Development of Computational Fluid Dynamics Based Artificial Neural Network Metamodels For Wastewater Disinfection

ii
Development of Computational Fluid Dynamics based Artificial Neural

Network Metamodels for Wastewater Disinfection
A Thesis
Submitted to the Faculty
of
Drexel University
by
Wangshu Wei
in partial fulfillment of the
requirements for the degree
of
Doctor of Philosophy
September 2018
iii
To My Family
iv
ACKNOWLEDGEMENTS
First of all, I want to thank my academic advisors, Professors Bakhtier Farouk, and
Charles Haas. I would not be successful without their kind support, guidance and
mentoring. With their consideration, I conquered all the challenges on the road. With
their help, I went through the most difficult time of my life during this period. With their
advice, I corrected the direction of the path of my life. They are not only my teachers in
research, but also my leaders in life.
Secondly, I am very very grateful to my parents. They sacrificed their life to realize my
dream. Their support was the strongest motivation for me to achieve what I believed.
During the past five years, we were ten thousand kilometers apart, we did not have much
time to be together. Their perseverance was the example that I am following all the time.
At last, I would say thankyou to my beloved wife, Yue Wang. It was her love, companion
and caring that made this thesis possible. Her love was my courage when facing
predicament, her companion was my consolation in this foreign place, her caring was my
lighthouse when I felt lost.
Thank PeroxyChem (Mr. Philip Block ), the department of Mechanical Engineering and
Mechanics and the L.D. Betz Chair Funds (via Professor Charles Haas) for financial
support.
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Table of Contents
ACKNOWLEDGEMENTS .......................................................................................................... iv
LIST OF FIGURES...................................................................................................................... vii
LIST OF TABLES......................................................................................................................... xi
ABSTRACT .................................................................................................................................. xii
I. INTRODUCTION .................................................................................................................... 1
II. BACKGROUND AND LITERATURE REVIEW .............................................................. 5
2.1 CFD techniques in wastewater process ............................................................................. 5
2.2 Turbulent modeling in CFD ............................................................................................... 8
2.3 Applications of PAA in wastewater treatment................................................................ 13
2.4 ANN Based Metamodel ..................................................................................................... 16
III. COMPUTATIONAL FLUID DYNAMICS MODELING .............................................. 19
3.1 Introduction ....................................................................................................................... 19
3.2 Mathematical model .......................................................................................................... 19
3.3 Turbulent Modeling .......................................................................................................... 21
3.4 Grid Generation and Independence Study ..................................................................... 24
3.5 Validation of CFD models................................................................................................. 26
IV. MIXING OF TWO GASEOUS FLOWS AND MISCIBLE LIQUIDS IN A T-
JUNCTION ......................................................................................................................... 32
4.1 Introduction ....................................................................................................................... 32
4.2 Problem Statement ............................................................................................................ 34
4.3 Mathematical Formulation ............................................................................................... 38
4.4 Numerical Scheme, Boundary and Initial Conditions ................................................... 41
4.5 Results and Discussions..................................................................................................... 44
V. THERMAL MIXING OF TWO LIQUIDS IN A T-JUNCTION ..................................... 67
5.1 Introduction ....................................................................................................................... 67
5.2 Problem Description.......................................................................................................... 68
5.3 Methodology....................................................................................................................... 70
5.5 Conclusions ........................................................................................................................ 89
VI. CFD SIMULATIONS ON PILOT SCALE WASTEWATER TREATMENT
REACTOR WITH THE STUDY OF MIXING ENHANCEMENT....................................... 90
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6.1 Problem Description.......................................................................................................... 90

6.2 3-D CFD Model of the Pilot Scale Reactor ...................................................................... 91
6.4 Mixing Enhancement with Inlet Variations .................................................................... 95
6.5 Conclusions ...................................................................................................................... 103
VII. DEVELOPMENT OF ANN BASED METAMODEL ON WASTEWATER
TREATMENT PROCESSES WITH PAA ............................................................................. 104
7.1 Introduction ..................................................................................................................... 104
7.2 Methodology..................................................................................................................... 105
7.3 Development of 3-D CFD Model .................................................................................... 111
7.4 Results and discussions ................................................................................................... 114
7.5 Development of Metamodel based on ANN .................................................................. 117
7.6 VALIDATION OF ANN BASED METAMODEL....................................................... 121
7.7 Conclusions ...................................................................................................................... 128
VIII. SUMMARY AND SUGGESTIONS FOR FUTURE RESEARCH ........................... 131
8.1 Summary .......................................................................................................................... 131
8.2 Suggestion for Future Research ..................................................................................... 133
LIST OF REFERENCES.......................................................................................................... 135
VITA ........................................................................................................................................... 140
LIST OF PUBLICATIONS ...................................................................................................... 140
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LIST OF FIGURES
Figure 1 Techniques for metamodeling (Wang and Shan, 2007) .................................................. 18
Figure 2 The grid generation of a T-junction pipe (with 900,000 cells) ....................................... 25
Figure 3 Grid Independence Study of (a) T-junction mixing ........................................................ 26
Figure 4 Comparison of methane concentration from the simulations and the experiments at R =
11.0, d/D = 0.014, z/D = 3.0, Rem = 21,000, Rej = 4000, Sct = 0.9 ............................................. 27
Figure 5 Comparison of grayscale images (a) experiment (b) CFD simulation at 15:00 Sec ....... 29
Figure 6 T-junction simulation with inclined jet inlet (a) 3-degree forward; (b) 3-degree backward
....................................................................................................................................................... 31
Figure 7 Contour plot of tracer with a rough nozzle ..................................................................... 31
Figure 8 Schematic of 3-D T-junction geometry considered (not for scale) ................................. 35
Figure 9 Grid Generation of the T-junction with d/D = 0.1 .......................................................... 43
Figure 10 Normalized cm (maximum concentration) distribution of air-methane and water-PAA
solution cases along the axial length for d/D = 0.1 and 0.2 ........................................................... 44
Figure 11 Contour plot of normalized (a) methane, Sc = 0.75; (b) PAA, Sc = 700 concentration at
different cross-section plane. d/D = 0.2, Rem = 200, Rej = 40 ..................................................... 46
Figure 12 Plot of degree of laminar mixing along the downstream length for the air-methane and
the water-PAA solution cases, d/D = 0.1 and 0.2, Rem = 200, Rej = 40 ...................................... 48
Figure 13 Comparison of methane concentration from the simulations and the experiments
(Forney and Lee, 1982, Forney, Noureddine and Hanh, 1996) at R = 11.0, d/D = 0.014, z/D = 3.0,
Rem = 21,000, Rej = 4000, Sct = 0.9 ............................................................................................ 49
Figure 14 Normalized maximum concentration of methane at different axial locations (compared
with experimental data) ................................................................................................................. 50

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Figure 15 Contour plots of methane concentration at center vertical plane at different times d/D =
0.1, R = 3.73, Rem = 21,000, Rej = 4000, Sct = 0.9 ..................................................................... 52
Figure 16 Contour plot of methane concentration at the exit plane, time average from 3.600 sec to
3.620 sec; R = 2.45 and d/D = 0.2, Rem = 21,000, Rej = 6000, Sct = 0.9 .................................... 53
Figure 17 Comparison of liquid-liquid mixing and gas-gas mixing at R = 2.45, d/D = 0.2, Rem =
21000, Rej = 6000 Sct = 0.9 and R = 3.73, d/D = 0.1, Rem = 21000, Rej = 4000 Sct = 0.9 ........ 55
Figure 18 Contour plots of PAA solution concentration at center vertical plane at different times
(a) t =20.0 s (b) t =20.5 s (c) t = 21.0 s (d) t = 21.5 s and (e) t = 22.0 s; ....................................... 57
Figure 19 Contour plot of PAA concentration at the exit plane, with R = 3.73 and d/D = 0.1, time
average period: 49.80 sec to 50.00 sec, Rem = 21,000, Rej = 4000, Sct = 0.9 ............................. 58
Figure 20 Comparison of grayscale images of the side-view instantaneous concentration field for
R = 3.06, d/D = 0.1667, Rem = 20,850, Rej = 10,630. Screenshot of simulation is taken at 15.00
sec .................................................................................................................................................. 60
Figure 21 Instantaneous velocity field on the center plane of the tee mixer, R = 3.06, d/D =
0.1667, Rem = 20,850, Rej = 10,630. Screenshot of simulation is taken at 15.00 sec .................. 62
Figure 22 Time-averaged tracer concentration at vertical center plane, where R = 3.06,
Rem=20,850, Rej=10,630. Time averaging period from the present CFD simulation: 22.0 sec to
22.2 sec .......................................................................................................................................... 63
Figure 23 Contour plots of tracer (sodium fluorescein) concentration at center vertical plane at
different times (a) t =15.0 s (b) t =15.5 s (c) t = 16.0 s (d) t = 16.5 s and (e) t = 17.0 s; d/D =
0.1667, R = 3.06, Rem = 20,850, Rej = 10,740, Sct = 0.9 ............................................................ 65
Figure 24 Schematic of 3-D T-junction geometry considered (not for scale) ............................... 69
Figure 25 Grid Generation of the T-junction (a)prospective view; (b) Cross-sectional view of the
T-junction ...................................................................................................................................... 74
Figure 26 y+ at the top wall of the main pipe after the jet nozzle at y = 0.0381m. ....................... 76
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Figure 27 Visualized image of the interface between two flows in Z/A = 0 from (a) Experiment;
(b) CFD simulation result .............................................................................................................. 78
Figure 28 Mean velocity vector diagram in the symmetric plane of Z/A = 0. (The solid lines show
the time-averaged interface between the main and branch flows obtained by the flow
visualization.) (a) Experiment; (b) CFD simulation result ............................................................ 79
Figure 29 Profiles of the mean normalized temperature at (a) x = 0; (b) x = 1.0; (c) x = 3.0 ....... 81
Figure 30 Temperature contour at center plane at (a) t = 15.00 sec; (b) t = 15.30 sec; (c) t = 15.60
sec; (d) t = 15.90 sec; (e) t = 16.20 sec; at TR = 1.28, VR = 3.0. .................................................. 83
Figure 31 Time-averaged temperature contour plot at exit plane (15 pipe diameter downstream).
TR = 1.28, VR = 3.0. ..................................................................................................................... 84
sec; (d) t = 15.90 sec; (e) t = 16.20 sec; at TR = 1.09, VR = 3.0. .................................................. 86
TR = 1.09, VR = 3.0. ..................................................................................................................... 86
Figure 34 Comparisons of the degree of mixing between TR = 1.28 and TR = 1.09, where (a) VR
= 3.0; (b) VR = 2.0 ........................................................................................................................ 88
Figure 35 The Pilot-scale Serpentine Reactor. (Photo courtesy of PeroxyChem)......................... 90
Figure 36 Zoomed-in Inlet pipe..................................................................................................... 91
Figure 37 (a) Geometric model of 3-D CFD simulations;............................................................. 92
Figure 38 Grid generation of serpentine contactor ........................................................................ 93
Figure 39 (a) mechanical diamgram of baffle plate. (b) CFD geometric model of baffle plate .... 93
Figure 40 Contour plots of PAA concentration at 5.0 sec simulating time at (a) center plane; (b)
exit ................................................................................................................................................. 94
Figure 41 Instanteous contour plot of PAA in the first channel of the serpentine contactor at 9.0
sec. ................................................................................................................................................. 95
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Figure 42 Three jet inlet configurations. (a) Inserted straightly (b) inserted with 90-degree turn
downstream; (c) inserted with 90-degree turn upstream ............................................................... 96
Figure 43 Contour plots of the tracer concentration at center vertical plane (a) Inserted straightly
(b) inserted with 90-degree turn downstream; (c) inserted with 90-degree turn upstream............ 97
Figure 44 Contour plots of tracer concentration at cross-sectional planes (a) Inserted straightly (b)
inserted with 90-degree turn downstream; (c) inserted with 90-degree turn upstream ................. 98
Figure 45 Contour plots of tracer concentration at the outlet (a) inserted vertically; (b) inserted
with a 90-degree turn downstream; (c)inserted with a 90-degree turn upstream ........................ 100
Figure 46 The plot of the degree of mixing ................................................................................. 101
Figure 47 The plot of pressure head (a) inserted vertically; (b) inserted with a 90-degree turn
downstream; (c)inserted with a 90-degree turn upstream ........................................................... 102
Figure 48 (a): top view; (b) prospective view of a full-scale reactor. ......................................... 106
Figure 49 (a) Contour plot of PAA Residual concentration; (b) Contour plot of N survival ratio at
center horizontal plane ................................................................................................................ 115
Figure 50 Plot of CFD predicted N survival ratio at the exit....................................................... 116
Figure 51 Schematic of an ANN based metamodel structure...................................................... 117
Figure 52 Performance Plot of N survival ratio. ......................................................................... 120
Figure 53 Performance Plot of PAA residual concentration. ...................................................... 121
Figure 54 Validation plot of N survival ratio metamodel ........................................................... 123
Figure 55 validation plot of PAA residual concentration metamodel ......................................... 124
Figure 56 The configuration of the pilot scale reactor ................................................................ 125
Figure 57 Validation plot with experiments in the pilot scale reactor. A 1 log experimental error
is shown for comparison.............................................................................................................. 126

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LIST OF TABLES
Table 1 Listing of the main variables ............................................................. 37
Table 2 Listing of the main variables for the mixing problems ...................... 70
Table 3 List of variables ............................................................................... 109
Table 4 The range of the 11 variables ........................................................... 110
Table 5 Sample space generated by HSS ...................................................... 111
Table 6 The values of variables in the base model ....................................... 114
Table 7 Criteria for survival ratio ................................................................. 119
Table 8 Criteria for PAA residual concentration .......................................... 119
Table 9 Dataset for validation ....................................................................... 122
Table 10 Parameter table for the experiment after scale-up ......................... 125
Table 11 Parameter table with Sf = 3,000..................................................... 127
Table 12 Parameter table with Sf = 30,000................................................... 127
Table 13 Average bias and Mean squared error in the sensitivity study ...... 127
xii
ABSTRACT
Development of Computational Fluid Dynamics based Artificial Neural

Network Metamodels for Wastewater Disinfection
Wangshu Wei
Bakhtier Farouk, Advisor, Ph.D
Charles N Haas, Advisor, Ph.D
The mechanisms of the mixing of two streams are investigated numerically. The transport
processes of both mass and heat transfer in the mixing of either two gases or two miscible
liquids are studied with 3-D time-dependent computational fluid dynamics (CFD)
simulations. The flow fields are calculated for the T-junction (of two circular cross-
section pipes that meet orthogonally at a junction) which is one of the most common
mixing devices in the study of mass and heat transfer. For turbulent flow regimes, the
large eddy simulation (LES) technique is employed. Second-order differencing scheme is
applied in the simulation to minimize numerical diffusion. The results obtained by the
numerical simulations are verified with available experimental data in the literature for
air-methane mixing in a T-junction. In the wastewater disinfection process, Peracetic acid
(PAA) is an effective anti-microbial agent for disinfection and has a significant
applicability in wastewater treatment processes. Similar to other chemical disinfection
technologies, such as chlorination, and ozonation, the performance of PAA is determined
by hydraulics of a disinfection contactor, chemical kinetics of microbial inactivation, and
specific water characteristics. On-site physical modelling on pilot scale has been an
important and usual method to validate the kinetics and the performance for a particular
system. However, physical modelling is expensive and time consuming. CFD technique
offers an alternative to physical modelling. With increasing computational power on

xiii
personal computers (PCs), applying CFD simulation on a full-scale reactor is becoming
more and more achievable. With proven accuracy on predicting the performance of full
scale facilities, CFD is now playing a significant role in the wastewater treatment
industry. A transient CFD simulation of a full-scale contactor with reasonable accuracy
can be achieved within hours on PCs, which significantly lower the cost of undertaking
physical modelling experiments. Metamodels based on artificial neural network (ANN)
are computationally efficient mathematical approximations to a highly complex system
with multiple non-linear features. With a parametric study of CFD simulations providing
training dataset, the metamodel is able to be calibrated to predict the performance of a
variety contactors with different geometries, inlet conditions and chemical kinetics. In
this thesis, the results of microorganism inactivation and PAA decay in full scale
contactors using three-dimensional CFD models are presented. Then the results of the
simulations were applied to develop ANN-based metamodels. The performance of
metamodels were validated with both CFD simulations and pilot scale experiments.
1
I. INTRODUCTION
Mixing of fluid streams plays a key role in many areas in the industry and in nature. An
optimum condition of mixing is desired for enhancement of species mixing, heat and mass
transfer, combustion and other chemical reactions. For example, good mixing can promote
the efficiency of fuel combustion in an engine. In wastewater disinfection systems, good
mixing of a disinfectant with wastewater enhances the efficiency of treatment.
One of the most encountered mixing devices is a T-junction pipe. The T-junction containing
a transverse pipe and a 90º branch is widely used in mixing of two fluids (in gaseous or
liquid form). The geometry can be utilized in a chemical reactor, combustion chamber,
piping system, etc. Gas mixture flows appear in diverse applications. Examples include
pollutant dispersion, chemical processing, and combustor mixing and reaction. Previous
discussion was carried out on the mixing of two gases (air and methane) with no heat
transfer considered in a T-junction (Forney and Lee, 1982). However, it is also common
that the two streams are having different temperature. For example, cool air flow is mixing
with a hot air flow in an HVAC unit (Hirota, Mohri, Asano and Goto, 2010). Liquid-liquid
mixing problems with temperature variations are also common in industry and in nature. A
previous study of liquid-liquid mixing problem was the mixing of water with water-sodium
solution in a T-junction (Pan and Meng, 2001). T-junctions are also used for the mixing of
wastewater and disinfectant in wastewater treatment process, the mixing of hot water with
cooling water in a power plant (Naik-Nimbalkar, Patwardhan, Banerjee, Padmakumar and

2
Vaidyanathan, 2010), etc. Therefore, the hot water mixing with cooling fluid is considered
as a candidate in liquid-liquid mixing problem in a T-junction.
The mixing of two flows in a T-junction mixing chamber contains mass and heat transport
processes, thus the process is complex. Previous studies on T-Junction mixing showed the
mixing behaviors and flow structures between the main flow and the jet in detail (Wei,
Farouk and Haas, 2017). With increasing power of computing, CFD simulations are applied
in the present study to predict the flow properties and mixing characteristics of two fluids
(gas-gas or liquid-liquid) at a 90o T- junction of two pipes as well. As a balance on
computational cost and flow resolution, LES is becoming one of the most popular turbulent
modeling techniques in CFD. LES has been proven to be accurate on both mass transfer
and heat transfer processes.
In this study, CFD simulations of the mixing of two gaseous flows is carried out first for
validation purpose. In the gaseous mixing case, a cold air flow is introduced from the main
inlet, a stream of hot air is injected from the jet flow inlet. The main flow Reynolds number
is denoted by Rem, inlet jet Reynolds number is denoted by Rej. The mixing of two streams
is studied under turbulent flow conditions, where Rem ~ 15,000. After the fidelity of the
CFD model is validated, another series of simulations are focused on the mixing of two
water streams, i.e. cool water flow mixing with hot disinfectant solution (0.3% water-
peracetic acid mixture) to represent the scenario in a pilot scale wastewater treatment
reactor. In the liquid-liquid study, cold water flow is introduced from the main pipe inlet
and hot water is injected from the jet flow inlet. The mixing of the two liquid flows are
studied with a Reynold number of ~20,000.

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Peracetic acid (PAA) is an efficient disinfectant for its wide spectrum of antimicrobial
ability. The significance of applying PAA as a disinfectant in wastewater treatment
industry has been emerging in recent years. The characteristics of PAA for microbial
wastewater disinfection such as ease of implementing treatment (without the need for
expensive capital investment), broad spectrum of activity even in the presence of
heterogeneous organic matter, absence of persistent toxic or mutagenic residuals or by-
products, no quenching requirement (i.e., no de-chlorination), short contact time, are all
desirable to the wastewater treatment industry, which makes PAA gain its popularity in
environmental engineering applications. CFD simulations can be used to predict performance
of chemical disinfection systems. However computational times remain sufficiently long to
prevent their use in optimal design. An artificial neural network (ANN) based metamodel is
considered as an alternative, A metamodel is a mathematical approximation to a multi-
dimensional system (Barton, 1994). Because of this nature, to perform metamodeling on
wastewater treatment process would reduce the computation cost dramatically (Hoque, Farouk
and Haas 2010; Wei, Farouk and Haas 2016). Therefore, in this study, ANN based metamodel to
approximate CFD results was assessed. The ANN metamodel was trained from a series of CFD
simulations of disinfection characteristics of PAA in a wastewater treatment contactor. The
design space was sampled using a quasi-random sampling technique. Quasi-random sampling is
one of the ‘space-filling’ designs (Wang and Shan, 2007). To generate space filling designs
for computer experiments or numerical simulations, sampling methods are applied to select
points in the design space t o create uniformly-spaced designs by minimizing discrepancy of
the sequence (Hoque, 2011). 40 different CFD cases on an 11-dimensional space are obtained
and used as input to the training process of metamodel development. Metamodels were
developed to predict disinfectant residual concentration and microbial inactivation rate on full
scale reactors. The performance of the ANN based metamodel is evaluated by comparison to
4
CFD simulation results and pilot-scale experimental measurements. As a mathematical
approximation method to a high dimensional nonlinear system, the ANN based metamodel shows
its ability to provide an efficient yet accurate solution to the wastewater disinfection process with
PAA.
5
II. BACKGROUND AND LITERATURE REVIEW

2.1 CFD techniques in wastewater process
After being applied for over twenty years, CFD has made significant contributions to the
design and optimization in the wastewater disinfection industry. CFD has been used, not
only in flow simulations, but also in reacting processes such as disinfection, and in the
optimal designs of reactors. Though it has demonstrated powerful abilities, computational
efficiency, and flexibility that can be used to resolve most kinds of problems, it is still
facing some challenges.
The first application of CFD in wastewater disinfection is to simulate flow. In most
research that applied CFD, the common stages of a complete disinfection process
simulation are: flow simulation, tracer transport simulation, reaction process simulation,
and inactivation simulation.
In order to study the hydraulic efficiency of the water treatment system, tracer transport
simulation is applied. In the simulation, tracer is always treated as an inert particle. Either
a Lagrangian approach of particle tracking or an Eulerian approach of solving a transport
equation for concentration has been applied. However, latter method is more widespread
since most CFD codes are based on Eulerian system. For reaction process simulation, the
main purposes are to predict inactivation, and also potentially formation of disinfectant
byproducts. With this purpose, a transport equation of all species has to be solved. In the
inactivation simulation, reactions between microorganisms and disinfectant are
introduced as what is done on the previous stage.

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The first two-phase flow CFD code for ozone disinfection came into being at the end of
1990s (Cockx et al., 1999; Ta and Hague, 2004; Bolaños et al., 2008; Bartrand et al.,
2009; Talvy et al., 2011) Within last two decades, the development of CFD has been
conducted to solve more complicated problem, increase the accuracy, and save the
computation costs. Not only simulating flows in lab-scale contactors, but also applied to
full-scale reactors, CFD became the most reliable and most widely used method in this
field comparing to other modeling methods such as plug flow reactor (PFR) or
completely mixed flow reactor (CMFR) (Zhang et al., 2014). For parametric studies,
there are many parameters that would affect the disinfection process. The parameters
include: pH, temperature, flow rate, bubble size variation (for ozone disinfection), inlet
configurations, and so on. Optimization of contactor configuration aims to improve
disinfection efficiency economically. How to reduce short-circuiting, how to reduce dead
zones are the key to achieve the optimal efficiency. Increasing the number of baffles,
rearranging the reactors, adjusting the locations of inlet, outlet, and diffusers would make
contributions.
Though CFD techniques have been being developed rapidly in last two decades, there are
still several challenges that we are facing. These challenges include: 1) unsteady flow
structure effect, 2) multi-phase flow effect, 3) complexity of reaction system, 4)
uncertainty of inactivation kinetics, and 5) closure problem for chemical source terms.
These challenges may cause a lot of inaccuracies that could limit their applicability.
In order to overcome unsteady flow structure effect, the method has to be chosen
appropriately for each particular problem. For instance, in UV disinfection application,
Wols et al. (2010b) found that RANS wrongly predict local flow features around a UV
7
lamp which is a typical unsteady flow structure in a flow around a blunt body. LES was
employed and matched the experimentally measured velocity profile better than RANS.
Zhang et al. (2014b) investigated a baffled contactor and a column contactor which are
typically used for ozone and chlorine disinfection and showed that LES is a more reliable
strategy than RANS in simulating tracer transport in column contactors due to its ability
to better predict the spatial transition to turbulence characterizing the flow. Therefore, in
further study, higher resolution approaches such as LES, detached LES, or even DNS
should be involved if computational cost could be affordable. The multi-phase flow effect
doesn’t need to be considered in liquid-liquid flows, i.e. chlorine disinfection or peracetic
acid disinfection, as opposed to the ozone disinfection process. Most previous ozone
studies Cockx et al., 1999; Ta and Hague, 2004; Bolaños et al., 2008; Talvy et al., 2011).
neglected this effect because of two reasons: 1) unknown parameters, such as bubble size
distribution, mass transfer coefficients, models for closure of the two-phases, and so on;
2) simulation of single-phase flows are mathematically simpler with less computational
cost. However, this effect could not be neglect especially when studying in a column
contactor. The gas flows from bottom of the column upwards to the top because of
pressure gradient, while water goes against the direction that the ozone flows in. Thus, it
can impact the overall flow significantly. In future study, more simulations and
experiments of this effect need to be done so that we can understand the role of a gas
flow in disinfection process much better. The complexity of reaction system is caused by
the complex reaction mechanisms in the disinfection process. For example, once ozone
pumped into wastewater flow, many reactions are triggered. There is not only the ozone
8
decay reaction, a reaction between dissolved ozone and natural organic matters (NOM),
but also by-product formation reactions.
2.2 Turbulent modeling in CFD
For flow simulation, the biggest problem is how to describe a turbulent flow. Typical
Reynolds number in turbulent flow region for an internal flow is above 2,000, which is
most common scenario in the wastewater treatment process. Turbulent flow is very
complicated: it has a wide range of spatial and temporal scales from large spatial scales
that can be comparable to the size of flow, to the small scales even less than millimeters.
A similar situation arises for the temporal scales. Because of the random fluctuation in
turbulence, it is more difficult to model turbulent region. Therefore, a turbulence
modeling will help to reduce the difficulty of predicting the turbulent region. There are
three most popular turbulence models: Reynolds-averaged Navier–Stokes (RANS)
equations, Large-eddy Simulation (LES) and Direct Numerical Simulation (DNS).
DNS has the best accuracy of the three, because it solves Navier-Stokes equation directly
on the all spatial and temporal scales. However, DNS has a higher demand on fine grids
model, i.e. the grid for DNS should contain about Re9/4 points (Pope, 2000). For example,
if the Reynolds number for the mean flow is around 20,000, then it requires a meshing
with 4×109 cells, which make a great rise on computational time would take thousands of
hours computing on a PC. So far, we still cannot afford the computational cost today.
LES is an alternative to DNS, which has a good accuracy and an ability to predict the
spatial transition to turbulence characterizing the flow. RANS have a good computational
efficiency and accuracy on resolving mean flow.

9
In RANS methods, there are two major families, they are: k-ε and k-ω Family. k-ε
family has different models such as: Standard k-ε Model, RNG K-ε Model, Realizable k-
ε Model, Two-Layer k-ε Model (ESI-Group, 2017). According to CFD-ACE modules
2017 (ESI-Group, 2017), the k-ω Family contains such as k-ω SST, Wilcox etc. The
main idea is to describe the flow field with two introduced variables: one is for the
turbulent kinetic energy, k, and the other is either for the rate of dissipation, ε., or for the
specific rate of dissipation, ω.
There are two transported variables in k-ϵ model. The first variable determines the energy
in the turbulence and is called turbulent kinetic energy (k). The second variable is the
turbulent dissipation (ε) which describes how much the turbulent kinetic energy will
dissipate to the surrounding fluid. The idea of k-ϵ model is Reynolds decomposition,
which mathematically separates the time-averaged and fluctuating parts of the flow. The
flow velocity ui is to be decomposed as:
ui = ui + ui ' (0.1)
where ui is the averaged laminar velocity, ui’ is turbulent fluctuation.
Turbulent kinetic energy in per unit mass, k, is defined as:
1 2 2 2
k= (u + v + w ) (0.2)
2
Then the transport equations for k-ϵ models are:
∂( pk ) ∂( pu j k ) ∂  µt ∂k 
+ = ρ P − ρε + (µ + )  (0.3)
∂t ∂x j ∂x j  σ x ∂x j 
and
10
∂( pε ) ∂( pu jε ) ρ Pε ρε 2 ∂  µt ∂ε 
+ = Cε1 − Cε 2 + ( µ + )ε  (0.4)
∂t ∂x j k k ∂x j  σ ∂x j 
The production term P is defined as:
 ∂u ∂u 2 ∂um  2 ∂um
P =ν t  i + j − δ − k
 ∂x ∂x 3 ∂x ij  3 ∂x (0.5)
 j i m  m
The five constants used in this model are as follows:
C µ = 0.09,
C ε1 = 1.44,
Cε 2 = 1.92,
σ x = 1.0,
σ s = 1.3
Compared to RANS, LES solves a “filtered” set of Navier-Stokes equation instead
(Yang, 2014). Filtering of LES is a mathematical operation intended to remove a range of
small scales from the solution to the Navier-Stokes equations. Because the principal
difficulty in simulating turbulent flows comes from the wide range of length and time
scales, this operation makes turbulent flow simulation cheaper by reducing the range of
scales that must be resolved. The LES filter operation is low-pass, meaning it filters out
the scales associated with high frequencies. A LES filter can be applied to a spatial and
temporal field and the filter size is decided by maximum grid size and time step. Any
spatial fluctuation smaller than grid size will be filtered out, and similarly, any temporal
11
frequency higher than time step frequency will be filtered out as well. Therefore, filtered
governing equations become as following:
Filtered conservation of mass
∂ ui
=0 (0.6)
∂ xi
Filtered conservation of momentum
∂ ui ∂ 1 ∂p
+ (ui u j ) = − + ν∇ 2 ui + f i (0.7)
∂ t ∂x j ρ ∂ xi
Furthermore, the filtered advection term can be split up, following Leonard (Leonard,
1974),
u i u j = τ ijr + u i u j (0.8)
where τ ijr is the residual stress tensor. The filtered momentum equations become
(neglecting body force),
∂ ui ∂ 1 ∂p ∂ ∂ τ ijr
+ (u i u j ) = − + 2ν S ij − (0.9)
∂t ∂x j ρ ∂ xi ∂x j ∂x j
where S ij is the rate-of-strain tensor.
Applying the Smagorinsky model (Smagorinsky, 1963) for sub-grid scale turbulence,
1
τ ijr − τ iiδ ij = 2ν t S ij (0.10)
3
where ν t is turbulent eddy viscosity.
A relationship between ν t and the filter size Δ can be found as,

12
ν t ~ ∆2 2S ij S ij (0.11)
The Smagorinsky model gives,
ν t = cs2∆2 2S ij S ij (0.12)
where cs is called Smagorinsky constant, cs = 0.1 has been chosen in the present
simulations.
As shown clearly above, RANS is solving the averaged Navier-Stokes equation which
gives a much better efficiency but at the same time, it fails to predict the fine structure of
the flow. LES on the contrary, is able to capture the large scale structure in the flow
which results in a much better flow realization. Wols et al. (2010) showed that the
accuracy of RANS is weakened when dealing with unsteady flow structure. In this
research, RANS wrongly predicted local flow features around a UV lamp which was a
typical unsteady flow structure in a flow around a blunt body. In this case, LES was
employed and matched the experimentally measured velocity profile better than RANS.
In order to overcome unsteady flow structure effect, the method has to be chosen
appropriately for each particular problem. Zhang et al. (2014b) investigated a baffled
contactor and a column contactor which are typically used for ozone and chlorine
disinfection. Results showed that LES is a more reliable strategy than RANS in
simulating tracer transport in column contactors due to its ability to better predict the
spatial transition to turbulence characterizing the flow. Therefore, in further study, higher
resolution approaches such as LES, detached LES, or even DNS should be involved if
computational cost could be affordable.

13
2.3 Applications of PAA in wastewater treatment
Peracetic acid (PAA) is the peroxide of acetic acid (AA). The product is
commercially available as a quaternary equilibrium solution of acetic acid (CH3COOH),
hydrogen peroxide (HP, H2O2), PAA (CH3CO3H) and water, as shown in the following
equation (Alasri et al., 1992; Gehr et al., 2002; Block, 1991):
CH3CO2H + H2O2 ⇆ CH3CO3H + H2O
where CH3CO2H = acetic acid, CH3CO3H = peracetic acid; H2O2 = hydrogen peroxide.
Industrially, PAA is mass-produced from the reaction of acetic acid with hydrogen
peroxide in a sulfuric-acid environment, where sulfuric acid acts as a catalyst (Block,
1991). The PAA solution is always a mixture of PAA, AA and HP. Although hydrogen
peroxide is also considered as an effective disinfectant which can make additional
contribution to the disinfection power of the PAA mixture, PAA is a stronger
antimicrobial disinfectant compared to HP, and is able to rapidly react at low
concentrations against a wide spectrum of microorganisms (Baldry, 1983; Baldry and
French, 1989b; Fraser et al., 1984). It was found that HP required much larger doses than
PAA for the same level of disinfection (Wagner et al., 2002).
PAA in water is decomposed to AA, oxygen, and water, which is,
2CH3CO3H + H2O ⇆ 2CH3CO2H + H2O + O2
It has been shown that PAA produces no known toxic disinfection by-products (DBPs) in
water after disinfection (Baldry and Fraser, 1988; Monarca et al., 2001; Monarca et al.,
2002). This is one of the most important advantages of PAA over other typically used
chemical disinfectants in the treatment of wastewater or water such as gaseous chlorine,

14
sodium hypochlorite, chlorine dioxide, or ozone (Monarca et al., 2002). Once the
disinfectant is added to microbial containing wastewater, its consumption is driven by a
series of different reactions. There are three major reactions in which PAA is consumed
in water solution: instantaneous consumption, self-decay and the consumption during
reaction with microorganisms (Antonelli et al., 2013; Gehr et al., 2002; Yuan et al.,
1997).
Liberti and Notarnicola (1999) identified the PAA disinfectant activity as consequence of
the release of active oxygen, which likely oxidizes sensitive sulfhydryl and sulfur bonds
in proteins, enzymes, and other metabolites. According to the hypothesis advanced by
Pelczar and Chan (1986) the whole inactivation process is composed of four different
mechanisms:
1. Damage to the microorganisms’ cell wall;
2. Alteration of cytoplasmic membrane permeability;
3. Alteration of colloidal nature of protoplasm;
4. Inhibition of enzyme activity.
Gehr et al. (2002) concluded that for municipal primary effluents, PAA doses of 2 to 6
mg/L were needed to achieve 1000 colony forming units (CFU) per 100 ml of fecal
coliforms with a contact time of 60 min. For the secondary effluents, lower PAA doses of
0.6 to 4 mg/L were required to achieve 1000 CFU per 100 ml of fecal coliform. Lefevre
et al. (1992) recommended a dose in the range between 5 mg/L to 7 mg/L and 60 minutes
contact time in order to achieve effluent total coliform concentrations of less than 1000
CFU/100 mL and effluent fecal coliform concentrations of less than 100 CFU/100 mL.
15
PAA was also suggested to be applied with ultraviolet (UV) irradiation for wastewater
disinfection (Rajala-Mustonenet al., 1997). Because of the short residence time in UV
reactors, using PAA was an effective reinforcement to a short UV exposure. If
wastewater was in contact with PAA for a relatively longer time first, and then being
exposed to a short UV irradiation, a significant reduction of microorganisms could be
achieved.
Several factors that affecting PAA disinfection processes were identified. PAA can be
efficient in a wide range of temperatures. Nevertheless, in general, as in other chemical
reactions, the inactivation of microbial would be accelerated with an increased water
temperature during disinfection with PAA (Stampi et al., 2001). Another feature to be
considered is pH. With a lower pH value, PAA showed with greater activity (Colgan and
Gehr, 2001). An ideal environment for PAA against fecal coliforms was under neutral or
mildly acidic conditions (Baldry and French, 1989a).
Major disadvantages associated with PAA disinfection are the increases of organic
content in the effluent due to acetic acid and thus in the potential for microbial regrowth
(Lazarova et al. 1998). Another drawback to the use of PAA is its high cost, which is
partly due to limited production capacity worldwide. However, if the demand for PAA
increases, especially from the wastewater industry, mass production capacity might also
be increased in the future, thus lowering the cost. In such a case, in addition to having
environmental advantages, PAA may also become cost-competitive with chlorine. Thus,
PAA might replace chlorine-based disinfectants in wastewater treatment processes.

16
2.4 ANN Based Metamodel
A metamodel, first proposed by Blanning (1975) is a model of a complex numerical
simulation that serves as a surrogate for the more computationally intensive simulations.
Metamodeling allows for wider exploration of the input variables, improves the
understanding of the model to be generated and enables further studies for solution
optimization (Tabach, et al., 2007, Broad, et al., 2005). Areas that metamodels play a role
in are (Wang and Shan, 2007; Hoque, 2011):
1. Model approximation: Approximation of computationally intensive processes
across the entire design space;
2. Design space exploration: The design space is explored to enhance the engineers’
understanding of the design problem by working on a computationally inexpensive
metamodel;
3. Problem formulation: Metamodels can assist the formulation of an optimization
problem that is easier to solve or more accurate than otherwise;
4. Optimization support: Metamodeling can be applied and integrated to solve
various types of optimization problems that involve computation-intensive functions.
Meta modeling evolved from classical design of experiments theory (Wang and Shan,
2007). These methods include factorial or fractional factorial design, central
composite design, Box-Behnken design and Plackett-Burman design (Box, et al., 1978,
Montgomery, 2005). These methods tend to spread the sample points around boundaries
of the design space and leave a few at the center of the design space. For computer
experiments space filling design are recommended (Wang and Shan, 2007, Sacks, et al.,
17
1989). These are the orthogonal arrays, various Latin hypercube designs, Hammersley
sequences and uniform designs (Wang and Shan, 2007). Different types of metamodels
can be created such as regression models, artificial neural networks, radial basis
functions, and Kriging stochastic model (Wang and Shan, 2007). Hammersley sequences
and uniform designs belong to a more general group called low discrepancy sequences.
Hammersley sampling has been found to provide better uniformity than Latin
hypercube designs (Diwekar and Kalagnanam, 1997). Latin hypercube design is
uniform in one dimensional projection while the other methods tend to be more uniform
in the entire space. The number of sampling points or the appropriate sampling size is
dependent on the complexity of the function to be generated. In general, more sample
points mean more information of the function but at a higher expense.
Metamodels have been used in a wide variety of applications, including calibrating water
distribution systems, modeling of chemical reactors, modeling of aircraft operation
predicting groundwater contamination and combat simulation (Alam, et al., 2004).
Levandler and Payraudeau (2007) developed a metamodel for optimizing the design of
storm water detention basins. Galleli and Soncini – Sessa (2010) applied the
metamodeling design approach for the design of release policies in reservoir systems
serving irrigation districts by modeling the dynamics of the irrigation demand through
metamodels. The metamodeling approach was also applied to a water quality and
hydraulics – based optimization problem for water distribution systems with the objective
of developing a metamodel as a substitute for the simulation model, EPANET (Broad, et
al., 2005). The developed metamodel was approximately 700 times faster than the
simulation model and similar optimal solutions were obtained (Broad, et al., 2005).
18
ANNs have increasingly been applied instead of the conventional regression models
to develop metamodels. This is because ANNs can m o r e e f f i c i e n t l y represent
complex, nonlinear functions than other forms (such as polynomials). Tabach et al. (2007)
developed an ANN based metamodel to assess groundwater contamination involving the
release of toxic or hazardous materials.
Figure below summarizes the techniques for metamodeling (Wang and Shan, 2007).
Figure 1 Techniques for metamodeling (Wang and Shan, 2007)
The most common metamodeling approach is to apply the design of experiments to
identify an efficient set of computer runs or numerical experiments and then apply
regression analysis techniques to create a polynomial approximation to the computer code
(Wang and Shan, 2007, Simpson, et al., 2001). Furthermore, a better solution of producing
a metamodel of CFD results with ANNs has emerged with the Hoque’s study (Hoque,
2011). In the study, it was shown that the ANN based metamodeling performed better than
a polynomial fitting (Hoque, 2011).

19
III. COMPUTATIONAL FLUID DYNAMICS
MODELING
3.1 Introduction
The numerical simulations were conducted using the commercial code CFD-ACE+ (ESI
Group, 2017). It was necessary for the current situation to be able to track particles in a
transient flow. CFD-ACE+ had the required features. Computational fluid dynamics
(CFD) is a mathematical modeling procedure whereby the fluid parameters are calculated
by solving the Navier-Stokes equations. To obtain a solution of the equations
numerically, a discretization method was applied which approximates the differential
equations by a system of algebraic equations. The approximations were applied to small
domains in space (grid size) and/or time (size of time step). These algebraic equations
were solved through iterative techniques.
The CFD model applied to simulate the wastewater disinfection process with PAA
comprised of two main sections: transport equations and chemical reactions. The sections
below are discussing about the two sections respectively.
3.2 Mathematical model
The mathematical model in the simulations of wastewater treatment process is listed
below:
Continuity Equation
∂ui
=0 (1.1)
∂xi
20
Momentum Equation
∂ui ∂ 1 ∂p  ∂u ∂u 
+ (ui u j ) = − +ν  i + j  + Fi (1.2)
∂t ∂x j ρ ∂xi  ∂x ∂x 
 j i 
where ν is the kinematic viscosity, Fi is the body force term.
Species Equation
∂ci ∂c ∂  ∂ci 
+ uj i −  Di  = Si (1.3)
∂t ∂x j ∂x j  ∂x j 
where ci is the concentration of species i, Di is the mass diffusivity, Si is the source
term, which involved with chemical reactions.
Chemical Reactions in Wastewater Disinfection Process
To simplify the chemical kinetics, two reactions are mainly considered in the disinfection
process. They are: the reaction of PAA decay and the inactivation of microorganisms (N),
where N* represented inactivated microorganisms:
PAA → PAA* (1.4)
PAA+ N → PAA+ N* (1.5)
A recent batch study(Tizzoni, 2016) shows that PAA decays via immediate demand plus
first order decay in wastewater, and the inactivation of microorganisms with PAA follows
Hom’s power law (Hom, 1972). Therefore, the chemical kinetics may be written as,
d [PAA]
= −kd [PAA] (1.6)
dt
d[ N ]
= −mk *[PAA]n t m−1[ N ] (1.7)
dt
21
where kd is the decay rate constant of PAA, k* is the Hom’s law rate constant, m and
n are Hom’s law exponents.
Since an implicit form of equation (3.6) is needed to apply in CFD simulation, the Hom’s
power law can be transformed to an equivalent form only in state variables(Haas and
Joffe, 1994):
d[ N ]
= − mk
1
* m
n
[PAA] m [ − ln(
(
[ N ] 1− 1 m
)]
)
(1.8)
dt [ N ]0
3.3 Turbulent Modeling
Two turbulent modeling techniques are considered in the research. For full scale
wastewater treatment simulations, a k-ϵ model is applied. On the other hand, in order to
realize the flow field with higher fidelity, LES is chosen in studies of T-junction mixing.
k-ϵ model
The flow velocity ui is to be decomposed as:
ui = ui + ui ' (1.9)
'
where ui is the averaged laminar velocity, ui is turbulent fluctuation.
Turbulent kinetic energy in per unit mass, k, is defined as:
1 2 2 2
k= (u + v + w ) (1.10)
2
Then the transport equations for k-ϵ models are:
∂( pk ) ∂( pu j k ) ∂  µt ∂k 
+ = ρ P − ρε + (µ + )  (1.11)
∂t ∂x j ∂x j  σ x ∂x j 
22
and
∂( pε ) ∂( pu jε ) ρ Pε ρε 2 ∂  µt ∂ε 
+ = Cε1 − Cε 2 + ( µ + )ε  (1.12)
∂t ∂x j k k ∂x j  σ ∂x j 
The production term P is defined as:
 ∂u ∂u 2 ∂um  2 ∂um
P =ν t  i + j − δ − k
 ∂x ∂x 3 ∂x ij  3 ∂x (1.13)
 j i m  m
The five constants used in this model are as follows (ESI-Group, 2017):
C µ = 0.09,
C ε1 = 1.44,
Cε 2 = 1.92,
σ x = 1.0,
σ s = 1.3
LES - Filtered conservation of mass
∂ ui
=0 (1.14)
∂ xi
LES - Filtered conservation of momentum
∂ ui ∂ 1 ∂p
+ (ui u j ) = − + ν∇ 2 ui + f i (1.15)
23
1974),
u i u j = τ ijr + u i u j (1.16)
∂ ui ∂ 1 ∂p ∂ ∂ τ ijr
+ (u i u j ) = − + 2ν S ij − (1.17)
1
3
ν t ~ ∆2 2S ij S ij (1.19)
ν t = cs2∆2 2S ij S ij (1.20)
simulations.
24
3.4 Grid Generation and Independence Study
Mesh generation was carried out using CFD-Geom (ESI-Group, 2017), which is capable
to generate both structured and unstructured mesh. For a structured messing, codes use
quadrilaterals as elementary volume in 2-D whereas in 3-D hexahedra are generated. On
the other hand, unstructured grids require to generate triangles in 2D or tetrahedrals in a
3D domain as in Figure 2. Because the simplicity of the model geometries, most of the
grid generations are structured messing. The models in the study of mixing enhancement
with different inlet configurations (in Chapter 6) are combined with both techniques.
Grid independence is a key factor in numerical simulations. The term grid-independency
means that the numerical results of the simulation would not change with
increasing/decreasing the grid size which minimizing the error due to the numerical error.
For example, a model with coarsened mesh could have a larger truncation error.
Sometimes the error is too large to neglect. Therefore, to perform a grid independence
study is necessary.
In the T-junction mixing study, four CFD model were generated with 300,000; 600,000;
900,000 and 1,200,000 structured cells respectively. Figure 2 below showed the grid
generation of 900,000 cells.

25
(a)
(b)
Figure 2 The grid generation of a T-junction pipe (with 900,000 cells)
Following the experimental work of Forney et al. (Forney and Lee, 1982, Forney,
Noureddine and Hanh, 1996), simulations of mixing of two gases (air and methane) in a
T-junction were carried out for grid independence study by carefully matching the
parameters with their experiments. As an indicator of mixing thoroughness, the cross-

26
sectional maximum concentrations were collected for comparison. The results are shown
in Figure 3.
Figure 3 Grid Independence Study of (a) T-junction mixing
It is clear that the model with 300,000 performed most poorly among four simulations. It
over-predicted the mixing thoroughness. However, when increasing the grid size from
900,000 to 1,200,000, there was very little difference between the two simulations.
Therefore, the model with 900,000 structured cells was used in the T-junction
simulations.
3.5 Validation of CFD models
In order to test if CFD simulations are providing reasonable predictions, validation is a
necessary step. One way to validate the CFD simulations is to compare the CFD
predictions with experimental results. In this study, the T-junction CFD model is test with
experimental measurements (Forney and Lee, 1982; Pan and Meng, 2001).
27
Forney et al. discussed the optimum mixing conditions of two gaseous flow in a T-
junction. In the experiments (Forney and Lee, 1982, Forney, Noureddine and Hanh,
1996), the two flow streams are air and methane-air mixture. The main flow Reynolds
number Rem = 21,000, and the jet flow Reynolds number Rej varies from 4,000 to 8,000.
Figure 4 below shows the normalized concentration profile of methane (c/cm) along the
center vertical line at the axial location where z/D = 3 and R (jet-to-pipe inlet velocity
ratio) = 11.0.
at R = 11.0, d/D = 0.014, z/D = 3.0, Rem = 21,000, Rej = 4000, Sct = 0.9
28
Pan and Meng (Pan and Meng, 2001) conducted two sets of experimental measurements
on T-junction mixing in liquid-liquid flows. The main flow is water and the jet flow is a
sodium fluorescein solution in water. The Reynolds number of the main flow is fixed at
20,850 in both cases; Reynolds numbers of the jet flow are 10,630 and 17,500 (Pan and
Meng, 2001). Simulations were carried out for the case with main flow Reynold number
equals to 20,850 and the jet flow Reynolds number of 10,630.
The Figures below are the comparison of grayscale images of the side-view instantaneous
concentration field for R = 3.06, d/D = 0.1667, Rem = 20,850, Rej = 10,630. Screenshot of
simulation is taken at 15.00 sec.
(a) Instantaneous image (Pan and Meng, 2001)

29
(b) Present simulations

Figure 5 Comparison of grayscale images (a) experiment (b) CFD simulation at 15:00
Sec
As shown above, there is noticeable difference between the two plots. CFD is not able
to predict the fine flow structure. Because of the nature of LES, small structures are filtered
out. Furthermore, a roll-up vortex on the left of the jet in the experiment plot (marked by
red frame) did not show up in CFD simulations. These differences might be caused by
imperfect geometry lineup, or the residual swirl in either the jet or the main flow, etc. The
numerical errors contribute to the difference as well, for example, LES filtered out small
structures, which is one of the reason that simulation predicts less diffusion. Besides, the
difficulty on matching experimental time and simulation time could be another factor as
well. Though the simulation conditions were carefully matched with the experimental
conditions (Pan and Meng, 2001), the predicted concentration field lacks some of the
details found in the experimental work. The LES filters out the sub-grid level fluctuations.
The alternate here is to carry out the direct numerical simulations (DNS) which can become
prohibitively expensive in time and resources. In addition, the simulations are for ideal
30
conditions, assuming no upstream or laboratory disturbances. Such effects are unavoidable
in most experiments. These could contribute to the mismatch of the finer details of the
experimental and computational results presented here.
To test out the assumptions above, a series of 2-D cases with imperfect geometries were
carried out. In the plots below, two cases were considered first with inclined jet inlet. This
could be a common scenario in laboratory. Bartend et al., found a perfect CFD model of a
vertical reactor was not providing a good prediction. In order to get a better correlations
with his experiment, 10 inclination on the vertical tank was made (Bartend, 2009).
In this case, we first looked at the two cases with 30 inclination forward and backward
(towards upstream and downstream).
(a)
31
(b)
Figure 6 T-junction simulation with inclined jet inlet (a) 3-degree forward; (b) 3-degree
backward
With only 30 difference, there is some significant difference between the two results.
Especially in the case with 3-degree forward inclination, the roll-up vortex showed up.
Furthermore, when installed the T-junction in the laboratory, the intersection of the two
pipes might not be smooth ideally. Therefore, to add a small roughness by blocking the
nozzle with 5% width is considered.
Figure 7 Contour plot of tracer with a rough nozzle
The simulation showed that the development of the roll-up vortex and providing more
flow structure. The observation from Figure 6 to 7 supported the previous assumption.
32
IV. MIXING OF TWO GASEOUS FLOWS AND
MISCIBLE LIQUIDS IN A T-JUNCTION
4.1 Introduction
Mixing of fluid streams plays a key role in many areas in the industry and in nature. An
optimum condition of mixing is desired for enhancement of species mixing, heat and mass
transfer, combustion and other chemical reactions. For example, good mixing can promote
the efficiency of fuel combustion in an engine. In wastewater disinfection systems, good
mixing of a disinfectant with wastewater enhances the efficiency of treatment. The T-
junction geometry is widely used in industry and research for mixing of two dissimilar
fluids (in gaseous or liquid form).
Gas mixing problems are common in engineering. Gas mixture flows appear in diverse
applications. Examples include pollutant dispersion, chemical processing, and combustor
mixing and reaction. The first systematic study of gas mixing with a T-junction was
conducted by Chilton and Genereaux (Chilton and Genereaux, 1930) who used smoke
visualization techniques to determine optimum mixing conditions. They concluded that
right angle configurations were as effective as any other geometry for good mixing. Chilton
and Genereaux also found that when the ratio of the velocity of the secondary flow to the
velocity of the main flow was 2-3 for their geometries, satisfactory mixing was obtained in
2-3 pipe diameters. Narayan (Narayan, 1971) used quantitative methods to measure the
degree of mixing of air-carbon dioxide feed streams in three pipeline mixers. Narayan
(Narayan, 1971), like Chilton and Genereaux (Chilton and Genereaux, 1930), found it was
33
possible to achieve quality mixing in a few diameters with perpendicular jet injection
devices but that parallel flow devices required up to 250 pipe diameters.
Following the work of Forney et al. (Forney and Lee, 1982, Forney, Noureddine and
Hanh, 1996) we consider the mixing of two gases (air and methane) in a T-junction.
Mixing two different liquids is important in the field of microfluidics. A micromixer is
one of the most basic devices in microfluidics. Due to the small size of the device,
pressure driven flows in simple channels (i.e. with smooth walls) are laminar and mostly
uniaxial, so that the confluent liquids tend to flow side by side. As the Schmidt number
(the ratio between kinematic viscosity ν and molecular diffusivity between two species
D1-2, ν/D1-2) is typically large for two miscible liquids – the mixing between two parallel
laminar liquid streams is weak. The subscripts 1 and 2 in D1-2 stand for the main flow and
the jet flow components. T-shaped micromixers have been investigated extensively in
recent years, as they are quite suitable to carry out fundamental studies to understand
mixing of liquids at the microscale (Nguyen and Wu, 2005).
Liquid-liquid mixing problems are also common in industry and in nature. Recently liquid-
liquid mixing problems with T-junctions have been intensely studied for problems in
microchannels (Raj, Mathur and Buwa, 2010). CFD techniques have been widely applied
in simulating wastewater disinfection process in the past decade since they can provide the
high accuracy on predicting reactor hydraulics, concentrations of bacteria and disinfectant
(Zhang, Tejada-Martínez and Zhang, 2014). T-junctions are also used for the mixing of
wastewater with disinfectants. Wastewater disinfection is a complex process where mixing
of the disinfectant and the wastewater is vital in process performance. Treatment techniques
vary in industrial, municipal and agricultural wastewater treatment process, due to the
34
different contaminations and competing reactions. There are many disinfection
technologies being applied. Each technique has its own particular usage. In all cases of
chemical disinfection, it is necessary to mix a strong solution of disinfectant with a larger
volume of fluid. This current work is motivated by the use of peracetic acid (PAA) as a
disinfectant.
4.2 Problem Statement
Computational fluid dynamic (CFD) simulations are carried out in the present study to
predict the flow properties and mixing characteristics of two fluids (gas-gas or liquid-
liquid) at a 90o T- junction of two pipes of dissimilar diameters. Following the work of
Forney et al. (Forney and Lee, 1982, Forney, Noureddine and Hanh, 1996), we first
consider the mixing of two gases (air and methane) in a T-junction. For the turbulent flow
field predictions the LES technique is used to predict the spatial-temporal evolution of the
mixing process. A schematic of the mixing problem considered in the T-junction is shown
below (Figure 8). The two flows are labeled as the main flow (in the larger pipe with
diameter D) and the jet flow (in the smaller pipe with diameter d).
35
Figure 8 Schematic of 3-D T-junction geometry considered (not for scale)
The main pipe with D = 11.43 cm is placed horizontally along the z-axis. The jet pipe
with smaller diameter is on the top and placed vertically along the x-axis. The diameter of
the inlet jet can be varied in order to control the jet-to-pipe diameter ratio i.e. d/D. The
distance from injecting point to the outlet is 15 times of main pipe diameter to ensure the
flow is fully developed when it exits.
In general, the larger pipe contains the main solvent and a solute is injected into the main
flow via the T-junction. Forney et al. (Forney and Lee, 1982) investigated gas-phase mixing
in a T-junction. In a succeeding paper (Forney, Noureddine and Hanh, 1996), they showed
that an optimized mixing condition can be determined by varying the geometry of the T-
junction, i.e. the jet-to-pipe diameter ratio d/D and inlet velocity ratio R = U j / U m ). Based
on the jet and the main flows, we define two Reynolds numbers viz. Rej ( U j d / ν and Rem
( U m D / ν , where U j
and U m are the mean inlet velocity components for the jet and main
flows respectively and ν is the kinematic viscosity of the mixing components (assumed to
be the same). The laminar Schmidt number ν /D1-2 is around 0.7 for gas-gas mixing (say
36
air/methane mixing) problems; however, the corresponding laminar Schmidt number is two
to three orders higher in liquid-liquid mixing problems indicating a low degree of mixing
between two liquids in laminar flows (Raj, Mathur and Buwa, 2010). In general, the
laminar mixing characteristics of two gases beyond the T-junction is stronger than that of
two liquids. For turbulent flows however, the Schmidt number is defined as ν t/Dt,1-2 where
ν t is the so-called eddy diffusivity and Dt,1-2 is the (sub-grid scale) turbulent mass
diffusivity (Tominagaa and Stathopoulosh, 2007).
In this study, for gas-gas mixing in a T-junction, we consider the mixing of air and methane
(0.3% methane) following the work of Forney and co-workers (Forney and Lee, 1982). A
series of three-dimensional CFD/LES simulations were carried out to simulate the air-
methane experiments. To simulate the liquid-liquid mixing, we consider two cases: (a)
mixing of water with a PAA-water solution and (b) mixing of water with a sodium
fluorescein solution in water (Pan and Meng, 2001). Wastewater contains microorganisms
(e.g., coliforms and E.coli) and the inactivation of microorganisms can be achieved by PAA
(Wei, Farouk and Haas, 2016). The case of mixing water with a sodium fluorescein solution
in water (Pan and Meng, 2001) is of particular interest as the experimental study provides
results that can be compared to the present simulations.
CFD simulations of mixing of two gases is considered first. In the gas-gas mixing case,
air flows in the main pipe, and 0.3% methane-air mixture is injected from the jet flow
inlet (see Table 1). The jet-to-pipe diameter ratio, d/D is chosen from following values:
0.014, 0.025, 0.1, and 0.2. The mixing of air and methane is studied under both laminar
and turbulent flow conditions. In laminar flows, we consider Rem ~ 200 and Rej ~ 40. In
turbulent cases we consider, Rem ~ 20,000 and Rej ~ 4,000.

37
Table 1 Listing of the main and the ranges of the parameters
Item Symbol Gas-gas mixing Liquid-liquid
mixing
Main pipe Rem 200 (laminar), 200 (laminar),

Reynolds 21,000 (turbulent) 21,000 and 20,850
number (turbulent)
Inlet jet Rej 40 (laminar), 40 (laminar),
Reynolds 4000 – 6000 (turbulent)
number
Jet-to-pipe d/D 0.014, 0.1, and 0.2 0.1 and 0.2;
diameter ratio 0.1667
Laminar Sc 0.75 700
Schmidt number
Turbulent Sct ScSGS(Smagorinsky, ScSGS(Smagorinsk
Schmidt number 1963) y, 1963)
Jet-to-pipe inlet R (= 2.0 (laminar) 2.0 (laminar)
velocity ratio U j / Um ) 2.45,3.73, and 11.0 2.45, 3.06, and
(turbulent) 3.73 (turbulent)
With the same geometry, two additional series of simulations were carried out on the
mixing of two miscible fluids, i.e. (a) water and peracetic acid solution (PAA) and (b)
water and sodium fluorescein solution in water. In the liquid-liquid study, water flows in
the main pipe and PAA solution (or sodium fluorescein solution in water) is injected from
the jet flow inlet. The mixing of the two fluids (gas-gas or liquid-liquid) are studied in
laminar and turbulent flow conditions. The Reynolds number ranges (for the laminar and
turbulent flows) in liquid-liquid case are kept in the same range as in the gas-gas mixing
simulations. For the water- sodium fluorescein solution in water (Pan and Meng, 2001),
the case with Rem = 20,850, and Rej = 10,630 was considered for comparison with the
present predictions. All parameters for the mixing problems considered are specified in
38
the Table 1. In the case of PAA, reactions were neglected due to the relatively short
residence times in the system being studied.
4.3 Mathematical Formulation
Laminar flows
The governing equations of mass, momentum and concentration for laminar mixing
problem in a T-junction are described below. It is assumed that the kinematic viscosities of
the two mixing species are close to each other.
Conservation of mass:
∂ui
=0 (2.1)
∂xi
Conservation of momentum
∂ui ∂ 1 ∂p
+ (ui u j ) = − +ν∇2ui (2.2)
∂t ∂x j ρ ∂xi
where ν is the kinematic viscosity.
Concentration conservation
∂ci ∂c ∂ 2 ci
+ u j i = D1− 2 (2.3)
∂t ∂x j ∂x j ∂x j
where the index ‘i’ can be either 1 or 2 for the normalized mass concentrations (c1 or
c2) of the two mixing components such that
c1 + c2 = 1.0 (2.4)
39
Turbulent flows
For simulating turbulent flows in the T-junction, we need to invoke a turbulence model.
There are three most popular turbulence models: the Reynolds-averaged Navier–Stokes
(RANS) equations, the Large-eddy Simulation (LES) and the Direct Numerical
Simulation (DNS). As a compromise between the accuracy of results and resource
requirements, we have used the LES model to simulate the turbulent mixing problems in
the T-junction.
Compared to DNS, LES solves a “filtered” set of Navier-Stokes equation instead (Yang,
2014). Filtering of LES is a mathematical operation intended to remove a range of small
scales from the solution to the Navier-Stokes equations. Because the principal difficulty
in simulating turbulent flows comes from the wide range of length and time scales, this
operation makes turbulent flow simulation cheaper by reducing the range of scales that
must be resolved. The LES filter operation is low-pass, meaning it filters out the scales
associated with high frequencies. A LES filter can be applied to a spatial and temporal
field and the filter size is decided by maximum grid size and time step. Any spatial
fluctuation smaller than grid size will be filtered out, and similarly, any temporal
frequency higher than time step frequency will be filtered out as well. Therefore, filtered
governing equations become as following:
∂ ui
=0 (2.5)
∂ xi
40
∂ ui ∂ 1 ∂p
+ (ui u j ) = − + ν∇ 2 ui + f i (2.6)
Furthermore, the filtered advection term can be split up, following Leonard(Leonard,
1974),
uiu j = τijr + ui u j (2.7)
∂ ui ∂ 1 ∂p ∂ ∂ τ ijr
+ (u i u j ) = − + 2ν S ij − (2.8)
1
3
ν t ~ ∆2 2S ij S ij (2.10)
41
ν t = cs2∆2 2S ij S ij (2.11)
simulations.
For the filtered concentration conservation equation,
∂ ci ∂ ∂q j
+ (u j ci ) = D1− 2 ∇ 2 c i − (2.12)
∂t ∂x j ∂x j
where D1-2 is diffusion coefficient, and qj is the sub-grid scale term, representing a
mass flux term which is critical to study mixing characteristics (Calmet and Magnaudet,
1997) . Applying the Smagorinsky model as the sub-grid scale model to the filtered
conservation equation,
νt ∂c
qj = (2.13)
ScSGS ∂x j
where ScSGS is the sub-grid-scale Schmidt number (~ henceforth the turbulent
Schmidt number Sct). A value of Sct = 0.9 is used in the present simulations.
4.4 Numerical Scheme, Boundary and Initial Conditions
The time-dependent simulations were carried out using the CFD-ACE+ software (CFD-
ACE, 2016) with a time step equal to 10-3 sec was used for the gas mixing cases and a
time step equal to 10-2 sec was set for the liquid mixing cases. A second order blended
upwind scheme was applied for the convective-diffusive terms and Crank-Nicolson
scheme with a blending factor of 0.7 was used for the temporal terms in the governing
42
equations. The internal relaxations for velocities and passive scalar were 0.2. The
convergence criterion for each variable is the same (set to 0.001 for the present
simulations) which is a requirement for the CFD-ACE+ solver (Meganathanm, 2018).
The grid generation (see Figure 9 below for a sample grid structure used in the study) was
accomplished in CFD-GEOM (the grid generator for CFD-ACE+ solver)(CFD-ACE,
2016). To balance the computation cost and the resolution of an eddy structure, 900,000
structured cells were applied in this model.
(a)
43
(b)
Figure 9 Grid Generation of the T-junction with d/D = 0.1
(a) cross-sectional view passing through the jet flow pipe; (b) perspective view.
At inlets of the domain, normal velocities in the profile of 1/7th power law were specified
for turbulent simulations. For laminar mixing on the other hand, a flathead velocity
profile was assigned. No-slip conditions were assigned for the walls. Initially, the main
pipe and was filled up with air (gas-gas flows) or water (liquid-liquid flows), while the jet
inlet was specified as air-methane mixture or PAA solution or sodium fluorescein
solution in water (Pan and Meng, 2001). At t ≥ 0.0 s, jet tracers, air-methane mixture or
PAA solution or sodium fluorescein solution in water was injected from jet inlet and air
or water started flowing from main inlet as well. The simulations were carried out for a
period of three times the theoretical residence time to diminish the effect of initial
conditions and ensure the flows become quasi-steady.

44
4.5 Results and Discussions
Laminar mixing of gas-gas and liquid-liquid streams
For laminar cases, the simulations were obtained for the geometry shown in Figure 8.
Mixing of air-methane (0.3% methane by volume in the jet flow) and water-PAA solution
(0.3% by volume of the jet flow) were studied with low Reynolds numbers, with Rem =
200, and Rej = 40 with jet-to-pipe inlet velocity ratio R = 1.0, and d/D = 0.1 and 0.2. Plots
of normalized maximum concentration of the solute cm - methane (for the gas-gas flows)
and PAA solution (for the water-PAA solution) cases are shown in Figure 10 below.
Figure 10 Normalized cm (maximum concentration) distribution of air-methane and water-PAA
solution cases along the axial length for d/D = 0.1 and 0.2
45
From Figure 10, it is evident that the mixing is faster for the gas-gas case (Sc = 0.7)
compared to the liquid-liquid case (Sc = 700.0) in laminar flows. The present simulations
also provide the nature of the 3-D mixing process in the flow geometry.
For the case described in Figure 8, the spatial distribution of the mixing components for
the air-methane the water-PAA solutions are shown in Figures 11 (a) and (b) respectively.
While the mixing process is quite vigorous for the air-methane case as evidenced in Figure
11 (a), the mixing of PAA solution in water is significantly less intense as shown in Figure
11 (b).
(a)
46
(b)
Figure 11 Contour plot of normalized (a) methane, Sc = 0.75; (b) PAA, Sc = 700 concentration at
different cross-section plane. d/D = 0.2, Rem = 200, Rej = 40
For the laminar liquid-liquid mixing, the PAA solution contours at downstream planes
tend to form a horse-shoe type vortex structure that retains its identity further
downstream. A recent research on thermal mixing of two water streams in a T-junction
(Karthick Selvam, 2017) had observed similar vortex structure at the near field of the T-
junction.
To evaluate the difference in the behavior of the two mixing cases, i.e. air-methane and
water-PAA solution, a degree of non-mixing parameter φ is defined as:
std (ci )
φ= (14)
mean (ci )
47
where std (ci) is the standard deviation of the tracer concentration on a given cross-section
plane; mean (ci) is the averaged tracer concentration on the same plane. A higher value of
φ would thus indicate a lower level of mixing. Figure 12 below shows the variation of φ
as a function of the normalized axial length (z/D ranging from 0.0 to 15.0) for the gas-gas
and liquid mixing cases for d/D values of 0.1 and 0.2 respectively. The degree of mixing is
good for the gas-gas (Sc = 0.75) mixing cases for d/D = 0.1 and d/D = 0.2 cases. On the
other hand, the water-PAA mixing is poor under laminar flow conditions for d/D = 0.1 and
d/D = 0.2 cases. From comparisons above, it is clear that Sc value is affecting the mixing
of two streams. With about three orders of magnitude difference in Sc value, the flow with
smaller Sc value (air-methane) has a much more thorough mixing.

48
d/D=0.2
0.2
d/D=0.1
0.1
Figure 12 Plot of degree of laminar mixing along the downstream length for the air-methane and
the water-PAA solution cases, d/D = 0.1 and 0.2, Rem = 200, Rej = 40
Turbulent mixing of gas-gas and liquid-liquid streams
Turbulent mixing of two gases
Forney et al. discussed the optimum mixing conditions of two gaseous flow in a T-
junction. In the experiments (Forney and Lee, 1982, Forney, Noureddine and Hanh,
1996), the two flow streams are air and methane-air mixture. The main flow Rem =
21,000, and the jet flow Rej varies from 4,000 to 8,000. Figure 13 below shows the
normalized concentration profile of methane (c/cm) along the center vertical line at the
49
axial location where z/D = 3 and R (jet-to-pipe inlet velocity ratio) = 11.0. The results
were time-averaged with last 0.02s (20 time-steps) in the simulation.
(Forney and Lee, 1982, Forney, Noureddine and Hanh, 1996) at R = 11.0, d/D = 0.014, z/D = 3.0,
Rem = 21,000, Rej = 4000, Sct = 0.9
and R = 20, d/D = 0.014, z/D = 3.0, Rem = 21,000, Rej = 7700, Sct = 0.9
In Figure 13, the predictions agree well with the measured values reported in (Forney and
Lee, 1982, Forney, Noureddine and Hanh, 1996). However, slight deviations are
noticeable. This may be caused by a possible systematic error on locating sampling points
50
during the experiment; as well as numerical errors viz. mesh not fine enough, under-
prediction of turbulence intensity and therefore of turbulent mixing etc.
Figure 14 below shows the normalized concentration profile of methane along the center
horizontal line where R and d/D are 3.73 and 0.1 respectively. The results were time-
averaged with last 0.02s in the simulation, which were the average of 20 time steps.
Figure 14 Normalized maximum concentration of methane at different axial locations (compared
with experimental data)
with R = 3.73, d/D = 0.1, Rem = 21,000, Rej = 6000, Sct = 0.9
Both the plots in Figure 14 show good agreement of CFD predictions with the
experimental data (Forney and Lee, 1982, Forney, Noureddine and Hanh, 1996), which
indicate the fidelity of the current CFD grid generation together with the applied
51
numerical algorithm in resolving the mixing characteristics of two turbulent streams in
the T-junction pipe.
A series of contour plots (at different times with a 0.01 s interval) displaying the mixing
behavior of air-methane mixing (with R = 3.73 and d/D = 0.1) as predicted by the LES
are shown in Figures 15 (a) – (e). The boxed zones in the figures show the progression
and decay of a mixing structure as it flows downstream.
(a)
(b)
(c)
52
(d)
(e)
Figure 15 Contour plots of methane concentration at center vertical plane at different times d/D =
0.1, R = 3.73, Rem = 21,000, Rej = 4000, Sct = 0.9
(a) t =3.005s (b) t = 3.015s (c) t = 3.025s (d) t = 3.035s and (e) t = 3.045s;
From the simulations, it appears that the jet is unable to fully penetrate the main pipe
diameter, however, the large eddy structures of the methane jet can be identified
downstream. The boxed zones in Figures 15 (a) – (e) shows the progression and decay of
a mixing structure as it flows downstream. It is also interesting to note that the upper part
of the main pipe has little or no methane concentration in the downstream region.
53
Figure 16 shows the time-averaged contour plot of methane concentration from 3.600 sec
to 3.620 sec at the exit plane of the geometry given by Forney et al. (Forney and Lee,
1982, Forney, Noureddine and Hanh, 1996) . It is interesting to note that the degree of
mixing of methane at the exit plane is rather non-uniform and shows wide variations
(perhaps caused by the presence of eddy structures). Though the methane is injected from
the top region of the main pipe, the resulting flow field produces a methane rich region at
the bottom region of the main pipe at the exit which is at 15-pipe-diameter downstream
from the jet pipe. Recall Fig 1, the exit plane is marked in red on the schematic.
Figure 16 Contour plot of methane concentration at the exit plane, time average from 3.600 sec to
3.620 sec; R = 2.45 and d/D = 0.2, Rem = 21,000, Rej = 6000, Sct = 0.9
Turbulent mixing of two liquid streams
For turbulent mixing of two liquid streams, the simulations were carried out for the
geometry shown in Figure 8. Turbulent mixing of water-PAA solution were studied with
54
Rem = 21,000, and Rej = 6,000 with jet-to-pipe inlet velocity ratio R = 2.0, and d/D = 0.2.
For the turbulent mixing of water-sodium fluorescein solution in water, we carried out the
simulations following the parameter values as specified in the paper by Pan and Wang
(Pan and Meng, 2001), in which cases Rem = 20,850, and Rej = 10,630 respectively.
Turbulent mixing of Water/PAA solution in water
Figure 17 below shows the cm (maximum concentration of the solute) for liquid-liquid
(water – PAA/water) mixing in a T-junction under similar geometric conditions as for
laminar cases described earlier. For the results shown in Figure 12, R = 2.45, and d/D = 0.2
with Rem = 21000, Rej = 6000 Sct = 0.9, and R = 3.73, d/D = 0.1 with Rem = 21000, Rej =
4000 Sct = 0.9. The corresponding results for turbulent mixing of the air-methane case is
also shown in the Figure 17 by dash lines. Since the effect of the laminar diffusivity plays
a minor role in the turbulent mixing problems, the mixing characteristics for turbulent
water-PAA solution and air-methane cases are almost identical.

55
Figure 17 Comparison of liquid-liquid mixing and gas-gas mixing at R = 2.45, d/D = 0.2, Rem =
21000, Rej = 6000 Sct = 0.9 and R = 3.73, d/D = 0.1, Rem = 21000, Rej = 4000 Sct = 0.9
Recalling the laminar flow mixing results (for air-methane and water-PAA solution) shown
in Figures 11, the turbulent flow mixing results (gas-gas mixing vs. liquid-liquid mixing)
appear to be identical; however, this may be misleading as the maximum concentration
value cm may not be the best indicator for mixing effectiveness.
Figures 18 below show a series of contour plots (at different times with a 0.5 s interval)
displaying the water-PAA mixing (with R = 3.73 and d/D = 0.1). The series of plots are
given at 0.5 s interval. For the mixing of water and PAA solution, the main flow Rem =
21,000, and the jet flow Rej ~ 4,000, d/D = 0.1, and R =3.73. In Figure 15 (shown
earlier), for gas-gas turbulent mixing, the series of plots are given at 0.01 s interval. Even
56
though the Rem and Rej for the gas-gas and the liquid-liquid cases are the same, the U m
for the liquid-liquid case is about an order of magnitude smaller than in the gas-gas case
as the kinematic viscosity of air is about an order of magnitude higher than that of water.
The growth and evolution of the large eddies are less pronounced in the liquid-liquid
cases as shown below.
(a)
(b)
(c)
57
(d)
(e)
Figure 18 Contour plots of PAA solution concentration at center vertical plane at different times
(a) t =20.0 s (b) t =20.5 s (c) t = 21.0 s (d) t = 21.5 s and (e) t = 22.0 s;
d/D = 0.1, R = 3.73, Rem = 21,000, Rej = 4000, Sct = 0.9
Because the residence time of water-PAA solution mixing ( U m = 0.11 m/s) is much
larger than residence time of air-methane mixing ( U m =2.0 m/s), the liquid-liquid case
was computed for a larger time to ensure the flow-field reached quasi-steady state. Each
simulation is conducted from t = 0.00 sec to three times of the theoretical residence time
to reach the quasi-steady state. For example, the theoretical residence time of a water-
PAA solution mixing case is about 16.6 sec, then numerical calculation is carried up to
50.0 sec. Even though the Rem and Rej for the gas-gas and the liquid-liquid cases are the
58
same, the U m for the liquid-liquid case is about an order of magnitude smaller than the
gas-gas case as the kinematic viscosity of air is about an order of magnitude higher than
that of water.
Figure 19 shows the time-averaged contour plots of PAA concentration from 49.80 sec to
50.00 sec at the exit plane of the geometry for the turbulent mixing of water-PAA
solution. It is interesting to find that the degree of mixing of PAA solution at the exit
plane is again good only for the bottom half of the pipe cross-section. Comparing with
gas mixing results shown in Figure 16, the liquid mixing shows more uniform and less
affected by the eddy structures.
Figure 19 Contour plot of PAA concentration at the exit plane, with R = 3.73 and d/D = 0.1, time
average period: 49.80 sec to 50.00 sec, Rem = 21,000, Rej = 4000, Sct = 0.9
59
Water-sodium fluorescein solution mixing
Pan and Meng (Pan and Meng, 2001) conducted two sets of experimental measurements
on T-junction mixing in liquid-liquid flows. The main flow is water and the jet flow is a
sodium fluorescein solution in water. The Reynolds number of the main flow is fixed at
20,850 in both cases; Reynolds numbers of the jet flow are 10,630 and 17,500 (Pan and
Meng, 2001). Simulations were carried out for the case with main flow Reynold number
equals to 20,850 and the jet flow Reynolds number of 10,630.
Figures 20 (a) and (b) show the grayscale image of the instantaneous concentration
field for R = 3.06. The image covers a cross section at the symmetry plane in the cross-jet
region. The jet can be found entering from the top and turns to the right with the pipe flow.
The simulation results in Fig 20 (b) showed lack of structure compared to the experimental
measurements. The inflow side (left of the jet) did not show any sign of roll-up vortex
either. These differences might be caused by imperfect geometry lineup, or the residual
swirl in either the jet or the main flow, etc. The numerical errors contribute to the difference
as well, for example, LES filtered out small structures, which is one of the reason that
simulation predicts less diffusion. Besides, the difficulty on matching experimental time
and simulation time could be another factor as well. Though the simulation conditions were
carefully matched with the experimental conditions (Pan and Meng, 2001), the predicted
concentration field lacks some of the details found in the experimental work. The LES
filters out the sub-grid level fluctuations. The alternate here is to carry out the direct
numerical simulations (DNS) which can become prohibitively expensive in time and
resources. In addition, the simulations are for ideal conditions, assuming no upstream or
laboratory disturbances. Such effects are unavoidable in most experiments. These could
60
contribute to the mismatch of the finer details of the experimental and computational results
presented here.

Figure 20 Comparison of grayscale images of the side-view instantaneous concentration field for
R = 3.06, d/D = 0.1667, Rem = 20,850, Rej = 10,630. Screenshot of simulation is taken at 15.00
sec
61
Figure 21 (a) shows the instantaneous two-dimensional velocity field measurements (Pan
and Meng, 2001) on the center plane of the T-junction (side view, covering the pipe
diameter). The prediction from CFD simulation in Fig 14 (b) shows some fluctuation,
however (in part due to averaging) it does not provide as many fine structures as found in
the experimental measurement. The darker part on Fig 14 (b) shows high velocity region,
which has similar pattern of fluctuations.

62
Figure 21 Instantaneous velocity field on the center plane of the tee mixer, R = 3.06, d/D =
0.1667, Rem = 20,850, Rej = 10,630. Screenshot of simulation is taken at 15.00 sec
Figure 22 (a) below shows the measured (Pan and Meng, 2001) time-averaged tracer
concentration at the vertical center plane, where R = 3.06, Rem=20,850, Rej=10,630. The
contours from CFD simulation shown in Figure 22 (b) predict a similar distribution of
tracer concentration as found in the measurements. The simulation, however, predicts less
diffusion of the tracer compared to the experimental measurement. Some probable causes
might again be slight misalignment in the experimental setup, or the residual swirl in either
the jet or the main flow, numerical errors introduced by the differencing (spatial and
temporal) schemes used, etc.

63
(a) Measured data (Pan and Meng, 2001)
Figure 22 Time-averaged tracer concentration at vertical center plane, where R = 3.06,
Rem=20,850, Rej=10,630. Time averaging period from the present CFD simulation: 22.0 sec to
22.2 sec
64
Finally, Figures 23 below show a series of contour plots (at different times with a 0.05 s
interval) displaying the water-sodium fluorescein solution mixing (with R = 3.06 and d/D
= 0.1667). For the mixing of water-sodium fluorescein solution, the main flow Rem =
20,850, and the jet flow Rej = 10,630, d/D = 0.1667, and R = 3.06, d/D = 0.1667. Even
though the Rem for the water-PAA solution and the water-sodium fluorescein solution
cases are nearly the same (Figure 18 vs. Figure 23), the Rej for two cases are significantly
different.
(a)
(b)
(c)
65
(d)
(e)
Figure 23 Contour plots of tracer (sodium fluorescein) concentration at center vertical plane at
different times (a) t =15.0 s (b) t =15.5 s (c) t = 16.0 s (d) t = 16.5 s and (e) t = 17.0 s; d/D =
0.1667, R = 3.06, Rem = 20,850, Rej = 10,740, Sct = 0.9
Comparing the results shown in Figure 18 (a) – (e), (Rej = 4,000), with the above results
in Figures 23 (a) – (e), (Rej = 10,750), it is evident that the downstream eddy structures
are more vigorous in the later cases resulting in better mixing.
4.6 Conclusions
The transport processes that are involved in the mixing of either two gases or two miscible
liquids in a T-junction mixer are investigated. The turbulent flow fields are calculated for
the T-junction with the LES model employing CFD-ACE+. In the mathematical model the
66
transport of species is described with a species concentration variable that is a function of
both space and time. The results obtained by numerical simulations are compared with two
well-defined experiments (Forney and Lee, 1982, Pan and Meng, 2001) for gas-gas and
liquid-liquid mixing respectively. Good mixing is obtained in a T-junction if the branch
inlet flow is designed to penetrate to the opposite pipe wall in the mixer.
The comparison between laminar air-methane and water-PAA solution cases showed that
with similar Rem and Rej, the air-methane case (with a smaller Sc) has improved mixing
beyond the T-junction, compared to the water-PAA solution case (with a higher Sc). LES
simulations for turbulent mixing showed differences between the mixing behavior of gas-
gas and liquid-liquid streams for similar geometrical and flow conditions. However, the
mixing of two turbulent flow streams (indicated by the maximum concentration value of
the solute cm) downstream of a T-junction are not affected by the Sc values even when Sc
for the gas and liquid-liquid streams vary by about three orders of magnitude. Cross-
sectional contour plots show that even with such high Reynolds number (as found in this
study), there is still a relative large concentration gradient at the pipe exit (~15 pipe
diameters). Additional mixing devices like baffle plates are used in the industry to improve
mixing. For the liquid-liquid cases, the comparisons of flow structures between CFD
predictions and experimental measurements (Pan and Meng, 2001) showed qualitative
agreement only.
67
V. THERMAL MIXING OF TWO LIQUIDS IN A T-
JUNCTION
5.1 Introduction
One of the most encountered mixing devices is a T-junction pipe. The T-junction containing
a transverse pipe and a 90º branch is widely used in the mixing of two fluids (in gaseous
or liquid form). The geometry can be utilized as a chemical reactor, combustion chamber,
piping system, etc. Gas mixture flows appear in diverse applications. Examples include
pollutant dispersion, chemical processing, and combustor mixing and reaction. Previous
discussion was carried out on the mixing of two gases (air and methane) with no heat
transfer considered in a T-junction (Forney and Lee, 1982). However, it is also common
that the two streams are having different temperature. For example, cool air flow is mixing
with a hot air flow in an HVAC unit (Hirota, Mohri, Asano and Goto, 2010). Liquid-liquid
mixing problems with temperature variations are also common in industry and in nature. A
previous study of liquid-liquid mixing problem was the mixing of water with water-sodium
solution in a T-junction (Pan and Meng, 2001). T-junctions are also used for the mixing of
wastewater and disinfectant in wastewater treatment process, the mixing of hot water with
cooling water in a power plant (Naik-Nimbalkar, Patwardhan, Banerjee, Padmakumar and
Vaidyanathan, 2010), etc. Therefore, the hot water mixing with cooling fluid is considered
as a candidate in liquid-liquid mixing problem in a T-junction.
The mixing of two flows in a T-junction mixing chamber contains mass and heat transport
processes, thus the process is very complicated. It is necessitated to entirely reveal the
detailed characteristic and the mechanism of the mixing of hot and cold flows in the T-
68
junction. Previous studies on T-Junction mixing showed the mixing behaviors and flow
structures between the main flow and the jet in detail (Wei, Farouk and Haas, 2017). With
the development of computing power, computational fluid dynamics (CFD) simulations
are applied in the present study to predict the flow properties and mixing characteristics of
two fluids (gas-gas or liquid-liquid) at a 90o T- junction of two pipes as well. As a balance
on computational cost and flow resolution, large eddy simulation (LES) is becoming one
of the most popular turbulent modeling technique in CFD. LES has been proven to be
accurate on both mass transfer and heat transfer processes.
In this study, CFD simulations of the mixing of two gaseous flows is carried out first for
validation purpose. In the gaseous mixing case, a cold air flow is introduced from the
main inlet, a stream of hot air is injected from the jet flow inlet. Main flow Reynolds
number is denoted by Rem, inlet jet Reynolds number is denoted by Rej. The mixing of
two streams is studied under turbulent flow conditions, where Rem ~ 15,000. After the
fidelity of the CFD model is validated, another series of simulations are focused on the
mixing of two water streams, i.e. cool water flow mixing with hot disinfectant solution
(0.3% water-peracetic acid mixture) to represent the scenario in a pilot scale wastewater
treatment reactor. In the liquid-liquid study, cold water flow is introduced from the main
pipe inlet and hot water is injected from the jet flow inlet. The mixing of the two liquid
flows are studied with a Reynold number of ~20,000.
5.2 Problem Description
CFD simulations are carried out in the present study to predict the flow properties and
mixing characteristics of two fluids at a 90o T- junction of two pipes of dissimilar diameters.
Previous works in the T-junction mixing problem were either focused on velocity ratio
69
(Sroka and Forney, 1989) or temperature difference (Hirota, Mohri, Asano and Goto,
2010). In this study, both species and temperature are considered in a T-junction. For the
turbulent flow field predictions, the LES technique, which has been proven to be a better
alternative to RANS, is used to predict the spatial-temporal evolution of the mixing
process. A schematic of the mixing problem considered in the T-junction is shown below.
The two flows are labeled as the main flow (in the larger pipe with diameter D) and the jet
flow (in the smaller pipe with diameter d). The main pipe with D = 7.62 cm is placed
horizontally along the x-axis. The jet pipe with smaller diameter is on the top and placed
vertically along the y-axis.
Figure 24 Schematic of 3-D T-junction geometry considered (not for scale)
The diameter of the inlet jet is 1.27 cm making the diameter ratio d/D = 1/6. The distance
from injecting point to the outlet is about 15 times of main pipe diameter to ensure the flow
is fully developed when it exits. The main inlet and jet velocity is marked by Um and Uj
respectively. The ratio between the two velocities is denoted by VR, where VR = UM / UJ.
70
Similarly, the temperatures for the two inlets are Tm and Tj, the ratio of the two is TR, where
TR = Tm/ Tj. Table 1 below lists out the major variables in this study.
Table 2 Listing of the main variables for the mixing problems
Item Symbol Value
Main pipe Reynolds number Rem 15,000 for validation

~20,850
Inlet jet Reynolds number Rej 7,500 for validation
~10,630
Jet-to-pipe diameter ratio d/D 1/6
Jet-to-pipe inlet velocity VR 2;

ratio 3
Jet-to-pipe inlet temperature TR 1.09;
ratio 1.28
5.3 Methodology
Mathematical Model
For simulating turbulent flows in the T-junction, we need to invoke a turbulence model.
We have used the Large-eddy simulation (LES) model to simulate the turbulent mixing
problems in the T-junction. LES solves a “filtered” set of Navier-Stokes equation (Yang,
2014). Filtering of LES is a mathematical operation intended to remove a range of small
scales from the solution to the Navier-Stokes equations. Because the principal difficulty in
simulating turbulent flows comes from the wide range of length and time scales, this
operation makes turbulent flow simulation cheaper by reducing the range of scales that
must be resolved. The LES filter operation is low-pass, meaning it filters out the scales
associated with high frequencies. A LES filter can be applied to a spatial and temporal field
and the filter size is decided by maximum grid size and time step. Any spatial fluctuation
smaller than grid size will be filtered out, and similarly, any temporal frequency higher
71
than time step frequency will be filtered out as well. The operation of “filtering” applied to
the flow is a convolution with a spatial filter over entire domain, which is,
f ( x, t ) = ∫ f (ξ , t ) G ( x − ξ , ∆ ) d ξ (5.1)
D
where f is filtered value of a field variable f, ∆ is the filter width and G( x − ξ , ∆)dξ is
the filter function.
In the simulation,
 1 if x − ξ ≤ ∆
G( x − ξ , ∆) =  ∆ 2 (5.2)
 0 otherwise
With this operation, variables such as velocity u were divided into large scale which is
denoted by an overbar and sub grid scale (SGS) denoted by a prime, which is,
u = u +u' (5.3)
Therefore, the filtered governing equations for a Newtonian incompressible flow become
as following:
∂ρ ∂
+ ( ρ ui ) = 0 (5.4)
∂t ∂xi
∂ui ∂ 1 ∂p ∂u ∂u j
+ (u i u j ) = − +ν ( i + ) + Si (5.5)
∂t ∂x j ρ ∂ xi ∂ x j ∂ xi
72
whereν is kinematic viscosity, Si is body force, here represents gravitational force.
1974),
uiu j = τijr + ui u j (5.6)
where τ ijr is residual stress tensor, then the filtered momentum equations become
∂ ui ∂ 1 ∂p ∂ ∂τ ijr
+ (u i u j ) = − + 2ν S ij − (5.7)
∂t ∂x j ρ ∂xi ∂x j ∂x j
where S ij is the rate-of-strain tensor, and,
1 ∂ ui ∂ u j
S ij = ( + ) (5.8)
2 ∂ x j ∂ xi
Applying the Smagorinsky model (Smagorinsky, 1963) as sub-grid scale model,
1
3
ν t ~ ∆2 2S ij S ij (5.10)
ν t = cs2∆2 2S ij S ij (5.11)
where cs is called Smagorinsky constant, cs = 0.1 has been chosen in this simulation.
73
Filtered conservation of energy
∂ ( ρ h) ∂ ∂ ∂T
+ ( ρ hu j ) = ( k eff ) (5.12)
∂t ∂x j ∂x j ∂x j
where keff is effective coefficient that includes turbulent mixing contribution in addition to
molecular conduction. Hence,
µ t Cp
k eff = k + (5.13)
Prt
where k is thermal conductivity, Cp is specific heat, Prt is turbulent Prandtl number.
Recommended value of Prt is 0.9 according to CFD-ACE+(ESI-Group, 2017).
Meshing, Numerical Scheme and Boundary Conditions
The grid meshing is generated in the CFD-GEOM. To balance the computational cost and
the resolution of flow characteristics, a grid with 900,000 structured cells is addressed to
this model. In order to capture the small structure at near field, more condensed meshing
is assigned to the region (see Fig. 2(b)). Then the length scale of the grid is gradually
increased to the exit.

74
(a)
(b)
Figure 25 Grid Generation of the T-junction (a) prospective view; (b) Cross-sectional view of the
T-junction
75
When generating the meshing grid, as suggested by Zang (Zang, 1991), near-wall
configuration should have the first node being located between 0 < y+< 1, and more than
three nodes should be placed with 0 < y+ < 10 at the same time, where y+ stands for the
normalized wall coordinate derived by equation (14).
τw
y
ρ
y+ = (5.14)
υ
where τ w is the wall shear.
The plot in Figure 26 shows the y+ at the top wall of the main pipe along after the jet
nozzle, where y = 0.0381 m. It is noticeable that in this model, each first node near the
top wall is below 1.0, which follows the suggestion from Zang(Zang, 1991).
76
Figure 26 y+ at the top wall of the main pipe after the jet nozzle at y = 0.0381m.
The simulations are carried out in transient mode with a time step equal to 10-3 sec. A
second order blended upwind scheme is applied for the convective-diffusive terms and
Crank-Nicolson scheme with a blending factor of 0.7 is used for the temporal terms in the
governing equations. The internal relaxations for velocities and enthalpy are 0.2. The
convergence criterion was set to 0.001.
At inlets of the domain, normal uniform velocities are specified. No-slip conditions are
assigned for the walls. Initially, the main pipe is filled up with cold water, while the jet
inlet is specified with hot flow (mixture of water with tracer). At t = 0.0 s, hot flow is
introduced from jet inlet and cold flow is injected from main inlet as well. The simulation
is carried out for three times of the theoretical residence time to diminish the effect of
77
initial conditions and ensure the flows becomes quasi-steady(Wei, Farouk and Haas,
2016). Simulations of this study are operated in the CFD-ACE+.
Validation
Previous experimental work on a T-junction geometry was carried out by Hirota et al.,
(Hirota, Mohri, Asano and Goto, 2010). In their experiments, the temperature of cold and
hot air flow is 12ºC and 60ºC respectively. By matching the experimental parameters, a
CFD simulation is carried out first for validation.
(a)
78
(b)
Figure 27 Visualized image of the interface between two flows in Z/A = 0 from (a) Experiment;
(b) CFD simulation result
As shown in Figure 27, the interface of hot and cold fluid predicted by CFD simulation
matches the experimental measurement. Because of the nature of LES, small structures
were filtered out. This is the reason that CFD didn’t provide enough information on those
small fluctuations. Furthermore, mean velocity vector plot shows agreement between the
CFD simulation and experimental result as well. The interface line in CFD is about the
same location as in experiments. Besides, CFD simulation also predicts the recirculation
area around the same location.

79
(a)
(b)
Figure 28 Mean velocity vector diagram in the symmetric plane of Z/A = 0. (The solid lines show
the time-averaged interface between the main and branch flows obtained by the flow
visualization.) (a) Experiment; (b) CFD simulation result
Figures 29 below are comparing the time averaged temperature profile at various
locations on the center plane between CFD simulation predictions and experimental
measurements. The time averaged temperature profile plots show that the prediction from
CFD simulation is agreeing with experiments fairly well. These comparisons from
Figures 27 to 29 validate the CFD model involved in this study.

80
(a)
(b)
81
(c)
Figure 29 Profiles of the mean normalized temperature at (a) x = 0; (b) x = 1.0; (c) x = 3.0
CFD Results of Thermal Mixing
Characteristics of the Temperature Field
In Figures 30 (a) to (e) below, a series of contour plots displaying the characteristics of
the mixing of cold water with hot water-PAA solution (with TR = 1.28 and VR = 3.0) as
predicted by the LES are shown in Figures 30 (a) – (e).

82
(a)
(b)
(c)
(d)
83
(e)
sec; (d) t = 15.90 sec; (e) t = 16.20 sec; at TR = 1.28, VR = 3.0.
From the simulations, it appears that the jet is unable to fully penetrate the main pipe
diameter at the near field. The large eddy structures of the hot liquid jet can be identified
downstream. The boxed zones in Figures 30 (a) – (e) shows the progression and decay of
a mixing structure as it flows downstream. It is noticeable that the upper part of the main
pipe has little heat transfer until 7-8 main pipe diameters downstream the nozzle. On the
other hand, the jet flow takes about 4 pipe diameters to reach the bottom.
When looking at the exit plane, which locates at about 15 main pipe-diameter
downstream after the jet nozzle, the time averaged temperature contour in Figure 31
shows rather non-uniform and shows wide variations of 6 degree Kelvin from lowest
286K to a highest of 292K.

84
TR = 1.28, VR = 3.0.
Another series of CFD simulation with TR = 1.09 and VR = 3.0 shows the comparable
results. By observation, the mixing is not through at the upper half of the pipe neither.
However, the jet flow reaches the bottom of the pipe at about 2 pipe diameter which is
considerably earlier than the case with TR = 1.28.

85
(a)
(b)
(c)
(d)
86
(e)
sec; (d) t = 15.90 sec; (e) t = 16.20 sec; at TR = 1.09, VR = 3.0.
TR = 1.09, VR = 3.0.
87
The plot in Figure 32 shows the time-averaged temperature contour plot with TR = 1.09,
VR = 3.0, which has a similar pattern as in Figure 30. It is observed that the hot flow is
accumulating at the second half of the pipe at the exit, despite slightly smaller density.
Comparing with TR = 1.28, the mixing of TR = 1.09 shows more uniform and less
affected by the eddy structures (Figure 33).
Comparisons of the Concentration Field
In order to describe the thoroughness of the thermal mixing, a derived variable is
introduced: Φ, degree of mixing, which can be calculated by:
std (ci )
φ= (5.15)
Mean(ci )
where std(ci) represents the standard deviation of the concentration at certain cross-
sectional plane, Mean(ci) is the average concentration at the cross-sectional plane.
As shown in Figure 34 (a) and (b), with same velocity ratio, the simulation with higher
temperature difference has a slightly smaller degree of mixing, which indicates a better
mix happening downstream.

88
(a)
(b)
Figure 34 Comparisons of the degree of mixing between TR = 1.28 and TR = 1.09, where (a) VR
= 3.0; (b) VR = 2.0

89
5.5 Conclusions
In this study, a series of numerical simulation of turbulent mixing between a low
temperature main flow and a hot vertical jet in a T-junction were carried out. LES with
sub-grid scale modeling has shown to reveal the characteristics of the mixing process
successfully. CFD simulations show the effects due to density difference cannot be
overlooked in the study where temperature difference exists. The CFD predictions for
validation showed that the agreement with previously published experimental
measurement is good regarding both the temperature field and the velocity field.
Further simulations show that the shear layer formed in the near field after jet injection is
essential for the thermal mixing. With the increase of the temperature ratio between the
two flows, the gradient of the shear increases correspondingly, which promotes the
thermal mixing furthermore.

90
VI. CFD SIMULATIONS ON PILOT SCALE
WASTEWATER TREATMENT REACTOR
WITH MIXING ENHANCEMENT
6.1 Problem Description
In wastewater treatment industry, to study the characteristics of disinfectants are usually
relied on physical experiments. Studies on pilot-scale reactors reveal the chemical
kinetics and hydraulics of the wastewater treatment processes. With geometric scaling-
up, the performance of such disinfectant in a full-scale contactor can be predicted. The
pilot-scale serpentine reactor shown in Fig. 35 was built by PeroxyChem, LLC. This
serpentine reactor was designed to be transported among different wastewater treatment
facilities for studying the kinetics of disinfecting local wastewater with PAA.
Figure 35 The Pilot-scale Serpentine Reactor. (Photo courtesy of PeroxyChem)

91
On this pilot-scale reactor, the inlet pipe is a 90o T-junction, shown in Fig 36. The
transvers pipe with 5.08-centimeter-diameter pipe is filled with wastewater. A vertical
0.635-centimeter-diameter injector which injecting PAA into the center of the main pipe
at a very slow speed (~0.001m/s) located in the middle. Total length of the T-junction
pipe is 5 meters.
Figure 36 Zoomed-in Inlet pipe.
6.2 3-D CFD Model of the Pilot Scale Reactor
Based on the geometry provided, a 3-D CFD geometric model with 600,000 Cartesian
cells first was created as shown in Fig 37 (a) and (b). Square shaped pipe addressed in
this model to approximate circular pipe could reduce computational cost considerably.
The time-dependent simulations were carried out with a time step equal to 0.1 sec. A
second order blended upwind scheme was applied for the convective-diffusive terms and
92
Crank-Nicolson scheme with a blending factor of 0.7 was used for the temporal terms in
the governing equations. The internal relaxations for velocities and passive scalar are 0.2.
The convergence criterion was set to 0.001. Main pipe inlet had a mixture of water and
microbial with a velocity of 0.77 m/s. The injection pipe has 10 mg/L PAA with a
velocity of 0.003 m/s.
(a)
(b)
Figure 37 (a) Geometric model of 3-D CFD simulations;
(b) Zoomed-in view of near field of the injector. The serpentine contactor was a 12-inch
diameter PVC pipe with 3 180° turns. Four channels formed a 90 ft long contact pass to
retain the contact time. Each turn has two 90° bends and one 19-inch straight section, in
this way, it could be fitted on a trailer truck to relocate conveniently. Over all dimensions
of the device was 22×4×4 ft. Meshing for the serpentine is shown in Fig 38.
93
Figure 38 Grid generation of serpentine contactor
Because of the difference in diameter, the flow pass from inlet T-junction would be
expanded. A ¼-inch thick baffle plate placed 4 inches from the expansion. The baffle
plate contained 72 0.5-inch-diameter holes, shown in Fig 39(a). To simplify the model,
the circular holes were accommodated to 15 1-inch-long square shaped structure. The
porosity was kept the same, as in Fig 39 (b).
(a) (b)
Figure 39 (a) mechanical diamgram of baffle plate. (b) CFD geometric model of baffle plate
94
After simulating three residence times, the system became quasi-steady. Contour plots of
PAA concentration on center plane and exit cross-section showed the structure of the
mixing in pipeline. From the plots, it was obvious that within a 5-meter pipeline, PAA
was not mixing well with water. Further mixing enhancement method such as static
mixer was required for this process.
(a)
(b)
Figure 40 Contour plots of PAA concentration at 5.0 sec simulating time at (a) center plane; (b)
exit
95
Same numerical scheme was carried out in this simulation. Fig 40 showed the PAA
structure in the first channel at 9.0 sec simulating time.
Figure 41 Instanteous contour plot of PAA in the first channel of the serpentine contactor at 9.0
sec.
6.4 Mixing Enhancement with Inlet Variations
6.4.1 Problem Description
For mixing enhancement study with different inlet configurations, three types of jet inlet
are proposed, they are: (a) inserted straightly to the middle of the main pipe (b) inserted
with 90-degree turn downstream; (c) inserted with 90-degree turn upstream as in Figure
42 below:
(a)
96
(b)
(c)
Figure 42 Three jet inlet configurations. (a) Inserted straightly (b) inserted with 90-degree
turn downstream; (c) inserted with 90-degree turn upstream
Boundary conditions of the simulation are listed in the Table below.

Table 3 Listing of the main variables for the mixing enhancement study
Item Symbol Value
Main pipe Reynolds number Rem ~20,000

Inlet jet Reynolds number Rej ~10,000
Jet-to-pipe diameter ratio d/D 1/6
Jet-to-pipe inlet velocity R (= 3.0
ratio U j / Um )
6.4.2 Results and Discussions
Figures 43 and 44 below show contour plots of the tracer concentration at center vertical
plane and cross-sectional planes respectively.

97
(a)
(b)
(c)
Figure 43 Contour plots of the tracer concentration at center vertical plane (a) Inserted
straightly (b) inserted with 90-degree turn downstream; (c) inserted with 90-degree turn
upstream
98
(a)
(b)
(c)
Figure 44 Contour plots of tracer concentration at cross-sectional planes (a) Inserted
straightly (b) inserted with 90-degree turn downstream; (c) inserted with 90-degree turn
upstream
99
From both comparisons, the model with a 90-degree turn upstream jet inlet has the best
mixing performance among the three. The jet flow in the T-junction with a vertical jet
inlet is injected to the bottom. Carrying a large momentum with high velocity, it hits on
the bottom and reflected upward. In the case with 90-degree turn to downstream, on the
other hand, the system is lack of turbulence, which results from the interaction of main
flow and jet flow, so that the mixing performed most poorly. When examining the outlet
contour plots, the difference is even obvious, shown in Figure 45.
(a)
(b)
100
(c)
Figure 45 Contour plots of tracer concentration at the outlet (a) inserted vertically; (b)
inserted with a 90-degree turn downstream; (c) inserted with a 90-degree turn upstream
Following the study of T-junction mixing, as an indicator of mixing thoroughness, the
plot of degree of mixing is derived. Shown in Figure 46.

101
Figure 46 The plot of the degree of mixing
As shown in this plot, after 10-pipe diameter downstream, the degree of mixing in the
case with 90-degree turn upstream is much smaller than the other two simulations.
Pressure head is another important characteristics. It relates to operation cost directly. A
large pressure head requires a larger capacity pump, and a larger energy consumption.
Figures 47 below are the pressure head plots.

102
(a)
(b)
(c)
Figure 47 The plot of pressure head (a) inserted vertically; (b) inserted with a 90-degree
turn downstream; (c) inserted with a 90-degree turn upstream
The pressure head of each case is 914.4 Pa, 539.5 Pa and 1,829 Pa respectively. The
pressure head of the case with the best mixing results appears to be the largest. This is
because the energy is dissipated due to the intense turbulence and so that it requires the
pressure head.
103
6.5 Conclusions
In this study, we showed the simulation of a pilot scale wastewater treatment reactor.
However, the mixing of wastewater with disinfectant (PAA solution) did not well-mixed
condition even after 20-pipe-diameter in the main pipe. Therefore, a study of mixing
enhancement with different inlet configuration was carried out. It was shown that the one
with a 90-degree turn upstream provided the best performance of mixing. However, it
requires the largest pressure head at the same time.

104
VII. DEVELOPMENT OF ANN BASED
METAMODEL ON WASTEWATER
TREATMENT PROCESSES WITH PAA
7.1 Introduction
The design of chemical disinfection systems requires the balancing of multiple
constraints such as adequate inactivation of microorganisms and achievement of low
effluent residuals (in wastewater) to minimize ecological toxicity (Blatchley, Hunt,
Duggirala, Thompson, Zhao and Halaby, 1997) or (in drinking water) minimize the
formation of disinfection byproducts (Craun, Bull and Symons, 1994). This inactivation
must be achieved at a reasonable cost, and also must be capable of meeting the objective
(minimize toxicity) given the variability of water or wastewater quality and disinfection
kinetics.
While there is a growing literature to show that computational fluid dynamics (CFD) can
be used to describe inactivation kinetics and disinfectant chemistry in treatment
systems(Zhang, Tejada-Martínez and Zhang, 2014, Greene, Farouk and Haas, 2004),
these models frequently require hours of computer time to run for a particular
configuration. These speeds are inadequate to serve as an engine for the optimal
probabilistic design of disinfection processes.
In prior works, it has been shown in other applications that a metamodel could be used to
approximate CFD results over a range of physical and design variables(Hoque, Farouk
and Haas, 2011, Hoque, Farouk and Haas, 2011, Hoque, Farouk and Haas, 2010).
105
Metamodels are simple approximations to the results of a complex computational model
and have gained interest over the past two decades(Barton, 1994). The objective of this
work was to develop a proof of concept for the use of artificial neural network based
metamodels to approximate the CFD model predictions for microbial inactivation in a
wastewater disinfection contactor where peracetic acid was used as the disinfectant.
7.2 Methodology
The development of the present metamodel requires following five steps: (1) identify 11
input variables, the 11-D performance space and 2 outputs, i.e. PAA residual
concentration and the number of survival microorganisms; (2) determine the range of
each variable in interest; (3) generate the dataset by using a quasi-random sampling
technique to cover most scenarios in the design and operational space; (4) conduct
numerical experiments, i.e. 3-D CFD simulations configured with each set of parameters;
and finally (5) train the metamodel with numerical results and determine a configuration
of the metamodel to best serve the purpose.
Physical Model of Wastewater Treatment Reactor
As shown in Figures 48 (a) and (b), a full-scale wastewater treatment reactor is modeled
as an open rectangular tank with dimensions of length L, width W and depth D. An inlet
pipe of wastewater is placed horizontally near the bottom and an inlet tube for PAA is
located on top, dispensing disinfectant to the top surface. A weir at certain height locates
at the outlet wall to maintain a certain depth of the flow. Different number of baffles
forming a serpentine control the residence time (θ). Here b is to stand for the number of
baffles. The baffle slit width (bx) is described by the ratio with total length (L).
106
Moreover, there is a sharp edge weir designed near the entrance to form a mixing
chamber and therefore to enhance the mixing of wastewater with disinfectant.
(a)
(b)
Figure 48 (a): top view; (b) prospective view of a full-scale reactor.

107
Chemical Reactions in Wastewater Disinfection Process
To simplify the chemical kinetics, two reactions are mainly considered in the disinfection
process. They are: the reaction of PAA decay and the inactivation of microorganisms (N),
where N* represented inactivated microorganisms:
PAA → PAA* (4.1)
PAA + N → PAA + N* (4.2)
A recent batch study(Tizzoni, 2016) shows that PAA decays via immediate demand plus
first order decay in wastewater, and the inactivation of microorganisms with PAA
follows Hom’s power law(Hom, 1972). Therefore, the chemical kinetics may be written
as:
d [PAA]
= − k d [PAA] (4.3)
dt
d[ N ]
= − mk * [PAA]n t m −1[ N ] (4.4)
dt
where kd is the decay rate constant of PAA, k* is the Hom’s law rate constant, m and n
are Hom’s law exponents.
Since an implicit form of equation (4) is needed to apply in CFD simulation, the Hom’s
power law can be transformed to an equivalent form only in state variables(Haas and
Joffe, 1994):
d[N] 1 n [N] (1− 1m)

= −mk * m [ PAA] m [− ln( )] (4.5)
dt [N]0
Determination of the 11-D performance space

108
As demonstrated above, a model of the disinfection process in a full-scale reactor
contains both physical and chemical parameters, which divided into three types:
hydraulic characteristics (flow rate, residence time), reactor dimensions and PAA decay
and inactivation kinetics of microorganisms. Considering variables in each part, 12
dimensional variables are selected. As a function of the variables discussed in last
section, both PAA residual concentration and the number of microorganisms can be
written as:
[N ]
f (log( )) = f (Q,θ , L,W , D, b, bx, kd , k * , m, n,[PAA]0 ) (4.6)
[ N ]0
f ([PAA]) = f (Q , θ , L , W , D , b, bx , k d , k * , m , n,[PAA]0 ) (4.7)
Converting the variables of reactor geometry to dimensionless variables, and substituting
D by expression:
D=
( Qgθ )
( LgW ) (4.8)
The two target variables therefore can be described as,
[N]
f (log( )) = f (Q,θ , L ,W , b, bx, kd , k * , m, n,[PAA]0 ) (4.9)
[ N ]0 W (b + 1) D
f ([PAA]) = f (Q , θ , L ,W , b , bx , k d , k * , m , n ,[PAA]0 ) (4.10)

W (b + 1) D
All variables involved in this research are given in Table 4 below.

109
Table 4 List of variables
No. Variable Symbol Unit

1 Flow rate Q MGD (million-gallon per day)
2 Residence time θ min
3 Length L m
4 Width W m
5 Depth D m
6 Number of baffle b count
7 Baffle slit width bx Dimensionless (% of L)
8 PAA decay rate kd min-1
9 Hom law constant k* min-m (mg/L)-n
10 Hom law constant m dimensionless
11 Hom law constant n dimensionless
12 PAA inlet concentration [PAA]0 mg/L
A wastewater treatment contactor normally processes flows in the multi-million-gallon
per day (MGD) range. The range of the flow rate Q in this study is set from 10 to 100
MGD. The hydraulic residence time of a contactor varies between 15 and 75 mins. On
the other hand, the geometry of a contactor can vary from a square to a long narrow
rectangle (from top view). Therefore, the ratio of l/w is limited within the range of 1.0 to
12.0; while w/(b+1)/d is limited within between 0.8 to 2.0. The number of baffle varies
from 1 to 10. The baffle slit width varies from 5% to 15% of the length of the reactor.
Typically, the applied PAA dose has a range of 0.5-10 mg/L. The range of the
computational space for the present study is shown in Table 5.

110
Table 5 The range of the 11 variables
No. Variable min max

1 Q 10 100
2 θ 15 75
3 L/W 1.0 12.0
4 W/(b+1)/D 0.8 2.0
5 b 1 10
6 bx 5% 15%
7 [PAA] 0 0.5 10
8 kd 0.011 0.045
9 k* 1.177 3.401
10 m 0.235 0.701
11 n 0.328 0.820
For numerical experiments, space-filling designs play a significant role. The quality of
the space-filling affects the performance of the developed model. Four types of space-
filling designs have been used more often in the literature: orthogonal arrays, Latin
hypercube designs, Hammersley sequences, and uniform designs(Wang and Shan, 2007).
Hammersley sequence sampling (HSS) has been found to provide better uniformity than
other technique for a multi-dimensional performance space (Anders and Korn). It is
considered as a low-discrepancy sequence. The idea of discrepancy is applied to choose
the appropriate quasi-Monte Carlo sequence, of which the Hammersley sequence is an
example. 40 data points are generated for each variable by the HSS. Detail of the
generated dataset is shown in Table 6. This table is derived in MATLAB. Furthermore,
flow in the reactor always maintains a minimum scour velocity to ensure microorganisms
mixing well with disinfectant. The velocity can be calculated by
Q
V= (4.11)
W
Dg
b +1
111
Any dataset with scour velocity smaller than 0.3 m/s is discarded and replaced by a
resampled dataset.
Table 6 Sample space generated by HSS
Q θ l/w w/(b+1)/d b bx [PAA]o k k* m n

20 36 8.8 0.8 9 14% 5.5 0.040 2.059 0.594 0.407
74 61 9.3 1.7 6 9% 3.8 0.041 2.506 0.693 0.541
85 57 8.1 1.6 5 8% 9.7 0.027 1.871 0.609 0.465
30 26 10.4 0.8 10 9% 7.2 0.029 1.774 0.435 0.386
81 32 2.5 1.0 8 10% 5.6 0.021 1.611 0.351 0.450
64 19 8.6 1.8 9 8% 9.0 0.042 2.999 0.308 0.762
70 71 6.3 1.6 8 5% 4.8 0.015 1.728 0.601 0.610
81 67 5.2 1.5 7 14% 6.9 0.034 3.271 0.516 0.535
84 50 11.5 1.1 5 9% 2.5 0.012 2.908 0.639 0.721
39 48 10.9 1.0 5 9% 7.8 0.044 2.591 0.597 0.683
87 17 2.2 1.5 9 10% 8.1 0.040 2.182 0.424 0.605
20 71 11.5 1.3 8 8% 7.1 0.020 1.229 0.297 0.491
93 69 10.9 1.2 8 7% 3.9 0.013 3.090 0.254 0.453
48 67 10.3 1.2 8 7% 0.7 0.039 2.772 0.674 0.415
70 65 9.7 1.1 7 6% 9.8 0.032 2.454 0.632 0.377
25 63 9.2 1.1 7 6% 6.6 0.025 2.137 0.589 0.340
82 61 8.6 1.0 7 5% 3.4 0.018 1.819 0.547 0.791
37 59 8.0 1.0 7 14% 8.7 0.012 1.501 0.505 0.753
96 52 6.3 0.8 6 13% 7.7 0.030 3.038 0.377 0.640
52 17 7.4 1.1 10 13% 1.7 0.013 1.994 0.582 0.485
75 15 6.8 1.1 9 12% 7.0 0.038 1.676 0.539 0.447
35 52 11.4 1.7 6 6% 1.2 0.035 2.539 0.535 0.520
58 50 10.8 1.7 6 5% 9.3 0.029 2.221 0.493 0.482
94 46 9.7 1.6 5 14% 3.0 0.015 1.585 0.408 0.407
49 44 9.1 1.5 5 13% 8.2 0.041 1.268 0.366 0.369
72 42 8.5 1.5 5 13% 5.1 0.034 3.129 0.324 0.331
47 73 6.9 1.7 8 6% 7.9 0.021 2.046 0.643 0.648
92 15 7.5 1.7 8 6% 2.7 0.028 2.364 0.686 0.686
31 19 2.8 1.5 9 10% 2.8 0.014 2.500 0.466 0.642
86 71 5.7 1.0 9 11% 0.6 0.025 3.219 0.455 0.372
26 15 2.3 0.8 8 13% 9.1 0.023 2.552 0.528 0.805
94 21 4.1 1.0 9 5% 7.3 0.043 1.326 0.655 0.430
34 16 4.4 1.5 4 6% 7.7 0.015 2.435 0.421 0.506
21 24 4.7 1.0 9 6% 2.1 0.018 1.644 0.697 0.468
68 32 11.5 1.5 3 7% 4.1 0.028 2.039 0.416 0.750
64 32 1.8 1.6 9 5% 1.5 0.032 3.103 0.667 0.738
76 21 3.4 1.6 10 11% 6.0 0.021 2.817 0.508 0.680
14 26 11.7 0.8 7 8% 4.6 0.034 2.837 0.686 0.337
42 15 1.7 1.4 9 9% 5.0 0.033 1.864 0.381 0.567
83 38 7.4 1.3 4 11% 7.2 0.021 2.493 0.239 0.744
7.3 Development of 3-D CFD Model
Fluid flow modeling
Since water flow can be treated as incompressible flow, the continuity equation can be
written as:
112
∂u ∂v ∂w
+ + =0 (4.12)
∂x ∂y ∂z
Besides. the equation of conservation of momentum can be written as:
∂u ∂u ∂u ∂u 1 ∂p
+u +v +w =− + ν∇ 2u + f x
∂t ∂x ∂y ∂z ρ ∂x
∂v ∂v ∂v ∂v 1 ∂p
+u +v +w = − +ν∇ 2 v + f y (4.13)
∂t ∂x ∂y ∂z ρ ∂y
∂w ∂w ∂w ∂w 1 ∂p
+u +v +w =− + ν∇ 2 w + f z
∂t ∂x ∂y ∂z ρ ∂z
Turbulence Modeling
Typical Reynolds number in a CFD simulation in the study is around 30,000~100,000,
which is in turbulent flow region for an internal flow. Because of the random fluctuation
in turbulence, it is more difficult to model turbulent region. Therefore, a turbulence
modeling will help to reduce the difficulty of predicting the turbulent region. There are
three most popular turbulence models: Reynolds-averaged Navier–Stokes (RANS)
equations, Large-eddy Simulation (LES) and Direct Numerical Simulation (DNS). k-ϵ
model, which is one of RANS models was applied in this study.
There are two transported variables in k-ϵ model. The first variable determines the energy
in the turbulence and is called turbulent kinetic energy (k). The second variable is the
turbulent dissipation (ε) which describes how much the turbulent kinetic energy will
dissipate to the surrounding fluid. The idea of k-ϵ model is Reynolds decomposition,
which mathematically separates the time-averaged and fluctuating parts of the flow. The
flow velocity ui is to be decomposed as:
ui = ui + ui ' (4.14)
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'
where ui is the averaged laminar velocity, ui is turbulent fluctuation.
Turbulent kinetic energy in per unit mass, k, was defined as:
1 2 2 2
k= (u + v + w ) (4.15)
2
Chemical species transport model
Disinfection is a process to achieve a significant reduction of the number of
microorganisms in wastewater. Hence, there are two major reactions in this study, which
are the decay of disinfectant and the inactivation of microorganisms.
Both of the two reactants in equation (1) and (2) can be predicted by solving chemical
species transport equation.
∂[PAA] ∂[PAA] ∂[PAA] ∂[PAA] ∂ 2 [PAA] ∂ 2 [PAA] ∂ 2 [PAA]

+u +v +w = DPAA−Water { + + } + SPAA
∂t ∂x ∂y ∂z ∂x 2 ∂y 2 ∂z 2
(4.16)
∂[ N ] ∂[ N ] ∂[ N ] ∂[ N ] ∂ 2 [N] ∂ 2 [ N ] ∂ 2 [ N ]
+u +v +w = DN −Water { 2 + + } + SN (4.17)
∂t ∂x ∂y ∂z ∂x ∂y 2 ∂z 2
where Γ is diffusivity, S is source/sink term.
Since microorganisms have a negligible diffusivity in a dilute flow, Equation (17)
becomes:
∂[MO] ∂[MO] ∂[MO] ∂[MO]

+u +v +w = SMO (4.18)
∂t ∂x ∂y ∂z
114
The chemically reactive time-dependent three-dimensional turbulent flow model was
solved using the CFD-ACE+.
7.4 Results and discussions
One of the advantages of CFD in post-processing is that it is very easy to visualize the
data. In the first run as the based model, the values of each variable were chosen as
shown in Table 7.
Table 7 The values of variables in the base model
Variable Value
Q 30 MGD
θ 30 min
L/W 2.75
W/(b+1)/D 0.667
b 9
bx 10%
[PAA] 0 10 mg/L
kd 0.028/min
k* 2.289 min-m (mg/L)-n
m 0.468
n 0.574
Figure 49 (a) shows a contour plot of PAA concentration on the middle horizontal plane.
The contour plot of MO survival ratio on the same plane is shown in Figure 49 (b).
115
(a)
(b)
Figure 49 (a) Contour plot of PAA Residual concentration; (b) Contour plot of N survival ratio at
center horizontal plane

116
As shown on Figure 49(a), about 60% of PAA has been consumed during the process
accompanied by a -1.6-logarithm microbial inactivation at the exit of the reactor which is
shown in Figure 49(b).
To ensure the flow in the time-dependent simulation has reached the quasi-steady state,
the survival ratio at the exit is tracked during the entire simulation. Plot of survival ratio
is shown as Figure 50.
Figure 50 Plot of CFD predicted N survival ratio at the exit
As shown on Figure 50, the plot of N survival ratio has a dramatic decrease in the second
residence time. And the curve flats out around 90 minutes, which is about three
theoretical residence time. Therefore, as a criterion, all time-dependent CFD simulations
in this research are carried out from zero to three theoretical residence time.
117
7.5 Development of Metamodel based on ANN
Inspired by neural system in animals, ANN is a structure that data flows between neurons
with different weights and biases (Hopfield, 1988). There are three layers in general,
which are input layer, hidden layer and output layer respectively. Each neuron in the
hidden layer represents a nonlinear transfer function (Basheer and Hajmeer, 2000). In this
study, hyperbolic tangent function is addressed. The number of the nodes in the hidden
layer is to be determined. The neural network is to be trained by optimizing the weight
and bias values to best fit the data. Figure 51 shows the structure of the ANN model.
Figure 51 Schematic of an ANN based metamodel structure
To evaluate the performance of an ANN based metamodel, the following diagnostic plots
were employed: metamodel prediction values (ANN fitted values) versus observed values
(numerical simulation results). A plot appears close to a 45º line indicating an accurate
model. The sum of squares of errors (SSE) is an important aspect to assess the
performance of the model as well. By definition, SSE can be expressed by:

118
SSE = ∑ (Y − Yo )
2
(4.19)
where Y is the predicted value and Yo is observed value.
Besides SSE, there are two more criteria for assessing the adequacy of fit of a model,
which are, Cross Validation SSE (CV) and Akaike Information Criterion (AIC) (Akaike,
1978). Cross-validation is conducted by parsing the data into two groups. Firstly, the
metamodel is trained or fitted to one of the groups. The fitted model then is used to
predict the target values of the other group of data. This test is repeated for all groups of
data. This tests the model structures propensity to be over-fitted. Cross-validation
evaluations were conducted to analyze the artificial neural networks. For AIC, this
criteria weights the overall error in the outputs to the number of parameters in the model
(Akaike, 1978). The weighting function for the AIC is:
AIC = n ln(sse / n) + 2K + (2K(K +1)) / (n − K −1) (4.20)
where n is the number of data points, sse is the sum squared error, and K is the
number of total parameters in the system.
Both criteria are used to test if the data was over-fitted. SSE decreases monotonically
with the increase of the number of nodes in the hidden layer. The cross-validation SSE
initially decreases, but then is expected to increase when over-fitting occurs. AIC, which
is more computationally efficient than CV, is a penalized sum of squares designed to
correct for additional parameters and is expected to behave in a similar fashion to CV.
Training ANN model with 11 features of interests as input, starting from 1 node in the
hidden layer, the survival ratio of survival ratio and PAA residual as two outputs
119
separately, table 8 and 9 record the change of each criterion for survival ratio and PAA
residual concentration respectively.
Table 8 Criteria for survival ratio
Nodes # SSE AIC SSE from CV

1 2.585 43.9751 6.2833
2 0.890 180.102 6.1343
3 0.309 -3199 3.6332
4 0.068 -300.52 5.4968
Table 9 Criteria for PAA residual concentration
Nodes # SSE AIC SSE from CV

1 7.292 1.8641 38.6509
2 3.601 51.506 34.0300
3 1.641 -254.54 19.4365
4 0.855 -1706.8 41.3964
Table 8 shows that the model with three nodes in the hidden layer provides the best
performance with respect to both AIC and CV. In Table 9 on the other hand, there is a
discrepancy between AIC and Cross Validation wherein there is no optimal AIC
achieved. This study accords more significance to the results of cross validation in the
interpretation. Therefore, the model with three nodes in the hidden layer is chosen.
Figures 52 and 53 show observed values versus metamodel prediction values of MO
survival ratio and PAA residual, respectively.

120
Figure 52 Performance Plot of N survival ratio.

121
Figure 53 Performance Plot of PAA residual concentration.
7.6 VALIDATION OF ANN BASED METAMODEL
Numerical Validation
In order to test and validate the metamodels for MO and PAA, an additional 15 CFD runs
have been conducted. These 15 CFD cases are derived by the same quasi-random
sampling technique to generate points distinct from the 40 in the training set. Table 10
shows the 11 parameters of the 15 runs.

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Table 10 Dataset for validation
No. Q θ l/w w /(b+1)/d b bx [PAA]o k k* m n

1 23 87 9.8 2.0 9 9% 4.1 0.023 1.456 0.393 0.348
2 63 51 9.8 1.7 6 10% 7.0 0.015 2.824 0.274 0.578
3 65 96 10.4 1.8 6 11% 1.7 0.022 3.142 0.316 0.616
4 67 15 11.0 1.8 7 11% 4.9 0.028 1.281 0.358 0.654
5 69 60 11.6 1.9 7 12% 8.0 0.035 1.598 0.401 0.692
6 19 49 3.5 0.9 8 15% 4.2 0.037 3.187 0.612 0.392
7 26 66 5.2 1.1 9 6% 5.2 0.024 1.962 0.235 0.506
8 28 43 5.8 1.1 9 7% 8.4 0.031 2.279 0.278 0.543
9 30 88 6.4 1.2 10 8% 3.1 0.038 2.597 0.320 0.581
10 71 95 7.0 1.0 7 9% 9.2 0.036 2.415 0.243 0.360
11 15 58 8.2 1.1 7 11% 4.3 0.016 3.051 0.328 0.436
12 17 36 8.7 1.2 7 11% 7.5 0.023 3.369 0.370 0.474
13 19 81 9.3 1.3 8 12% 2.2 0.030 1.196 0.413 0.511
14 22 24 9.9 1.3 8 12% 5.3 0.037 1.514 0.455 0.549
Figure 54 and 55 below display ANN fitted values of MO survival ratio and PAA
residual concentration versus the values from CFD simulations respectively. SSE for each
target is 0.8605, 2.1143 respectively. Then the mean squared error (MSE) of two models
are 0.2395, and 0.375 respectively, which can be considered with a reasonable accuracy
for estimating the system.

123
Figure 54 Validation plot of N survival ratio metamodel

124
Figure 55 validation plot of PAA residual concentration metamodel
Validation with Experimental Results
In 2006, D. Santoro(Santoro, 2005) conducted a series of experiments with PAA on a
pilot scale reactor(Santoro, 2005). The configuration of the pilot scale reactor is shown
on Figure 56.
125
Figure 56 The configuration of the pilot scale reactor used in the experiment
This pilot scale reactor has geometric similarity to the configurations simulated in the
CFD study. However, it is substantially smaller. The pilot scale reactor treats 0.0025
MGD, far below the range of the CFD study design space. Before utilizing the
experimental data, a scale-up operation is required. A physical similarity approach was
used with a scaled-up flow of 25.2 MGD. The other parameters after scale-up are shown
in the table below. The process kinetics were also those used from Santoro’s study16.
Table 11 Parameter table for the experiment after scale-up
L/w w/(b+1)/d Q θ b bx
2.38 2.1 25.2 MGD 30 min 3 10%
∗ m n [PAA] 0
0.015 min-1 1.75 0.57 0.54 Varying

126
Then applying the parameter set to the metamodel, the validation plot is obtained by
comparing the experimental N survival ratio with the metamodel prediction.
Figure 57 Validation plot with experiments in the pilot scale reactor. A 1 log experimental error is
shown for comparison.
The error bars on Figure 57 showed the typical error in measuring the number of
microorganisms as ±1 logarithm. The predictions from metamodel are smaller than
experimental measurements. But with considering the error bars, there are still 10 cases
out of 15 cases overlapping the ideal fitting line. When computing Reynolds number
(Re), the pilot-scale flow is about 5,300; on the other hand, the scaled-up model is around
127
250,000. The Froude number (Fr) for each set up is 0.008 and 0.036 respectively. Such
difference in both Re and Fr may have contributed to the discrepancy that was observed
from the plot.
To determine the influence of scale factor in this comparison, a sensitivity study on scale-
up factor (Sf) is carried out. Besides the original case with Sf = 10,000, two more cases
are considered: one with Sf = 3,000 (which represents about the lower limit of size in the
ANN metamodel development); the other one with Sf = 30,000. The parameters after
scale-up are shown in table 12 (Sf = 3,000) and table 13 (Sf = 30,000).
Table 12 Parameter table with Sf = 3,000
2.38 2.1 7.56 MGD 30 min 3 10%
∗ m n [PAA] 0
-1
0.015 min 1.75 0.57 0.54 Varying
Table 13 Parameter table with Sf = 30,000
2.38 2.1 75.6 MGD 30 min 3 10%
∗ m n [PAA] 0
-1
0.015 min 1.75 0.57 0.54 Varying
After applied these parameter sets into metamodel prediction, the results of sensitivity
study are shown below in Table 14.
Table 14 Average bias and Mean squared error in the sensitivity study
Scale factor Average bias Mean Squared Error

(MSE)
3,000 -0.36330 0.61455
10,000 -0.78968 1.00477
30,000 -0.75931 1.05911
128
As shown on Table 14, the prediction with Sf = 3,000 has the smallest average bias and
the least mean squared error. With increasing Sf value, difference in both Re and Fr
(between experimental pilot and the ANN model) is getting larger, resulting in increasing
discrepancy. This finding supports this hypothesis.
7.7 Conclusions
In this study, a series of CFD simulation were conducted as numerical experiments in
order to provide a relatively reasonable size data set to apply in the ANN based
metamodels train process, which are for predicting N survival ratio and PAA residual
concentration. The metamodels showed their accuracy of predicting the results of
wastewater disinfection with PAA in full scale reactor.
Evaluated by multiple criterions such as SSE, cross validation and AIC, the metamodels
with three nodes in the hidden layer were shown to be the best models for predicting N
survival ratio and PAA residual concentration. 15 more CFD simulations conducted for
validation showed that the metamodels can provide a reasonable accuracy of prediction
with a lot less time consuming compared with full-scale numerical simulations.
The nature of an ANN based metamodel is a mathematical interpretation of a highly
dimensional system, therefore it can be considered as a good reference in the design of a
wastewater treatment reactor due to its effectiveness. Comparing the mathematical model
with a full scale transient CFD simulation, the computation time for a reasonable
approximation is shorten from days to seconds, which is providing a superior solution to
the industrial use. A wide adaptable metamodel is suitable for any similar wastewater
treatment reactor configuration. For example, at given geometry and chemistry situations,
by varying the configuration of the reactor such as baffle number, baffle slit width,
129
residence time and flow rate, ANN based metamodels will provide a reasonable
prediction of the outcome for every case.
Nomenclature
The following symbols are used in this Chapter:
b = number of baffle;
bx = baffle slit width in percentage of reactor length;
d = depth of wastewater in the reactor;
kd = decay rate constant of PAA;
k* = Hom’s law constant;
L = length of reactor;
m = Hom’s law constant;
n = Hom’s law constant;
N = number of microorganisms;
N* = number of inactivated microorganisms
[PAA] = local concentration of PAA;
[PAA]0 = inlet concentration of PAA;
[PAA]* = concentration of decayed PAA;
Q = Flow rate;
Re = Reynold’s number;
130
θ = Theoretical residence time;
Γ = molecular diffusivity.
131
VIII. SUMMARY AND SUGGESTIONS FOR
FUTURE RESEARCH
8.1 Summary
The transport processes that are involved in the mixing of either two gases or two miscible
liquids in a T-junction mixer are investigated. The turbulent flow fields are calculated for
the T-junction with the LES model employing CFD-ACE+. In the mathematical model the
transport of species is described with a species concentration variable that is a function of
both space and time. The results obtained by numerical simulations are compared with two
well-defined experiments (Forney and Lee, 1982, Pan and Meng, 2001) for gas-gas and
liquid-liquid mixing respectively. Good mixing is obtained in a T-junction if the branch
inlet flow is designed to penetrate to the opposite pipe wall in the mixer.
The comparison between laminar air-methane and water-PAA solution cases showed that
with similar Rem and Rej, the air-methane case (with a smaller Sc) has improved mixing
beyond the T-junction, compared to the water-PAA solution case (with a higher Sc). LES
simulations for turbulent mixing showed differences between the mixing behavior of gas-
gas and liquid-liquid streams for similar geometrical and flow conditions. However, the
mixing of two turbulent flow streams (indicated by the maximum concentration value of
the solute cm) downstream of a T-junction are not affected by the Sc values even when Sc
for the gas and liquid-liquid streams vary by about three orders of magnitude. Cross-
sectional contour plots show that even with such high Reynolds number (as found in this
study), there is still a relatively large concentration gradient at the pipe exit (~15 pipe
diameters). Additional mixing devices like baffle plates are used in the industry to
132
improve mixing. For the liquid-liquid cases, the comparisons of flow structures between
CFD predictions and experimental measurements (Pan and Meng, 2001) showed
qualitative agreement only. CFD simulations show the effects due to density difference
cannot be overlooked in the study where temperature difference exists. The CFD
predictions for validation showed that the agreement with previously published
experimental measurement is good regarding both the temperature field and the velocity
field. Further simulations show that the shear layer formed in the near field after jet
injection is essential for the thermal mixing. With the increase of the temperature ratio
between the two flows, the gradient of the shear increases correspondingly, which
promotes the thermal mixing furthermore.
A series of CFD simulation were conducted as numerical experiments in order to provide
a relatively reasonable size data set to apply in the ANN based metamodels training
process, which are for predicting N survival ratio and PAA residual concentration. The
metamodels showed their accuracy of predicting the results of wastewater disinfection
with PAA in full scale reactor.
Evaluated by multiple criterions such as SSE, cross validation and AIC, the metamodels
with three nodes in the hidden layer were shown to be the best models for predicting N
survival ratio and PAA residual concentration. 15 more CFD simulations conducted for
validation showed that the metamodels can provide a reasonable accuracy of prediction
with a lot less time consuming compared with full-scale numerical simulations.
The nature of an ANN based metamodel is a mathematical interpretation of a highly
dimensional system, therefore it can be considered as a good reference in the design of a
wastewater treatment reactor due to its effectiveness. Comparing the mathematical model
133
with a full scale transient CFD simulation, the computation time for a reasonable
approximation is shorten from days to seconds, which is providing a superior solution to
the industrial use. A wide adaptable metamodel is suitable for any similar wastewater
treatment reactor configuration. For example, at given geometry and chemistry situations,
by varying the configuration of the reactor such as baffle number, baffle slit width,
residence time and flow rate, ANN based metamodels will provide a reasonable
prediction of the outcome for every case.
8.2 Suggestion for Future Research
8.2.1 Regarding the CFD modeling
• The simulations could be run in cluster machines with parallel processing which
would reduce computation time significantly.
• In the current study of T-junction mixing LES was applied with the Smagorinsky
model coupled with 2nd order differentiating method, future simulations could use the
dynamic model instead and a higher order scheme such as 3rd order or Quadratic
Upstream Interpolation for Convective Kinematics (QUICK) scheme.
• When comparing the CFD simulation results with experimental works, it might
not be a good idea to compare the flow contour or velocity vector. Even a very small
change in geometry, which is common in laboratory, could result in a large difference. If
time-averaged quantities are available, validations should be carried out with mean
quantities.
134
• In the future study of T-junction mixing, instead of sticking onto a vertical T-
shaped pipes, varying the angle of jet pipe with main pipe is to be discovered. For
example, a Y-shaped pipeline.
8.2.2 Regarding the simulations of full scale reactor
• In current study, the simulations were carried out with k-ϵ model. In the future, a
more advanced turbulent model scheme should be applied.
• In the future study, other parameters such as temperature, pH, or gravity should be
considered in the CFD modeling as well.
8.2.3 Regarding the development of ANN based metamodel
• We show that the ANN based metamodeling can provide reasonably accurate
predictions with a small database. In future study, when facing the similar scenario, i.e.
limited data points of a high-dimensional system, to develop the ANN based metamodel
is a better approach than a polynomial regression.
• To determine the number of the hidden nodes, the criteria do not always coincide.
The weight of each criterion should be evaluated individually. For example, in this study,
the cross-validation values did not follow the same trend as AIC values. To fulfill the
purpose of this research, cross-validation was treated with more weight.

135
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140
VITA
Wangshu Wei was born in the city of Shenyang, China. He started his academic career in
Huazhong University of Science and Technology in Wuhan, China, from where he
received his bachelor’s degree in mechanical engineering in 2012. Then he continued his
study towards a doctoral degree in Drexel University since the Fall of 2013. The research
area he focused on was the 3-dimensional numerical flow realization with mass and heat
transfer especially in wastewater treatment process. Aiming at identifying the parameters
that affecting the mixing behavior of fluids, his research was to provide a solution to
enhance the mixing process. Furthermore, he proposed a computational efficient
mathematical model of wastewater disinfection process with Peracetic Acid, which is
providing a superior solution to the industrial use.
LIST OF PUBLICATIONS
a). Wei W, Farouk B, Haas C N. Optimized Design OF Wastewater Disinfection Reactors
based on an Artificial Neural Network metamodel. ASME 2016 International Mechanical
Engineering Congress and Exposition. Phoenix, AZ, US, 2016
b). Wei W, Farouk B, Haas C N. Mixing of Gases and Miscible Liquids in a T-Junction.
ASME 2017 International Mechanical Engineering Congress and Exposition. Tampa, FL,
US, 2017
c). Wei W, Farouk B, Haas C N. Gas mixing vs. liquid mixing in a T-junction: a
comparative study. Submitted to Journal of AIChE

141
d). Wei W, Farouk B, Haas C N. Development of a CFD Based Artificial Neural Network
Metamodel in Wastewater Disinfection Process with Peracetic Acid. Submitted to
Journal of Environmental Engineering
e) Wei W, Farouk B, Haas C N. Thermal Mixing of two liquids in a T-junction. Submitted
to International Journal of Mass and Heat Transfer

142

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ii

Development of Computational Fluid Dynamics based Artificial Neural

research, but also my leaders in life.

lighthouse when I felt lost.

6.1 Problem Description.......................................................................................................... 90

Figure 3 Grid Independence Study of (a) T-junction mixing ........................................................ 26

Figure 7 Contour plot of tracer with a rough nozzle ..................................................................... 31

Figure 9 Grid Generation of the T-junction with d/D = 0.1 .......................................................... 43

Figure 10 Normalized cm (maximum concentration) distribution of air-methane and water-PAA

different cross-section plane. d/D = 0.2, Rem = 200, Rej = 40 ..................................................... 46

Rem = 21,000, Rej = 4000, Sct = 0.9 ............................................................................................ 49

Figure 14 Normalized maximum concentration of methane at different axial locations (compared

with experimental data) ................................................................................................................. 50

0.1, R = 3.73, Rem = 21,000, Rej = 4000, Sct = 0.9 ..................................................................... 52

Figure 22 Time-averaged tracer concentration at vertical center plane, where R = 3.06,

22.2 sec .......................................................................................................................................... 63

0.1667, R = 3.06, Rem = 20,850, Rej = 10,740, Sct = 0.9 ............................................................ 65

(b) CFD simulation result .............................................................................................................. 78

visualization.) (a) Experiment; (b) CFD simulation result ............................................................ 79

TR = 1.28, VR = 3.0. ..................................................................................................................... 84

TR = 1.09, VR = 3.0. ..................................................................................................................... 86

= 3.0; (b) VR = 2.0 ........................................................................................................................ 88

Figure 35 The Pilot-scale Serpentine Reactor. (Photo courtesy of PeroxyChem)......................... 90

Figure 36 Zoomed-in Inlet pipe..................................................................................................... 91

Figure 37 (a) Geometric model of 3-D CFD simulations;............................................................. 92

Figure 38 Grid generation of serpentine contactor ........................................................................ 93

downstream; (c) inserted with 90-degree turn upstream ............................................................... 96

Figure 46 The plot of the degree of mixing ................................................................................. 101

downstream; (c)inserted with a 90-degree turn upstream ........................................................... 102

center horizontal plane ................................................................................................................ 115

Figure 50 Plot of CFD predicted N survival ratio at the exit....................................................... 116

Figure 51 Schematic of an ANN based metamodel structure...................................................... 117

Figure 52 Performance Plot of N survival ratio. ......................................................................... 120

Figure 53 Performance Plot of PAA residual concentration. ...................................................... 121

Figure 54 Validation plot of N survival ratio metamodel ........................................................... 123

Figure 55 validation plot of PAA residual concentration metamodel ......................................... 124

Figure 56 The configuration of the pilot scale reactor ................................................................ 125

is shown for comparison.............................................................................................................. 126

Table 3 List of variables ............................................................................... 109

Table 4 The range of the 11 variables ........................................................... 110

Table 5 Sample space generated by HSS ...................................................... 111

Table 6 The values of variables in the base model ....................................... 114

Table 7 Criteria for survival ratio ................................................................. 119

Table 8 Criteria for PAA residual concentration .......................................... 119

Table 9 Dataset for validation ....................................................................... 122

Table 11 Parameter table with Sf = 3,000..................................................... 127

Table 12 Parameter table with Sf = 30,000................................................... 127

Development of Computational Fluid Dynamics based Artificial Neural

large eddy simulation (LES) technique is employed. Second-order differencing scheme is

air-methane mixing in a T-junction. In the wastewater disinfection process, Peracetic acid

(PAA) is an effective anti-microbial agent for disinfection and has a significant

applicability in wastewater treatment processes. Similar to other chemical disinfection

technologies, such as chlorination, and ozonation, the performance of PAA is determined

by hydraulics of a disinfection contactor, chemical kinetics of microbial inactivation, and

offers an alternative to physical modelling. With increasing computational power on

personal computers (PCs), applying CFD simulation on a full-scale reactor is becoming

industry. A transient CFD simulation of a full-scale contactor with reasonable accuracy