CN4118R Final Report U080118W OliverYeo-1r6dfjw

Department
of Chemical and Biomolecular Engineering
CN4118R Final Year Project
AY 2010/2011
Comparison of finite difference and finite volume
methods
& the
Development of an educational tool
for the
Fixedbed gas adsorption problem

Final Report
by
Yeo Pu Zhong Oliver (U080118W)

CN4118R Final Report
Abstract
Finite difference (FDM) and finite volume methods (FVM) are two important
categories of numerical methods used to solve partial differential equations. These
methods are evaluated and compared with one another, with special emphasis put into
the latter. The fixed‐bed gas adsorption problem is the main focus of the project as it is
considered as an important technology in air pollution control.
This project investigates explicit schemes on fixed grids, which are by no means
advance techniques. FVM was found to be more superior in accuracy and efficiency than
FDM in most cases, especially those involving sharp discontinuities. It also conserves
mass rigorously, something the FDM cannot achieve. Various FVM schemes provide
advantages under specific conditions. For example, the Superbee scheme is especially
accurate and efficient with sharp discontinuities but fail with smooth solutions.
The development of the educational tool in the form of a standalone simulator
using MATLAB is briefly mentioned.

Table of Contents
1. Introduction........................................................................................................................................ 1
PART I: LITERATURE REVIEW
2. Gas Separation Technologies ...................................................................................................... 3
3. Adsorption in Gas Separation ..................................................................................................... 5
4. Numerical Methods for Solving Partial Differential Equations .................................... 9
5. Theory ................................................................................................................................................. 10
PART II: METHODOLOGY
6. Numerical Experiments ............................................................................................................... 33
PART III: RESULTS & DISCUSSION
7. Experiment 1 .................................................................................................................................... 37
8. Experiment 2 .................................................................................................................................... 44
9. Experiment 3 .................................................................................................................................... 49
10. Improvements ................................................................................................................................. 60
PART IV: DEVELOPMENT OF GUI
11. GUI ........................................................................................................................................................ 61
12. Algorithm Specific to Non‐isothermal Equations............................................................. 62
PART V: CONCLUSION ................................................................................................................................. 63
Notations and Abbreviations ................................................................................................................. 64
References ........................................................................................................................................................ 65

List of Figures
Figure 1 Types of adsorption isotherms .............................................................................................. 12
Figure 2 Type I isotherm at different temperatures ....................................................................... 12
Figure 3 Shell‐and‐tube depiction of vessel section ....................................................................... 14
Figure 4 Grid definition for FDM ............................................................................................................. 21
Figure 5 Grid definition for FVM ............................................................................................................. 24
Figure 6 Godunov’s scheme for first‐order approximation ......................................................... 25
Figure 7 Summary of first‐order schemes ........................................................................................... 26
Figure 8 FVM interpretation with linear function ........................................................................... 26
Figure 9 A summary of delimiter functions [35] .............................................................................. 29
Figure 10 FDM on plug flow model using different N .................................................................... 37
Figure 11 Dissipative effect of first‐order upwind scheme ......................................................... 38
Figure 12 Effects of grid size on first‐order upwind scheme ...................................................... 38
Figure 13 (a) Second‐order FVM schemes (b) High resolution FVM schemes ................... 40
Figure 14 Comparison of L‐errors between different schemes ................................................. 42
Figure 15 Comparison of L2‐errors between different schemes ............................................... 43
Figure 16 Comparison of max‐errors between different schemes ........................................... 43
Figure 17 Comparison of L‐errors between different schemes ................................................. 44
Figure 18 General trend observed in log‐log plots for experiment 2 ...................................... 46
Figure 19 Trend observed for Superbee scheme ............................................................................. 47
Figure 20 Improvement in FDM over FVM as Pe decreases ........................................................ 48
Figure 21 Log‐log plots of mass balance errors against grid size for experiment 2 ......... 48
Figure 22 General trend observed in log‐log plots for experiment 3 ...................................... 50
Figure 23 Log‐log plots of L‐ errors against grid size for experiment 3 ................................ 50
Figure 24 Log‐log plots of mass balance errors against grid size for experiment 3 ......... 51
Figure 25 Simulated solutions for extreme cases ............................................................................ 53
Figure 26 Comparison between snapshots of FDM and van Leer schemes ......................... 54
Figure 27 Computational time plots for k = 0.1 ................................................................................ 55
Figure 28 Computational time plots for k = 1 .................................................................................... 56
Figure 29 Computational time plots for k = 10 ................................................................................. 57
Figure 30 Computation time by equivalent error produced ....................................................... 59
List of Tables
Table 1 Assumptions for the derivation of governing equations. ............................................. 13
Table 2 Components for gas and solid phase energy balance with respect to (4) ............ 19
Table 3 Components for column wall energy balance with respect to (4) ........................... 19
Table 4 List of coefficients associated with (27) and (28) ........................................................... 20
Table 5 Numerical differentiation for FDM ........................................................................................ 22
Table 6 Numerical differentiation for FVM ......................................................................................... 29
Table 7 Functions selected for profiling and their descriptions ................................................ 35
Table 8 Sample data for first‐order upwind scheme with N = 10 ............................................. 39
Table 9 Sample data for FDM scheme with N = 10 .......................................................................... 42

1. Introduction
The simulation of a process has become part and parcel of a process engineer’s
work ever since the arrival of modern processors capable of solving complex equations
in a reasonable amount of time. The expertise in modeling a chemical process, however,
began far earlier before that. Both endeavors arose from a need to predict a process
outcome and improve on existing processes.
The importance of modeling and simulation became apparent in the
development of adsorption technology. Arguably, the underlying phenomenon in
adsorption has been understood fairly well; simple Langmuir models and more
complicated non‐ideal, multi‐component models have been developed to explain a
multitude of complex systems. However, as with all models, simplifying assumptions
have to be made, which became untenable due to the dynamic nature of the adsorption
process. Unlike other major separation techniques, adsorption does not operate in a
steady‐state manner. This prevented the development of a design method as predictive
as those used in distillation and absorption, impeding large‐scale adoption of the
technology [1].
Analytical solutions which work well with the aforementioned steady‐state

technologies would not be adequate for adsorption. Numerical methods, or solving the
equations by brute force, became increasingly popular and feasible with more powerful
computers. Simulators developed for specific systems such as the pressure swing
adsorption (PSA) require complex boundary conditions. It allows one to quickly predict
outcomes from changes in process conditions (e.g. feed composition, temperature etc.)
and make corresponding adjustments. The computer also reduces capital investment in
the preliminary design of a novel operation cycle scheme. Therefore, a competent model
put into an accurate simulator can allow a process engineer to optimize a process as
complex as the PSA rapidly while inspiring industrial confidence at the same time.
This project encompassed two distinct phases. The first phase involved solving
the nonlinear partial differential equations (PDEs) using two methods: finite difference
and finite volume methods. The performances of both codes were compared against
each other and the advantages of each method were highlighted. A simple fixed bed
adsorption model was selected for this phase: isothermal, isobaric, single component
and axially dispersed plug flow model. The performance of each simulator was based on
1
the errors produced relative to analytical solutions, their mass balance analysis and
computational time. The finite volume codes were then adapted for the next phase.
In the second phase of the project, a simulator was being developed as an
educational tool. A slightly more complex model was implemented, giving the user
options for adiabatic operation. This simulator, in the form of a standalone application,
incorporates a graphic user interface (GUI) developed using MATLAB. The purpose of
this application is to aid students in understanding the basic principles of adsorption.
One of its features helps the user visualize concentration and temperature waves
moving through the adsorber. Currently, commercially available modeling and
simulation software, such as COMSOL, can provide higher capabilities and robustness,
but their costs do not justify their use solely as an educational tool. An application
created using MATLAB allows one to distribute the software and the accompanying
proprietary components royalty‐free.
2
PART I: LITERATURE REVIEW
2. Gas Separation Technologies
Separation processes are hugely important in a chemical plant and can be
responsible for 40% to 70% of its capital and operating costs [2]. Apart from their chief
function of improving productivities of unit operations, separation equipment is being
deployed as end‐of‐pipe solution to the problem of air pollution. Public power,
combustion plants and industrial combustions contribute to almost 70% of total CO2,
SO2 and NOx emissions in Europe, outstripping transportation (20.8%), the next largest
source of emissions [3].
Flue gas treatment as an end‐of‐pipe solution requires the removal of CO2, SO2
and NOx from post‐combustion exhaust gas. The climate change conferences at
Copenhagen and Cancun had brought about growing awareness in combating climate
change and alluded to the possible global adoption of carbon tax and other economic
tools to regulate emissions. With this in mind, research into gas separation may become
vital, just as the air pollution control industry become more profitable.
Several gas separation technologies exist and are already indispensible in many
chemical processes. The sections below provide a brief review into three such
technologies – cryogenic distillation, absorption and membrane technology. Adsorption,
the focus of this paper, will be presented in the following chapter.
2.1 Cryogenic Distillation
Based on the most common and widely used separation technique, cryogenic
distillation operates at low temperatures (below ‐150C, typical boiling points of gases).
It differentiates itself from other technologies by having no need of a physical
separating agent between different phases, thus eliminating the regeneration step. It
can produce high purity products but is energy intensive and incurs high maintenance
costs. Being a mature technology, the potential for cost cutting is limited. Thorough
understanding of chemical thermodynamics [4], improved design of process equipment
and more complex process cycles [5] may reduce overall power consumption and
capital cost. Although it is unsuitable for flue gas treatment due to the enormous
3
amount of energy required to cool the hot flue gas, it remains the preferred technology
in producing ultra high purity oxygen and nitrogen.
2.2 Absorption
Gas separation using absorption is the phenomenon where mass transfer takes
place between the gas phase and a non‐volatile liquid phase. This equilibrium staged
process offers numerous advantages. The design of its unit operation is simple and
provides flexibility in continuous operation. Because of its cost effectiveness and
operability, gas absorption via chemical reaction, with mono‐ethanolamine (MEA)
solution as the solvent, is widely employed in flue gas treatment. However, the high
capital cost of fresh solvent, substantial operating costs from its energy intensive
regeneration steps, as well as the large throughput of solvent involved, compares it
unfavorably to what competing technologies promise to offer [6]. Several investigators
are directing their efforts at finding more energy efficient ways of regenerating used
solvents [7], process modifications [8, 9] and development of superior solvents [10, 11].
2.3 Membrane Technology
In 2000, the gas separation membrane module business was estimated at
US$125 million with an annual growth rate of 8% [12]. It is a relatively new technology
with huge potential for growth. It is slated to be involved in wide‐ranging applications,
from hydrogen and hydrocarbon recovery to acid gas treatment.
Its advantages include simple modular design, ease of operation, long lifetime
and continuous operation at near‐ambient temperatures. The main difficulties faced in
its development are the conflict between membrane selectivity and permeability,
reliability issues caused by hydrocarbon condensation as well as high capital costs in
research and implementation. Currently, applications in large scale processes are still
uncommon [12]. Most modules are incorporated with amine absorption or adsorbents
to improve existing processes [13].
Despite its versatility, preliminary studies suggest that it is a poor candidate for
flue gas treatment which require high purity product [14]. This is due to limitations in
producing high purity products in either permeate or non‐permeate with a single stage;
4
a multi‐stage design would render the operation uneconomical due to increased
operating cost from extra compression steps.
3. Adsorption in Gas Separation
– Principles, Applications and Future Development
Adsorption, together with chromatography and ion exchange, form a unique set
of separation techniques that are characterized as heterogeneous (fluid‐solid),
unsteady‐state operations. Although the underlying phenomenon was first recorded
scientifically in the late 19th century, adsorption only had limited applications in air
purification up until the early 1960s [15]. Developments over the next 40 years have
established adsorption as the leading process in the removal of toxins from wastewater
and gas, with global sales of adsorbents valued at US$1.15 billion in 1997 [2]. The future
goal of this technology would be to develop capability for more types of separations and
to compete economically with established techniques such as distillation and
absorption.
3.1 Principles
Adsorption utilizes porous solids as the mass separating agent, normally in the
form of a fixed packed bed; species are preferentially adsorbed onto the solid surface
while less strongly adsorbed species are allowed to pass through the column. The
species which are adsorbed are called adsorbates while the porous solids are called
adsorbents. Mass transfer from the fluid phase to the solid phase is usually equilibrium
controlled; steric and kinetic effects, two other adsorption mechanisms, are less
dominant.
The steric effect arises due to the uniformly shaped pores found in zeolite
molecular sieves which only allow certain shapes of molecules to diffuse into, and
subsequently adsorbed by, the adsorbent. The kinetic effect relies on the differences in
diffusion rates of different molecules. The equilibrium effect dictates that mass transfer
is driven by the difference between the fluid concentration and solid loading.
Equilibrium models are developed to describe the equilibrium relationships. The
Langmuir model and its isotherms (measurements are done at constant temperature)
are common and readily applicable to a wide range of adsorbate‐adsorbent systems.
5
3.1.1 Adsorbents
The state of adsorption technology arguably depends on that of adsorbents. Gas
separation by adsorption has been advanced by the invention of synthetic zeolites in
1959 (by Milton) and the carbon molecular sieve (CMS) years later. These new
adsorbents could separate species by their molecular shapes whereas early adsorbents
such as activated carbon were used primarily to purify waste gas and wastewater [16].
Activated carbon is highly porous, giving it a large surface area to volume ratio.
Its non‐polar, or slightly polar, surface allows it to adsorb organic compounds much
more strongly than water molecules. This property eliminates the need to dry the gas
stream prior to the feed step. Regeneration of activated carbon requires lesser energy
as compared to other adsorbents due to the lower heat of adsorption – the strength of
which the adsorbate is bonded to the adsorbent.
CMS are manufactured from the same starting material as activated carbon, but
additional treatment with hydrocarbon cracking gave it its unique properties. Its pore
structure is tightly controlled and more uniform than that of activated carbon. Kinetic
effect excludes larger molecules, while surface interactions remain similar to that of
activated carbon. CMS are significantly more expensive than activated carbon because
of the extra manufacturing step and patent protection.
Zeolites are crystalline aluminosilicates whose pores have exact dimensions.

Thus zeolites can be designed for separation based on steric effect. However, the
equilibrium effect is more dominant in their current applications.
Silica gel is an amorphous solid made up of colloidal silica (SiO2). It is hydrophilic
in nature and has a large surface area to volume ratio. Heat of adsorption of water on
the gel is low, which helps during regeneration (lower regeneration temperature) and
limits temperature changes during operation. It can be damaged by liquid water, a low
risk during gas separation.
Activated alumina, or dehydrated alumina hydrate, has excellent water

adsorption properties and is more durable than silica gel in the presence of liquid
water. However, prolonged use leads to coking and contamination, reducing its
adsorption capacity.
6
3.1.2 Regeneration methods
Another mover of adsorption technology is the ability to regenerate the spent
adsorbent quickly and using as little energy (or desorbent) as possible. As adsorption is
inherently an unsteady‐state process, techniques are being developed for the sole
purpose of regeneration, allowing the process to operate continuously. Concepts such as
thermal swing, pressure/vacuum swing and simulated moving bed (SMB) are useful in
optimizing energy use and enhancing product purity. As SMB is currently limited to
liquid separations, only temperature swing adsorption (TSA), pressure swing and
vacuum swing adsorption (PSA and VSA) would be discussed here.
TSA is the oldest and most developed adsorption technique [15]. It works
because the adsorptive capacity of adsorbents decreases as temperature increases,
adsorbing more at low feed temperatures and desorbs readily at high regeneration
temperatures. However, the thermal cycles can cause excessive thermal decomposition
at very high temperatures and the activated carbon bed can catch fire under certain
conditions (e.g. concentration above lower explosion limit, large heat of adsorption,
etc.) [17].
Pressure swing and vacuum swing adsorption (PSA and VSA) was first develop
by Skarstrom and, independently, by Guerin de Montgareuil and Domine [15]. All PSA
and VSA processes work on the same principle: high pressure adsorption and low
pressure regeneration. They are equilibrium controlled separation where different
amount of adsorbate can be adsorbed at different pressures throughout a cycle. Most
PSA processes are operated adiabatically where pumps provide the compression or
suction energy required to achieve the separation [1]. PSA can achieve higher purity
separation than membrane technology and is economical for low to moderate capacity
units [1]. Activated carbon used with PSA is useful for separation of toxic gas species
from flue gases due to their high capacity, fast kinetics and relative ease of regeneration
[18]. A PSA cycle can be very fast; one to two minutes is common in industry. This leads
to high productivity and smaller adsorbers, reducing capital cost. A VSA cycle, on the
other hand, has long desorption step, thus reducing productivity. However, VSA can
produce higher purity products in certain applications [17]. The design and operation of
PSA and VSA cycles can be very versatile; this flexibility allows for quick adaptation to
changes in feed composition and market conditions [19].
7
3.2 Applications
3.2.1 By adsorbents
Activated carbon, being inexpensive to manufacture and a strong adsorbent of
organic compounds, is widely used in pollution control involving humid gases. It is also
the de facto adsorbent used in personal protection against a toxic atmosphere. It is used
in H2 purification as well. CMS are used for producing pure nitrogen from air.
Zeolites are used for drying air and natural gas and the removal of carbon
dioxide from air or flue gas. They are also used in small scale air separation, producing
oxygen and nitrogen.
Both silica gel and activated alumina are used in gas drying and are
complimentary to zeolites. They are used to reduce water content at lower temperature
before the gas stream is passed through zeolites at higher temperature for complete
drying.
3.2.2 By regeneration methods
TSA is limited by slow heating and cooling rates. The long TSA cycles make it
unproductive for bulk separations. It is employed for purification processes such as the
removal of VOCs [20] and drying of gases [21], where the time taken for the feed step is
comparable to that of the regeneration step.
One of the best established processes in PSA is H2 purification, with capacities up
to 100 kN.m3/h and purities up to 99.9995%, with good energy efficiency and high
recovery (70 ‐ 90%). O2 production with moderate purity (93 ‐ 95%) and small
flowrates of up to 1 kN.m3/h using zeolites is common as well. Minor applications
include H2‐CO2, CO2‐CH4, CO from blast furnace gas, H2‐CH4, CO2‐N2 and Ar‐O2
separations. VSA is commonly used for N2 production (up to 99.5% purity) at
moderate flow rate (~10 kN.m3/h), using CMS as the adsorbent. Pilarczyk et al. reported
that new applications have been developed for recovery of CO2 from flue gases,
achieving CO2 gas streams of high purity (>98%) and recovery (53 – 72%) [22].
8
3.3 Future Development
The use of solid adsorbents in flue gas treatment is only in the early development
stage but some studies have shown that they have superior thermal properties as
compared to liquid solvents used in absorption [23], important considerations with
regards to energy consumption. Nonetheless, many acknowledge that developing
adsorbents capable of meeting present demands in flue gas treatment remains an
ongoing process [19, 24, 25]. The cost of manufacturing adsorbent is now negligible
compared to the equipment cost, thereby providing incentive for the development of
more expensive but efficient ones [1].
In today’s R&D in the technology, improving the energy demand of adsorption
process is one of its key goals. This has been achieved for O2 production via PSA; the
power consumption of these units has decreased from 0.6 kWh/N.m3 in 1983 to 0.35
kWh/N.m3 in 1990, bringing it to the level of the best cryogenic units [1]. Other ways to
bring down operation costs are to develop adsorbents with higher selectivity, expansion
of capacity to reap economy of scale as well as more refined operation schemes. Capital
cost reduction can be achieved through more compact design of equipment.
4. Numerical Methods for Solving Partial Differential Equations
Understanding a problem in adsorption requires solving its governing equations,
which are usually partial differential equations (PDEs). These differential equations
differ from ordinary differential equations (ODEs) in that they have two or more
independent variables. Solving PDEs analytically, though not impossible, are tedious
and impractical. To that end, various numerical approaches are available to give
approximate solutions. The application of numerical methods to solve problems
involving fluid flow, such as adsorption, is known as computational fluid dynamics
(CFD).
Two methods currently dominate the CFD community: finite volume methods
(FVM) and finite element methods (FEM) [26]. FVM are increasingly being used for CFD
in recent years due to particular advantages in its formulation [27]. Another method,
also the oldest and simplest, is the finite difference method (FDM). The formulation of
these methods differs in grid definition and interpretation of numerical quantities.
Other methods such as orthogonal and spline collocation exist in literature and are
9
known to be more efficient and accurate than traditional methods [1, 28, 29]. However,
they are not commonly applied due to their complexity.
The approach of FDM, FVM and FEM is to approximate the PDEs by discretizing
the spatial dimension to convert the PDEs into ODEs in time. The ODEs can then be
solved by powerful ODEs methods such as the Runge‐Kutta method.
Traditional FDM codes cannot handle discontinuities, a bane in CFD where sharp
fronts can occur [30, 31]. Another issue with FDM is that mass is not rigorously
conserved. Although accuracy can be improved as time step and grid size approach
zero and by using higher order of approximation, computation time increases as well
[30, 32]. FVM codes rely on integration to give a more fundamental interpretation of
mass (or energy) fluxes between interfaces [33]; therefore, conservation of mass (and
energy) is rigorous. FVM can also be easily used on non‐uniform grids [34, 35]. Several
papers comparing FDM and FVM were published. FVM codes were found to be more
accurate and as a result, coarser grids can be used, saving computation time [36, 37].
Botte al et. concluded in their analysis that although FVM conserve mass and is more
accurate in some cases, generally speaking, FDM codes are more accurate and
computation times for either codes are comparable [32]. The FDM can also be more
efficient than FVM or FEM if the problem can be solved with a uniform structured grid
[38].
In this paper, a simple adsorption model will be solved using FVM and FDM using
fixed grids (adaptive grids, or stencils, allow superior tracking of sharp fronts but is
beyond the scope of this project). FEM was not performed due to constraints in the
project timeline; its complex nature would require significant effort in formulating its
codes. Three numerical experiments were performed to evaluate the performances of
FVM and FDM codes.
5. Theory
5.1 Langmuir Model
The Langmuir model proposed by Langmuir in 1918 [39] is used to describe
adsorbate‐adsorbent systems based on the kinetic approach. The relationship between
the amount of adsorbate adsorbed (q) at equilibrium was experimentally determined to
be dependent on concentration and temperature. Equilibrium isotherms are plots
10
where temperature is fixed and q is dependent on concentration only. Six types of
isotherms are known (Figure 1); Type I, also called the favorable isotherm, is of interest
here and can be described by the Langmuir model.
5.1.1 Monolayer adsorption on homogeneous surfaces
Three assumptions are made based on Langmuir’s analysis [15]:
1. The adsorbed molecule is held at definite, localized sites.
2. Each site can only adsorb one molecule or atom.
3. The heat of adsorption, ∆H, is constant throughout the surface and no interaction
exists between neighboring adsorbed molecules.
The isotherm equation is derived based on equal rates of adsorption and
desorption at equilibrium. The rate of adsorption is dependent on the fluid phase
concentration of the adsorbate (C) and the fraction of remaining sites (1 ). The rate
of desorption is only dependent on the fraction of occupied sites ( ).
Rate of adsorption ka C 1
Rate of desorption kd
At equilibrium, ka C 1 kd , or
q bC ka
, b (1)
qs 1 bC kd
b is the Langmuir constant and is found to follow an Arrhenius type dependence on
temperature.
b b0 ∆H⁄RT
(2)
b0 can be dependent or independent on temperature for different systems.
Linear isotherms are used in cases where Henry’s law is valid. At low
concentration (i.e. bC 1), (1) reduces to a linear form (3) where K is the Henry’s
constant. The corresponding isotherm is called a linear isotherm. Its simplicity is also
useful for arriving at an analytical solution used for validating the simulator.
q KC, K qs b (3)
11
Figure 1 Types of adsorption isotherms
Ordinate – amount adsorbed, q; Abscissa – relative pressure, P/P0. Source: [40]
5.1.2 Effect of temperature
The isotherms are ‘compressed’ downwards as temperature increases (Figure 2).
This is because adsorption is an exothermic reaction. By Le Chatelier’s principle, the
equilibrium shifts towards higher rate of desorption as temperature increases. This is
the basis for thermal regeneration cycles, where the temperature within the adsorber is
manipulated for faster desorption rate or higher adsorption capacity.
T1
Amount adsorbed
T2
T1<T2
Adsorbate Concentration
Figure 2 Type I isotherm at different temperatures

12
Table 1 Assumptions for the derivation of governing equations.
Assumption Comments
1. Homogeneous packing (no channeling) Valid if carefully packed and Dcol / dp >
30
2. Negligible radial gradients
3. No chemical reactions Adsorbents can act as catalyst
4. Neglect kinetic and potential energy
5. No radiant heat transfer Absolutely true only for isothermal;
usually lumped with convective heat
transfer for non‐isothermal case
6. No electrical or magnetic fields
7. No phase changes except sorption Valid for gas system
8. Velocity constant across cross‐section Reasonable assumption if: no
channelling, no radial gradients, no
viscous fingering
9. No irreversible adsorption
10. Rigid packing
11. Constant sorption properties No degradation or poisoning
12. No breakage or dissolution of packing
13. Negligible conduction in column walls Valid for large diameter columns
14. Constant adsorbate molecular diffusivity Valid for isobaric and isothermal system;

may be applicable to adiabatic system if
temperature change is insignificant.
Adapted from [17], Table 17‐6, pg 673.
5.2 Axiallydispersed Plug Flow Model with Negligible Pressure Drop
The axially‐dispersed plug flow model was probably first described in 1949 by
Glueckauf et al. [41] and is widely used in the study of fluid mixing in chemical
processing vessels because of its simplicity [42]. It is characterized by the spreading of a
pulse as it progress through the vessel. This phenomenon is analogous to a diffusion
process of the tracer in both directions from the centre of the tracer, superimposed onto
the plug flow process of the same centre moving in one direction [35]. For a sufficiently
long vessel, radial dispersion is assumed to be negligible and there is no variation in the
13
radial direction. A longitudinal dispersion coefficient, DL1, can be used to represent this
spreading process, reducing it to a one‐dimensional problem.
In deriving the governing equations, several assumptions have to be made for
the analysis to be valid. These assumptions are summarized in Table 1.
5.2.1 Isothermal
In addition to the assumptions considered in Table 1, temperature is assumed to
be constant for the entire system. Consider an arbitrary section (∆z) of a packed vessel
(with uniform cross‐sectional area, S) as shown in Figure 3, the general material balance
for a single component A within this control volume at an arbitrary time interval (∆t) is
Accumulation = Input – Output Source (4)

Figure 3 Shell‐and‐tube depiction of vessel section
Let CA and u denote the fluid phase concentration of A and the fluid velocity in the z‐
direction respectively; subscripts z and z+∆z represent spatial position of respective
quantities. denotes the void fraction. The individual components in (4) are
Accumulation ∆CA Volume of fluid in section ∆CA · ∆z · S ·

Input due to bulk convection CA,z Volume entering CA,z · uz · ∆t · S ·
Output due to bulk convection CA,z+∆z Volume leaving CA,z+∆z · uz+∆z · ∆t · S ·
1 The longitudinal dispersion coefficient can be obtained via suitable empirical correlations.
14
Fick’s law on molecular diffusion can be applied for the dispersion effect, with DL
∂CA
assumed to be constant throughout the length of the vessel and is the local
∂z
concentration gradient of component A,
CA
Input due to axial dispersion ∆NA,z DL · S · · · ∆t
z z
CA
Output due to axial dispersion ∆NA,z+∆z DL · S · · · ∆t
z z+∆z
Leaving the final term (Source) as it is for the while and dividing by ∆z · S · · ∆t,
CA CA
∆CA DL · DL · CA,z+∆z · uz+∆z CA,z · uz 1
z z+∆z z z
Source
∆t ∆z ∆z ∆z · S · · ∆t
Taking the limits of ∆z→0 and ∆t→0,
CA CA CA · u 1 (5)
DL [Source]
t z z
(5) represents the general equation for the isothermal axially‐dispersed plug flow
model. The final term, [Source], is related to the control volume ∆z · S and time interval
∆t; hence these terms are omitted for later sections. It is positive if species A is
generated in the control volume (desorption) and negative if it is being consumed
(adsorption).
5.2.2 Extension to adsorption using Langmuir model
In time interval ∆t , solid loading q increases by ∆qA while fluid phase
concentration decrease by the same amount. qA is defined to have the same units as CA .
As it describes quantities dependent on the solid phase but is affecting the fluid phase,
the expression for [Source] is
∆qA ∆qA
Source Volume of packed solid · 1 · ∆z · S
∆z · S · ∆t ∆z · S · ∆t
Substituting back into (5),
CA CA CA · u 1 qA (6)
DL
t z z t
15
Evidently, the final term in (6) describes the rate of mass transfer between the fluid and
solid phases. A detail approach to quantifying the rate involves obtaining parameters
for film diffusion and diffusion within the pores of the particles. A lumped parameter
mass transfer coefficient, k, is often used for simplification and practical reasons [17].
The lumped parameter model assumed a linear driving force (LDF) caused by
concentration differences between the solid and fluid phases. One approach converts
the fluid phase concentration CA into a hypothetical solid loading qA , the amount
adsorbed that would be in equilibrium with CA .
qA (7)
k qA qA
t
Applying (1) for qA ,
bCA
qA qs (8)
1 bCA
Overall material balance is derived for an inert carrier by denoting CI as the fluid phase
concentration of the inert carrier in (6) and summing the two material balances
together.
CI CI CI · u
DL (6’)
t z z
Note: No mass transfer of inert carrier into solid phase
CA CI CT and CT is invariant in time and space (isobaric and isothermal),
∂u 1 qA (9)
CT
∂z t
(6), (7) and (9) provide the governing equations for the isothermal model and can be
expressed in their dimensionless forms (10), (11) and (12) by defining the following
variables:
z CA u L u tu qA kL qs 1
Z ,y , ,u , τ ,x , ,
L A CT DL u L A qs u CT
where L is the length of the vessel, CT is the overall fluid concentration and u is the feed

interstitial velocity. (13) and (14) provide the boundary conditions for adsorption and
desorption respectively.
16
yA 1 yA yA · u xA (10)

τ Z Z τ
xA qA byA CT
xA xA , xA (11)
τ qs 1 byA CT
∂u xA (12)

∂z τ
yA xA yA
0, 0, yA yA0 , 1 (13)
τ Z
τ Z Z
yA xA yA
0, 0, yA 0, 1 (14)
τ Z
τ Z Z
By ideal gas law,
P Q
CT , while u
V RT Sε
where P, T and Q are the operating pressure, temperature and feed flow rate
respectively. R is the molar gas constant. The quantities yA and xA can be normalized
through dividing by feed mole fraction (yA0 ) and the equilibrium fractional coverage
associated with yA0 (xA0 ) respectively. In subsequent sections, yA0 is defined as one of
the operating parameters while xA0 is obtained from (15).
byA0 CT
xA (15)
1 byA0 CT
5.2.3 Non‐isothermal
The non‐isothermal model contains two more governing equations: one heat
balance for the fluid and solid phases and one heat balance for the column wall. Before
going into the heat balances, the material balances have to be made into more complete
forms. (6) remains valid and should be expanded by ideal gas law. CA yA P⁄RT and R
and P are invariant with time and space, (6) becomes
yA yA T yA 1 yA T ·u yA · u T RT 1 qA
DL (16)
t T t z T z z z T z P t
17
Overall material balance is obtained differently, with CT a function of space and time.
CT CT · u 1 qA (17)

t z t
Upon expansion by ideal gas law, (17) becomes
1 T u u T RT 1 qA (18)

T t z T z P t
Substituting (18) into (16),
yA yA 1 yA T ·u u RT 1 qA
(19)
DL yA y 1
t z T z z z z P A t
Energy balance for the fluid and solid phases is derived using the same procedure as in
section 5.2.1, with the components in (4) listed in Table 2.
1 T 1 T CT · T
s Cps qA Cpa Cpg
t t t
(20)
Kz T CT · T · u 1 qA 2hi
Cpg ∆H T Tw
z z t ri
Table 3 provides the reference for energy balance in the column wall.
Tw Tw 2ri hi 2ro ho (21)
w Cpw Kw T Tw T Ta
t z ro ri ro ri w
(20) can be rearranged for further manipulations
1 T Kz T CT CT
g Cpg s Cps qA Cpa Cpg T u
t z t z
T·u 1 qA 2hi (22)
Cpg g ∆H T Tw
z t ri
Note: CT g
By only expanding the first term on the right hand side, (17) can be re‐written as
CT CT u 1 qA (23)
u g
t z z t
18
Substituting (23) into the second term on the right hand side of (22) and rearranging,
the final form of the gas and solid phase energy balance is given as
1 T Kz T u T·u
g Cpg s Cps qA Cpa g Cpg T
t z z z
(24)
1 qA 2hi
Cpg T ∆H T Tw
t ri
(18), (19), (21), (24) are the material and heat balances of the model and together with
(7), the LDF model, constitute the governing equations.
Table 2 Components for gas and solid phase energy balance with respect to (4)
Terms Components
Accumulation Energy gained in the fluid phase
Energy gained in the solid phase
Energy gained in the adsorbed phase
Input Energy transferred into control volume by convection and diffusion
Output Energy transferred out of control volume by convection and diffusion
Energy transferred into column wall by convection
Source Energy generated by adsorption (positive) or consumed by
desorption (negative); stored as adsorbate internal energy

Table 3 Components for column wall energy balance with respect to (4)
Terms Components
Accumulation Energy gained by wall section
Input Energy transferred into wall section by conduction
Energy transferred into wall section from fluid by convection
Output Energy transferred out of wall section by conduction
Energy transferred out of wall section into ambient air by convection
Source Not applicable
As with section 5.2.2, dimensionless forms of (18), (19), (21) and (24), together with
(11), are used in the simulator. Defining additional variables,
T Tw Ta 1
T , Tw , Ta , g Cpg s Cps qA Cpa
T T T
19
u 1 T u T xA (25)
T
Z T τ T Z τ
yA 1 yA 1 yA T ·u u xA
yA T yA 1 (26)
τ Z T Z Z Z Z τ
Tw Tw (27)
π1 π2 T Tw π3 Tw Ta
τ Z
T T u T·u xA
π4 π5 T π6 π7 T π8 T Tw (28)
τ Z Z Z τ
The inflow and outflow boundary conditions are (29) and (30).
At Z 0,
1 yA

Z Z Z
(29)
T T
π4 π5
Z Z Z
Tw Ta , 1
At Z 1,
yA (30)
T Tw
0
Z Z Z
A full list of coefficients used in (27) and (28) is given in Table 4.
Table 4 List of coefficients associated with (27) and (28)
Coefficient Coefficient
Kw g Cpg
π1 π5
w Cpw u L
2ri hi L 1
∆H qs
π2 π6
2
w Cpw u ro r2i T
2ro ho L 1
π3 π7 Cpg qs
w Cpw u r2o r2i
Kz 2hi L
π4 π8
u L ri u
5.3 Finite Difference Method (FDM)
In this and the following sections, general formulation of the numerical methods
will be presented. will be used to denote the variable of interest. Nodes are
20
discretized locations where are defined. The quantities obtained via numerical
methods are not continuous; that is to say, a set of N 1 values form the entire
solution of the PDEs. In this paper, only fixed grids will be used.
Explicit schemes are used for the FDM and FVM. This means that the values of
obtained for the next time step is only dependent on values at the current time step.
Explicit schemes are more efficient and can give reasonable accuracy for practical
purposes. (10) is referred to again in terms of , therefore,
1
u Source'
τ Z Z
u
Note: Source' Source
Z
The convection term was expanded and combined with the Source term to simplify the
expression. This can only apply for the FDM since the fluid velocity u does not have
physical significance in FDM; this is not true for FVM.
5.3.1 Grid definition
Figure 4 depicts the graphical representation of an adsorber column of length L
divided into N cells with N 1 nodes, with the first node at Z 0 and the last node at
Z 1. Each node is separated from the other by the grid size ΔZ. Boundary conditions
are imposed at the first and last nodes. For subsequent treatment of , subscripts i refer
to the node location and superscripts n refer to the current time step.
Figure 4 Grid definition for FDM
5.3.2 Spatial derivatives
Numerical differentiation is used to approximate the spatial derivatives as
algebraic expressions. Forward differencing is used for the first grid while backward
differencing is used for the last grid. Centered differencing is used for the grids in
between. Second order accurate ( ΔZ ) formulations were used as the standard here.
The formulae are presented in Table 5.
21
Table 5 Numerical differentiation for FDM
First derivative Second derivative
Nodes

Z Z
3 4 2 5 4
1
2ΔZ ΔZ
2
i
2ΔZ ΔZ
4 N 3 N 1 N 1 2 N 1 5 N 4 N 1 N 2
N 1
2ΔZ ΔZ
5.3.3 Remaining terms and equations
The source term follows the algebraic expression in (11). Overall mass balance
(12) is implemented with backward difference using the inflow boundary condition
1.
5.3.4 FDM algorithm
The fluid phase concentration, solid phase loading and fluid phase velocity are
updated using (31), (32) and (33) respectively. Boundary conditions for adsorption
operation prescribed by (34) (yA 0 for desorption) and the source term (35) are
performed at the start of each time step.
1 yA yA xA
yA yA ∆τ u yA 1 , 2 N (31)
Z Z τ
xA (32)
xA xA ∆τ , 1 N 1
τ
xA (33)
u u ΔZ , 1, 2 N 1
τ
ΔZyA yA (34)
yA , yA yA0 , yA yA
ΔZ 1
xA byA CT
xA * xA , xA * , 1 N 1 (35)
τ 1 byA CT
22
5.4 Finite Volume Method (FVM)
In FVM, the differences lie in the grid definition and the interpretation of how the
quantities should be evaluated. Numerous schemes are available in the literature,
categorized into explicit‐implicit and linear‐quadratic schemes. As mentioned in section
5.3, the scope of this paper is limited to explicit schemes and fixed grids only.
Another form of (10) is derived.
1 (36)
·u Source
τ Z Z
The terms in the parenthesis has significance in determining the stability limits of
explicit FVM algorithms. In physical terms, the Peclet number determines whether
diffusion or convection is more dominant. (36) can be expressed in a more general
form:
Φ·Κ · Source, Φ (37)

τ Z Z
Solutions derived based on , which has coefficient , can be extended to Φ with
coefficient Κ.
5.4.1 Grid definition
Figure 5 depicts the graphical representation of an adsorber column of length L
divided into N cells with N nodes. Each node is located at the center of its cell and is
defined as the average value of the quantity within the cell. Inflow boundary condition is
imposed on the left interface of the first cell and the outflow boundary condition is
imposed on the right interface of the last cell. In addition to the notations introduced
earlier in section 5.3.1, subscripts l and r represents intermediate values of at the left
and right interfaces respectively. These intermediate values are not retained in the final
solution, with the exception of the extreme left and right boundaries, denoted by
subscripts L and R respectively.
Another difference with FDM is the introduction of ghost cells at either
boundary. Two ghost cells at each boundary are required for the implementation of high
resolution schemes.
23
Figure 5 Grid definition for FVM
5.4.2 FVM algorithm
The FVM algorithm can be described by the 3‐steps Godunov’s scheme. The
algorithm first define the interface values, reconstructing discrete solution into a
piecewise continuous one. The ‘flow’ entering and leaving the control volume (CV) in a
single time step is then approximated by integrating the current solution at the cell
over the distance covered by the fluid. The net flow is added to the initial integral and
finally, the integral is divided by the cell volume to obtain the new solution . Figure
6 illustrates the algorithm for a single time step for a first‐order scheme.
This interpretation closely resembles the physical implication of the equation. It
can be thought of as the deconstruction of the equation, tracing back the steps of
deriving it in the first place (section 5.2.1). One advantage of the FVM can be observed
here. The flux at the left boundary of the ith cell is equal to the flux at the right boundary
of the previous cell. This continuity ensures that the quantity is conserved rigorously.
5.4.3 First‐order schemes
Several methods are available to approximate the intermediate flux terms , ,
and , , . In first‐order schemes, the cell centered average value is presumed to
apply across the entire cell (Figure 5(a)). As such, can be used directly to
approximate values at the interface. The simplest of all is the first‐order upwind
scheme. In this scheme, the direction of the flow is taken into account and inflow fluxes
are only dependent on the information propagating from upstream. Using the
convection term once again to illustrate, for a left‐to‐right flow, the upwind scheme
essentially equates to , and to , and so forth.

24
Discretized Algebraic
Description
Expression Expression
Step 1
Define a piecewise continuous solution
Z, ∆Z
Flow into CV Flux at left boundary
Cross‐sectional Area , · , · S · ∆τ · τ
Time
Flow out CV Flux at right boundary
Cross‐sectional Area , · , · S · ∆τ · τ
Time
Step 2
, , ·
Net Flow out of CV V τ
, , S∆τ Z
Volume integral of quantity in CV at
· S · ∆Z
τ τ
S ∆Z
Volume integral Net Flow out of CV ∆τ , ,
, ,
Volume integral of quantity in CV at
· S · ∆Z
τ 1 τ
Step 3
∆τ
1 ·
Time derivative of quantity
∆Z , , τ Z
, ,
Figure 6 Godunov’s scheme for first‐order approximation
Another approach is to use central differencing to approximate values at the
interface to be half the sum of cell centered values on both sides. This method will give
rise to unstable flux and produce oscillations in the solution as a result. The Lax‐
Friedrichs method modifies the central differencing with an additional term which acts
as numerical diffusion. A summary of first‐order schemes making use of the result
obtained in Figure 6 is presented in Figure 7.
25
·
Upwind
Z ∆Z
Central Differencing ·

(Unstable flux) Z 2∆Z
·
Z 2∆Z
Lax‐Friedrichs
2

2∆τ
Figure 7 Summary of first‐order schemes
These first‐order schemes are similar to the FDM numerical differentiation; in
fact, the Lax‐Friedrichs scheme is similar to that presented Table 5 for the central
differencing of the first spatial derivative. However, first‐order schemes in FVM are
problematic. The upwind scheme is dissipative and will smooth out any sharp front
while the other two central differencing schemes can produce oscillations, if they are
stable in the first place. Higher‐order (or high resolution) schemes derived with slightly
more effort can be vastly superior to these simple first‐order ones.
5.4.4 Higher‐order schemes
Figure 8 FVM interpretation with linear function
Higher‐order schemes approximate the solution within a cell as a function. The
simplest way, which is second order accurate, is to use a linear function that intersects
the average value at the node’s location (Figure 5(b)). Each cell is assigned a value for
the slope ( ) of its linear function. The result obtained in Figure 6 no longer applies but
26
the algorithm remains identical. For simplicity and practical purpose, derivation of this
result is performed on the specific assumption of left‐to‐right flow.
Assuming again that information is propagated only from the left interface. In a
single time step ∆ , the shaded area in Figure 8 represents the amount flow into the CV
in cell i. Z is a product of ∆ and , . The flow into the CV is equal to the shaded area
multiply by the cross‐sectional area, S. The shaded area can be found by some geometric
manipulation
Z , Z
shaded area
2
∆Z ∆Z
where , and Z Z . Substituting,
∆Z ∆
Flow into CV 1 S , ∆
2 ∆Z
Flow out of the CV is derived similarly.
∆Z ∆
Flow out of CV 1 S , ∆
2 ∆Z
, ,
Net flow out of CV S∆ ∆Z ∆ ∆
1 , 1 ,
2 ∆Z ∆Z
Volume integral remains the same as in Figure 6 because the symmetric function does
not alter the area bounded beneath it.
Volume integral of quantity at τ · S · ∆Z
Summing up the change in quantity in cell i and dividing by cell volume (S · ∆Z) to
obtain the new cell centered average value, .
, , 1 ∆ , ∆ ,
∆ 1 , 1 ,
∆Z 2 ∆Z ∆Z
Rearranging the terms to obtain a more recognizable form,
, , , , (38)

∆τ ∆Z
∆Z ∆ , ∆Z ∆ ,
where , 1 and , 1
∆Z ∆Z
27
Note that the coefficient , and , are not defined by their cell centered values .
This is an intentional simplification by assuming that the value of the coefficient does
not change significantly across the cell and thus can be represented by the first order
upwind method. This assumption would be invalid in concentrated system where the
velocity, represented by the coefficient, can vary drastically across a cell. The remedy is
to use finer grids when solving such systems.
The manner in which the slopes are represented differentiates various second‐

order schemes. Three obvious numerical approximations of the slopes come to mind. 2‐
points backward (upwind), forward (downwind) and centered approximations produce
the Beam‐Warming [43], Lax‐Wendroff [44] and Fromm schemes respectively.
However, the linear second‐order schemes can produce oscillations near sharp
wave fronts. Their approximations to the slopes are static, in terms of their formulae,
globally. A dynamic approach compares the three approximations and selects the
appropriate one locally. This is the working principle of high resolutions schemes. In
high resolution schemes, can be the product of a delimiter function r and ∆ ,
where
∆ and r
is inserted to prevent division by zero during computation and should be a very small
number (~10‐10). Most first and second‐order schemes introduced earlier can be
expressed in this form by changing the delimiter function. A summary of well‐known
schemes is presented in Figure 9. A detailed explanation on how the delimiter functions
work can be found in [35].
5.4.5 Remaining terms and equations
For the diffusion term, it is common practice in FVM to adopt central differencing
approximation for the first spatial derivatives. For the first cell, forward difference is
used. Boundary condition is imposed on the last cell. Table 6 presents a summary of
numerical differentiation formulae for FVM.
A second‐order accurate scheme involving the diffusion term, or second spatial
derivatives in general, was developed by John Crank and Phyllis Nicolson [45]. The
28
Crank‐Nicolson scheme is an implicit method and therefore is not desirable for the
purpose of this paper.
Upwind r 0 (a)
Beam‐warming r r (b)
Lax‐Wendroff r 1 (c)
1
Fromm r r 1 (d)
2
Superbee r max 0, min 1,2r , min 2, r (e)
r 1
MC r max 0, min , 2, 2r (f)
2
r |r |
van Leer r (g)
1 |r |
Figure 9 A summary of delimiter functions [35]

Table 6 Numerical differentiation for FVM
First derivative
Nodes
Φ,
Z ,
2
1
ΔZ
2 N
ΔZ
N 1 0
Note: Φ , Φ ,
(38) is derived for pure convection. (39) applies for a convection‐diffusion plus
source form.
Φ, Κ , Φ,Κ , , , , ,
Source (39)
∆τ ∆Z ∆Z
Source terms are implemented in the same manner as in FDM (35) using cell
centered values (see (40) and (41)). Higher accuracy methods for updating the source
term involve solving the convection‐diffusion equation and source equation at separate
29
time steps. These are known as fractional‐step methods [35]. Despite their usefulness,
these methods are not practical to this project for reasons mentioned in section 6.1.
Mass balance is performed by FDM and using FDM‐defined nodes (42). This is
because in (38) only cell interface values are used. In the event that cell centered values
are required, linear interpolation should be performed.
xA (40)
xA xA ∆τ , 1 N
τ
xA byA CT
xA * xA , xA * , 1 N (41)
τ 1 byA CT
xA (42)
u, u , ΔZ , , 1, 2 N 1
τ
5.4.6 Boundary conditions
(43) gives the boundary condition for adsorption (yA 0 for desorption).
ΔZyA 2yA
yA yA yA , yA yA0 ,
ΔZ 2 (43)
yA yA yA yA
5.4.7 Effects of ∆
The size of the time step can affect the quality of the solution obtained in FVM.
Following the algorithm derived in this section, a strict upper limit is imposed on ∆ ; it
cannot be larger than the time taken for information to propagate across two cells. The
solution in a particular cell is assumed to be dependent on information from its adjacent
cell only. A simple inequality (44) embodies this limitation.
∆
1 (44)
∆Z
If the coefficient represents velocity, the inequality precisely means that ∆ cannot be

larger than the time taken for the wave to travel more than the distance of one cell (∆Z).
The left hand side of the inequality in (44) is known as the Courant number (Co), an
important parameter in CFD.
Unsurprisingly, the Courant number appeared in the high resolution equation
(38). The high resolution equation reduces to a first‐order upwind scheme if the
30
∆Z
Courant number is equal to 1, or if ∆ , regardless of the type of delimiter function
used. This represents the scenario where the solution moves one cell to the right with
no changes to the cell centered average values at all (i.e. ). It will provide
the exact solution for constant . For problems with variable coefficients, a smaller
Courant number is usually used to take advantage of the delimiter function.
5.4.8 Effects of ∆Z
Refining the grid excessively (∆Z 0) will reduce the upper limit of ∆ in (44),

pushing the solution closer to instability. If the problem is dominated by diffusion (i.e.
small Pe), an excessively fine grid will also cause instability in the diffusion term as it
scales according to 1⁄ ∆Z . Investigating the errors in relation to the grid size is one of
the purposes in the numerical experiments.
5.5 Analytical solutions
5.5.1 Axially‐dispersed plug flow with no source term
The analytical solution for an semi‐infinite medium was developed by Ogata and
Banks [46]
yA 1
, · (45)
yA0 2
2 2
for the boundary conditions
yA 0, yA0 and yA ∞, 0
5.5.2 Axially‐dispersed plug flow with adsorption
Klinkenberg provided the analytical solution based on semi‐infinite medium,

dilute feed and linear isotherm [47]. The boundary conditions are similar to that in the
preceding section.
yA 1 1 1
z,t
yA0 2 8 8
(46)
kKz 1 z
where and k t
u u
31
5.5.3 Mass balance
The mass balance can be performed across the whole adsorber. The input and
output information is integrated over time while the information inside the adsorber is
integrated over its length.
Amount of component A,
Fed at the start of the column yA0 CT u
Obtained at the end of the column yA,out CT u
L
Remaining inside the column yA CT
L
Adsorbed xA qs 1
Assuming that the adsorbents are completely used up, yA yA0 and xA xA0 . The
simulator can provide the output information. Putting the time integral on the left hand
side and the other two terms on the right,
L 1 qs xA0
1 yA,out u 1 (47)
u CT yA0
32
PART II: METHODOLOGY
6. Numerical Experiments
A major aim of the numerical experiments is to compare the performance
between FDM and FVM as formulated in Chapter 5. The series of experiments were
designed to begin from the most simple equation – pure convection, through
progressively complicated ones by adding the diffusion terms and the source terms.
6.1 FVM Implementation in MATLAB
This section shall describe the implementation of (39) to (43), with cell interface
values approximated by (38) and Table 6. First‐order, second order and high resolution
methods were tested in Experiment 1 (section 6.3.1) while only high resolution
methods were used in the remaining experiments. The software used was MATLAB
(version 7.10.0.499 R2010a).
MATLAB provide two ways to solve PDEs. Although there is a built‐in PDE
toolbox, the FDM and FVM algorithms derived in Chapter 5 should be solved using ODE
methods. A built‐in MATLAB ode solver (ode45), which uses the Runge‐Kutta method,
can be used to solve nonstiff differential equations [48].
The solver automatically adjusts the time step to produce accurate results. It
accepts formulation of the ODEs in a function handle m‐file2 of the following form:
τ,
τ
τ, is computed at the start of each solver loop in the function handle m‐file
before being passed into the main solver m‐file, where ∆ is determined by
perturbation, after which the new solution is obtained from the old one. It is apparent
that the high resolution scheme described by (38) cannot be used directly because ∆
cannot be called into the function handle m‐file before it is determined. This is also the
reason why fractional time step methods involving the source term is difficult to
implement using a variable time step solver like ode45. To solve this problem, the
Courant number in (38) is assumed to be much smaller than one. The values at the cell
interfaces are therefore approximated as:
2 Functions used in MATLAB are stored as m‐files.
33
∆Z ∆Z
, r ∆ and , r ∆
2 2
The validity of this approximation is dependent on the solver’s ability to use a
time step that satisfies the assumption made.
6.2 Performance Indices
Three performance indices used in the experiments are defined here.
6.2.1 Accuracy errors
The solutions obtained via the two methods are compared to a benchmark
solution. The benchmark solution are provided by the analytical solution described in
section 5.5. Denoting numerical solution as , the benchmark solution as and h as
either the time or space interval, the L‐error, L2‐error and the max‐ error are
L‐error | | h
L ‐error h
max‐error max | | h
The three errors illustrate different aspects of accuracy. The L‐error gives equal weight
to all errors. The L2‐error give large weights to large error, therefore it prioritizes on the
overall fit‐ness of the numerical solution to the benchmark. The max‐error penalizes
oscillations as these errors can be several times the magnitude of the truncation errors.
6.2.2 Mass balance error
An important aspect of adsorption modeling and simulation is the rigorousness
in which mass is conserved. Mass balance is carried out to make sure that the
simulation is as close to reality as possible. Quantities inside the column were
integrated over the space domain while quantities ‘measured’ at the column outlet were
integrated with time. It is compared to that of the benchmark solution and the relative
error is recorded. Denoting the solution mass balance as MB and benchmark mass
balance as MB*, the MB‐error is
|MB MB|
MB‐error
MB
34
where
MB z Z
For quantities inside the column, the integral is evaluated using trapezoidal rule for
FDM grids, while for FVM, the sum of the solution is simply multiplied by the grid
interval, since the value defined by a FVM node represents the average value in the cell.
6.2.3 Computation time taken
This performance index is obtained only in experiment 3.
The time taken to run each code is compared. MATLAB provides a profiler tool
which breaks down the simulation time into detailed analysis of each function used. The
times clocked by two selected functions (Table 7) and the number of times odefun was
called are of interest.
Table 7 Functions selected for profiling and their descriptions
Function Description
ode45 Built‐in MATLAB ode solver using Runge‐Kutta method
odefun Function handle for ode45; contains governing equations
The number of times odefun was called depends on the time step size
determined by ode45 and can affect the computational time. It is put forward here that
this number will be larger for the FVM schemes as a penalty for higher accuracy,
especially in cases where the wave front is sharp. Repetitions of the same problem were
ran five times and the average time reported. The data were then compared on the basis
of equivalent number of grids and equivalent error produced. Therefore, although FVM
is penalized by having odefun called more times, it should provide computational
efficiency by using lesser number of grids.
The data for equivalent error produced was obtained by the following
procedure:
1) Grid sizes obtained for a list of error values by interpolation from error data.
2) Computation time obtained for the set of grid sizes from the previous step by
interpolation from computational time data.
3) Computation time matched to error produced.
35
6.3 Experiments
6.3.1 Experiment 1
The plug flow model was tested here by setting Pe to be infinitely large. The
benchmark solution is the input step function translated by into the column. The grid
size was varied and the total simulated time is 0.5 .
The aim of this experiment is to establish general trends and to evaluate various
schemes based on a model where the analytical solution is exact.
6.3.2 Experiment 2
The axially‐dispersed plug flow model was investigated here. Pe from 10 to 105
in logarithmic intervals was investigated. The benchmark solution was provided in
section 5.5.1. The data was collected at Z = 0.1 to satisfy the assumption of semi‐infinite
medium.
The aim of this experiment is to find out how the introduction of the dispersion
term, function of Pe, can alter the trends observed in Experiment 1. The high resolution
schemes were further differentiated based on their robustness.
6.3.3 Experiment 3
The axially‐dispersed plug flow model with source term was tested here. Pe was
kept large while the lumped parameter mass transfer coefficient (k) was varied. The
benchmark solution was provided in section 5.5.2. The data was collected at Z = 0.1 to
satisfy the assumption of semi‐infinite medium. MB* follows section 5.5.3 and by using
solution obtained a time long after the concentration front had broken through. Linear
isotherm was used.
One aim of this experiment is to complete the analysis of accuracy and mass
balance by looking at the entire set of governing equations in a fixed bed adsorber.
Another aim of this experiment is to illustrate visually the capability of FVM
schemes in modeling sharp wave front and the extent to which FDM failed in this aspect.
Parameters are chosen such that the PDEs represent extreme cases and are a measure
of robustness.
Finally, the computational time is looked at to see if FVM schemes provide any
significant advantage over FDM in terms of computational efficiency.
36
PART III: RESULTS & DISCUSSION3
7. Experiment 1
Parameters used:
Bed Length Feed Velocity Time Simulated

L (cm) u0 (cm/s) t (s)
100 1 50
7.1 FDM
Figure 10 demonstrates that FDM is not suitable to model sharp wave fronts.
This is because spatial derivatives near the top of the steep slope is over‐estimated,
resulting in overshoots and generate oscillations. The accuracy of the solution can be
improved by using finer grids. However, oscillations still occur even at very fine grids.
1 1
N = 100 N = 2000
0 0
yA/yA0 at 50 seconds
1 1
N = 500 N = 5000
0 0
1 1
N = 1000 Exact
Solution
0 0
0 20 40 60 80 100 0 20 40 60 80 100
Position in column, z (cm)
Figure 10 FDM on plug flow model using different N

7.2 Firstorder upwind scheme
The first‐order upwind scheme has an advantage over FDM as it does not create
oscillation (Figure 11). However, it is highly inaccurate with coarse to moderately fine
grids. Also, as the wave front travels through the column, the slope becomes gentler and
3 All numerical data used in this paper is uploaded to http://tinyurl.com/FYPdata.
37
seems to behave like dispersed plug flow, although it ought to remain sharp. This is the
dissipative effect of the upwind scheme.
Concentration profile near wave center at different times
1
At 10s
At 30s
yA/yA0
At 50s
Exact Solution
0
‐25 ‐20 ‐15 ‐10 ‐5 0 5 10 15 20 25
Distance from wave center (cm)

Figure 11 Dissipative effect of first‐order upwind scheme
Firstorder upwind scheme on plug flow model using different N
1
N = 100
yA/yA0
N = 500
At t = 50 sec N = 2000
N = 5000
Exact Solution
0
30 35 40 45 50 55 60 65 70

Figure 12 Effects of grid size on first‐order upwind scheme
The accuracy of the upwind scheme can be improved by using finer grid as well
(Figure 12). At N = 5000, the solution of the upwind scheme can be comparable to that
of FDM without the oscillations. The dilution of the wave front can be judge by looking
at how far the solution spreads from the wave center (e.g. ~ 40 cm for N = 100).
38
7.3 Secondorder and high resolution FVM schemes
The second‐order and high resolution schemes have shown significant

improvements over the first‐order upwind scheme. Using the same number of grids, the
sharpness of the wave front is captured; solutions are spread over a shorter distance
from the wave center (~ 20 cm) as compared to that of the upwind scheme. However,
all three second‐order schemes are oscillatory (Figure 13(a)).
The downwind differencing Lax‐Wendroff scheme has oscillation lagging the

wave center, similar to FDM. The upwind differencing Beam‐Warming scheme and the
central differencing Fromm scheme both have oscillations at the front, although for
Fromm scheme, the oscillations are less severe.
As for the high resolution schemes, the difference between them can be observed
by focusing on the area near the wave center (Figure 13(b)). The Superbee scheme gave
the best accuracy, followed by MC and van Leer.
7.4 Comparison of errors
Figure 14, Figure 15 and Figure 16 show the log‐log plots of the errors against
grid size ∆Z. A sample calculation for the errors was given below.
Table 8 Sample data for first‐order upwind scheme with N = 10
Z yA/ yA0 (yA/ yA0)* (yA/ yA0)* yA/ yA0
0 1 1 0
5 0.9933 1 0.0067
15 0.9596 1 0.0404
25 0.8753 1 0.1247
35 0.7350 1 0.2650
45 0.5595 1 0.4405
55 0.3840 0 ‐0.3840
65 0.2378 0 ‐0.2378
75 0.1334 0 ‐0.1334
85 0.0681 0 ‐0.0681
95 0.0318 0 ‐0.0318
100 0.0318 0 ‐0.0318

39
Secondorder schemes on plug flow model (N = 100)
Beam‐Warming
yA/yA0
Lax‐Wendroff
Fromm
At t = 50 sec
Exact Solution
0 10 20 30 40 50 60 70 80
‐0.2

(a)
Highresolution schemes on plug flow model (N = 100)
1
van Leer
yA/yA0
Superbee
At t = 50 sec MC
Exact Solution
0
45 50 55
(b)
Figure 13 (a) Second‐order FVM schemes (b) High resolution FVM schemes
L‐error 0.1 0 0.0067 0.0404 0.1247 0.2650 0.4405 0.3840 0.2378

0.1334 0.0681 0.0318 0.0318 0.17642
L ‐error 0.1 0.0067 0.0404 0.1247 0.2650 0.4405 0.3840

.
0.2378 0.1334 0.0681 0.0318 0.0318 0.07141
max‐error 0.1 0.4405 0.04405
40
The log‐log plots summarize the findings made in the preceding sections. The
positive slopes indicate a positive relationship between the two variables. The generally
linear trends suggest that they follow a power law relationship. More accurate schemes
are found lower in the plot. The Superbee scheme is the most accurate across all three
plots, followed by the other two high resolution schemes, the second‐order schemes and
finally the first‐order upwind scheme. The Lax‐Wendroff scheme and FDM share the
exact same plot, confirming that both algorithms are actually equivalent.
The merits of high resolution schemes are clear to see; only these schemes would
be selected to test against the FDM in subsequent experiments. Although the overall
errors (L‐error) of upwind converge towards the FDM at fine grids, it is still far less
accurate than FDM if the overall fit‐ness (L2‐error) is considered instead. It is much
more difficult to use the upwind scheme to capture the sharp wave front that the other
schemes can easily produce.
When using the max‐error (Figure 16), the ranking is reversed. Upwind is
deemed to be more accurate than most schemes at the smallest grid size; only Superbee
is more accurate. Schemes which produce oscillatory solutions have the largest max‐
error.
7.5 Mass conservation
Figure 17 shows the log‐log plot of mass balance error against grid size ∆Z. A
sample calculation for the MB‐error was given below.
For FVM defined nodes, using data from Table 8,
yA,
MB ∆Z 4.9778 10 49.778
yA0
MB 50 for a simulated time of 50 seconds.
|50 49.778|
MB‐error 4.44 10
50
For FDM defined nodes, using data from Table 9,
yA, yA,
MB ∆Z 5.01705 10 50.1705
2yA0
MB 50 for a simulated time of 50 seconds.
41
|50 50.1705|
MB‐error 3.41 10
50
Table 9 Sample data for FDM scheme with N = 10
Z yA/ yA0
0 1
10 1.0429
20 1.1310
30 1.0056
40 0.6932
50 0.3797
60 0.1710
70 0.0650
80 0.0219
90 0.0055
100 0.0025

log(Lerror) against log(∆Z)
0
‐5 ‐4 ‐3 ‐2 ‐1 0
(1)
(2) & (3)
log(Lerror)
‐2
(1) ‐ Upwind
(4) (2) ‐ FDM
(5) (3) ‐ Lax‐Wendroff
(6) (7) (4) ‐ Beam‐Warming
(5) ‐ Fromm
(6) ‐ van Leer
(7) ‐ MC
(8) ‐ Superbee
(8)
‐4
log(∆Z)

Figure 14 Comparison of L‐errors between different schemes
42
log(L2error) against log(∆Z)
‐1
‐4.5 ‐3.5 ‐2.5 ‐1.5 ‐0.5
‐2
(1)
log(L2error)
(1) ‐ Upwind
(2) ‐ FDM
(3) ‐ Lax‐Wendroff
(4) ‐ Beam‐Warming
‐3
(5) ‐ Fromm
(2), (3) & (4)
(6) ‐ van Leer
(5) (7) ‐ MC
(6) & (7) (8) (8) ‐ Superbee
‐4
log(∆Z)
Figure 15 Comparison of L2‐errors between different schemes
log(maxerror) against log(∆Z)
‐1
‐4 ‐3 ‐2 ‐1
(2) & (3)
‐2
log(maxerror)
(1) ‐ Upwind
(2) ‐ FDM
(4) ‐ Beam‐Warming
‐3
(5) ‐ Fromm
(6) ‐ van Leer
(8)
(7) ‐ MC
(8) ‐ Superbee
‐4
log(∆Z)
Figure 16 Comparison of max‐errors between different schemes
The data illustrate another aspect of FVM schemes – mass conservation. FVM
schemes which are total variation diminishing (TVD) (i.e. first‐order upwind, van Leer,
MC and Superbee) conserve mass rigorously [35]. The MB‐errors of these schemes
quickly settle onto a plateau. Other methods, including the FDM, follow a downward
43
trend as the grid refines. It can be seen from Figure 17 that the mass balance of FDM is
much less accurate than that of FVM, even though its degree of accuracy (~10‐8) is
usually acceptable. The improvement at very fine grid is also minimal. The shapes of the
MB‐error log‐log plots would be understood further in Experiment 2.
log(MBerror) against log(∆Z)
0
‐4 0
(3)
(5)
‐5
log(MBerror)
(2)
(1) ‐ Upwind
(2) ‐ FDM
(1)
(4) (4) ‐ Beam‐Warming
‐10
(6) (5) ‐ Fromm
(8) (6) ‐ van Leer
(7) ‐ MC
(7) (8) ‐ Superbee
‐15
log(∆Z)
Figure 17 Comparison of L‐errors between different schemes
8. Experiment 2
Parameters used:
Bed Length Feed Velocity Time Simulated Peclet Number

L (cm) u0 (cm/s) t (s) Pe
100 1 50 10 to 105
8.1 General trend
The effect of Pe on the accuracies is illustrated in Figure 18(a), which is true in
general for all of the schemes investigated. The numerical methods are more accurate
when Pe is smaller. This is to be expected as diffusion spreads out the wave front and
the numerical methods can make more accurate approximations.
The data for when Pe is equal to 10 bucks the observed trend. This is probably
due to assumptions made by the analytical solution not being fulfilled. The analytical
solution requires that the outflow boundary condition have no effect on the solution.
This could be untrue for the case where Pe = 10 because at the stipulated time (t = 50s),
44
the diffused wave front has reached the end of the column. Taking this into account,
data obtained for Pe = 10 was ignored.
Interestingly, there are changes to the effect of ∆Z on the errors. There is a
threshold grid size beyond which the pattern observed in Experiment 1 is disrupted
(Figure 18(b)). It most readily occurs when Pe is small (10 to 100) and N is at least
1000. The threshold grid size seems to be different for different schemes. Unfortunately,
as most data fall into the range indicated by Figure 18(b)(ii), this change is not well
understood. It could be due to algorithm errors in calculating the benchmark solution
because of the immensely small grid size, or it could be due to numerical instability.
8.2 Superbee
The Superbee scheme does not follow the general trend described above. The
log‐log plot follows an irregular downwards trend and has a characteristic bump. This
bump occurs at different grid size for different values of Pe (Figure 19). It occurs at
larger grid size as Pe decreases and as a result, the accuracy of the scheme suffered.
The reason for this is because the Superbee scheme tends to sharpen smooth
slopes [35]. This tendency gave it its advantage in Experiment 1 where the wave front is
a sharp discontinuity. However, as the diffusion effect becomes more dominant, the
smooth wave front is incorrectly sharpened. The extent of sharpening changes as the
grid is being refined. Therefore, the Superbee scheme is unsuitable for situations where
the wave front is spread out – a common occurrence in an adsorber.
8.3 Effect of Pe on accuracy of FDM
As mentioned earlier, the accuracies of all schemes improved as Pe decreases.
The extent of improvement by refining the grid is greater for FDM than for the FVM
schemes. The FVM schemes are still much more accurate than FDM for Pe at 105, 104
and marginally at 103 (Figure 20 (a) to (c)), FDM overtook the FVM schemes when the
Pe is 100 (Figure 20(d)).
This result is not restricted to the relative dominance of diffusion over
convection. With the introduction of the source term, the concentration wave front is
45
Effect of Pe on accuracy
‐ Inf 0
log (Error)
Pe = Inf
Pe = 1e5
Pe = 1e4
Pe = 1e3
Pe = 100
Pe = 10
log(∆Z) ‐ Inf

(a)
Effect of ∆Z on the three errors
‐ Inf 0
(i) Range where (ii) Range where

overall error refining the grid still
becomes stagnant; has positive effect
slopes become less on accuracy
positive
log (Error)
L‐error
L^2‐error
max‐error
log(∆Z) ‐ Inf
(b)
Figure 18 General trend observed in log‐log plots for experiment 2
46
Effect of Pe on accuracy of Superbee scheme
‐ Inf 0
(b)
(a)
log (Error)
Pe = Inf
Pe = 1e5
(d) Pe = 1e4
(c) Pe = 1e3
Pe = 100
log(∆Z) ‐ Inf

Figure 19 Trend observed for Superbee scheme
Location of bump: (a) Pe = 1e5 at ∆Z = 0.00167; (b) Pe = 1e4 at 0.005; (c) Pe = 1e3 at 0.0167; (d)
Pe = 100 at 0.05;
expected to spread out if the lumped parameter mass transfer coefficient is small, even
at extremely large Peclet numbers. As Figure 20(d) has shown, FDM can be more
accurate than the FVM schemes under such condition.
8.4 Effect of Pe on mass balances
The mass balances were better for FDM at smaller Pe as well (Figure 21). The
shape of the log‐log plots for FVM schemes are unremarkably the same as that in
experiment 1; the errors rapidly settled onto a plateau and did not improve over the
range of grid size investigated. For FDM, the errors decreased steadily before settling
onto a plateau as well. The order of magnitude at which the plateaus are located
depended on Pe. It ranges from 10‐2 to 10‐4 over the range of Pe investigated for the FVM
schemes, compared to 10‐2 to 10‐11 for FDM.
In terms of practicality, ultra‐high order of accuracy (i.e. 10‐11) may not be
required. The more important aspect is that the FVM schemes are robust enough that
their mass balance errors are guaranteed to be within reasonable range for any grid size
used. This could be an important consideration if robustness is required.
47
0 0
‐3 ‐2.5 ‐2 ‐1.5 ‐1 ‐3 ‐2.5 ‐2 ‐1.5 ‐1
Pe = 1e5 Pe = 1e4
log(Lerror)
FDM
vanLeer
MC
Superbee
‐4 ‐4
log(∆Z)

(a) (b)
0 0
‐3 ‐2.5 ‐2 ‐1.5 ‐1 ‐3 ‐2.5 ‐2 ‐1.5 ‐1
Pe = 1e3 Pe = 1e2
‐5 ‐6

(c) (d)
Figure 20 Improvement in FDM over FVM as Pe decreases
L‐errors are plotted here; L2‐errors and max‐errors show similar trends.

‐2 ‐2
‐3 ‐2.5 ‐2 ‐1.5 ‐1 ‐3 ‐2.5 ‐2 ‐1.5 ‐1
FDM
van Leer
log(MBerror)
Pe = 1e4
Superbee
MC
Pe = 1e5
‐6 ‐4
log(∆Z)

(a) (b)
0 0
‐3 ‐2.5 ‐2 ‐1.5 ‐1 ‐3 ‐2.5 ‐2 ‐1.5 ‐1
Pe = 1e3 Pe = 1e2
‐12 ‐12

(c) (d)
Figure 21 Log‐log plots of mass balance errors against grid size for experiment 2
48
9. Experiment 3
Parameters used:
Feed Peclet Lumped Parameter Mass Henry’s

Bed Length
Velocity Number Transfer Coefficent Constant
L (cm)
u0 (cm/s) Pe k (s1) K
100 1 1010 10 to 0.01 10
9.1 General Trend
The trend observed in this experiment (Figure 22) is similar to that observed in
experiment 2. Errors become smaller as k decreases, confirming that the numerical
methods are more accurate as the concentration front spreads out. The same negative
effect of excessive spreading on the accuracy (akin to when Pe = 10 in experiment 2)
was observed in this experiment for k = 0.01; data obtained for k = 0.01 would not be
presented subsequently.
A comparison between the different schemes is shown in Figure 23. As expected,
the advantages of FVM schemes over FDM diminish as the wave front becomes more
spread out, or as k becomes smaller. However, even at the smallest k value investigated,
the FVM schemes (Superbee scheme excluded) are still more superior. The patterns
seen in Figure 23 are generally true for L2‐errors and max‐errors as well.
9.2 Effects of k on mass balances
Figure 24 shows the log‐log plots of MB‐errors against grid size. The data for
when k = 0.01 is included because the analytical solution developed for mass balance
operate on different assumptions (see section 5.5). The mass‐balance error for when k =
10 is chaotic and can be attributed to the very sharp wave front exiting the column. As
the exiting wave front become much gentler, familiar patterns emerged.
The MB‐errors for FDM followed a downward trend as the grid was refined. The
first local minimum seen on (c) (near log(∆Z) = ‐1.2) is due to oscillation satisfying the
analytical solution coincidentally. The other local minimum and also the one in (d) are
due to FDM switching from overestimating the mass balance to underestimating it.
49
Effect of k on accuracy
‐ Inf
0
log (Error)
k = 10
k = 1
k = 0.1
k = 0.01
log(∆Z) ‐ Inf

Figure 22 General trend observed in log‐log plots for experiment 3

k = 10 k = 1
log(Lerror)
FDM
van Leer
MC
Superbee
‐3 ‐2.5 ‐2 ‐1.5 ‐3 ‐2.5 ‐2 ‐1.5 ‐0.5 ‐1

‐0.5 ‐1
log(∆Z)
(a) (b)
k = 0.1
‐3 ‐2.5 ‐2 ‐1.5 ‐0.5 ‐1

(c)
Figure 23 Log‐log plots of L‐ errors against grid size for experiment 3

50
The MB‐errors for the FVM schemes were observed to settle onto a plateau
quickly before becoming more oscillatory after a certain threshold grid size. This may
be due to numerical instability arising from the small grid sizes. Under numerically‐
stable condition, the FVM schemes are consistently underestimating the mass balance,
another property of TVD schemes.
0 ‐2
‐3.5 k = 10 ‐2.5 ‐1.5 ‐3.5 k = 1 ‐2.5 ‐1.5
log(MBerror)
FDM
van Leer
MC
Superbee ‐8 ‐8
log(∆Z)

(a) (b)
‐2 ‐3.5
‐3.5 k = 0.1 ‐2.5 ‐1.5 ‐3.5 k = 0.01 ‐2.5 ‐1.5
‐6 ‐6

(c) (d)
Figure 24 Log‐log plots of mass balance errors against grid size for experiment 3
9.3 Robustness
The robustness of FDM and FVM are tested by using parameters representing
extreme cases. Because of the closeness between the FVM schemes, data obtained via
the van Leer scheme is chosen to represent the FVM. The simulated solutions for 3
extreme cases are presented in Figure 25, along with the relevant parameters. The
description for each case is given below:
(a) High lumped parameter mass transfer coefficient for linear isotherm
(b) High lumped parameter mass transfer coefficient for highly nonlinear isotherm,
with saturation constant adjusted to an extremely low level
(c) Highly nonlinear isotherm with a higher saturation constant than (b)
51
The solutions obtained via FDM have proved to be untenable in each of these three
cases whereas FVM could provide smooth solutions. Although it is complicated to
validate these solutions analytically, those obtained via FDM were wholly impossible in
the physical sense (i.e. gas phase concentration higher than feed concentration).
In all three cases investigated above, the oscillations were sustained until
breakthrough. This is due to the concentration front being steep for the entire duration.
In the event where the front will disperse to a gentle slope, the FDM can produce
oscillation as well during the earliest period of simulation when the front is still steep.
Therefore, even if the final breakthrough solution looks smooth, it may be inaccurate
due to the oscillations which had occurred earlier. This is illustrated in Figure 26, where
snapshots of the concentration front were taken at different times using (a) FDM and
(b) van Leer schemes.
9.4 Computation time taken
9.4.1 Equivalent number of grids
Three plots for each value of k are presented here:
(a) times clocked by ode45
(b) number of times odefun was called
(c) the fraction of time clocked by odefun against ode45
The last plot would give an indication of how the behavior of FVM schemes changed as k
increases (or as the wave front become steeper). Figure 27, Figure 28 and Figure 29 are
the plots for k = 0.1, 1 and 10 respectively.
Figure 27 shows that when the wave front is gentle, the two methods behave
similarly with FVM clocking in longer times than FDM in general. Instability for the
Superbee scheme occurred within the range of grid sizes investigated (Figure 27(b)),
which is indicated by a spike in the number of times odefun was called at around 900
grids.
In Figure 28, the differences begin to become more obvious, with longer times
clocked by FVM mainly due to instability at large grid sizes. However, the behaviors of
the different schemes remained similar (Figure 28(c)).
52
0.015
0.01
van Leer
yA
FDM
0.005
0
0 20 40 60 80 100 120

(a) k = 100; b = 2.5e‐4; ∆z = 1
0.015
0.01
van Leer
FDM
0.005
0
0 20 40 60 80 100 120

(b) k = 100; b = 1e9; qs = 1e‐9; ∆z = 1
0.025
0.02
0.015
van Leer
0.01 FDM
0.005
0
0 20 40 60 80 100 120

(c) k = 1; b = 1e9; qs = 1e‐6; ∆z = 1
Figure 25 Simulated solutions for extreme cases
53
0.01
0.005
yA
0
0 20 40 60 80 100 120

(a) FDM
0.01
0.005
yA
0
0 20 40 60 80 100 120

(b) van Leer
Figure 26 Comparison between snapshots of FDM and van Leer schemes

54
40
FDM
Time clocked by ode45 (s)
van Leer
30
MC
Superbee
20
10
0
0 200 400 600 800 1000
Number of grids

(a) Times clocked by ode45 against number of grids
32000
Number of times odefun was
31500
called
31000
30500
30000
0 200 400 600 800 1000
Number of grids

(b) Number of times odefun was called against number of grids
0.88
Times clocked by odefun over
ode45
0.8
0.72
0 200 400 600 800 1000
Number of grids

(c) Times clocked by odefun over ode45
Figure 27 Computational time plots for k = 0.1
55
80
Time clocked by ode45 (s)
60
FDM
van Leer
40
MC
Superbee
20
0
0 200 400 600 800 1000
Number of grids

50000
called
40000
30000
0 200 400 600 800 1000
Number of grids

0.88
ode45
0.8
0.72
0 200 400 600 800 1000
Number of grids

Figure 28 Computational time plots for k = 1
56
1000
Time clocked by ode45 (s) FDM
van Leer
MC
Superbee
500
0
0 200 400 600 800 1000
Number of grids

210000
190000
called
170000
150000
0 200 400 600 800 1000
Number of grids

0.88
ode45
0.8
0.72
0 200 400 600 800 1000
Number of grids

Figure 29 Computational time plots for k = 10
57
The largest difference in times clocked is observed when the wave front is steep
(Figure 29). The times clocked for FVM schemes increased exponentially while that for
FDM increased almost linearly. There is a marked difference in the number of times
odefun was called by the FVM schemes right from the lowest number of grids. This is to
be expected as ode45 have to use smaller time steps for the steep front to propagate
properly. This is not necessary for FDM as the oscillations smoothen the front and allow
larger time steps to be used. Also, the behaviors of FVM schemes deviated from FDM
(Figure 29(c)). With large number of grids, a higher proportion of time was spent in the
other functions apart from odefun. This is an indication that the solver is spending more
time optimizing the time step instead of doing the actual computing in odefun.
9.4.2 Equivalent error
The figures are obtained by matching the log‐log plots of errors against grid size
with the times clocked at each particular grid size. Figure 30 summarizes the findings.
It is obvious that FVM schemes are less efficient than FDM for k = 0.01. However,
the deficiency is not significant in terms of absolute amount of time taken. It is put
forward here that the discrepancies are entirely due to the additional codes required by
the delimiter functions, which would not contribute to improved accuracy since the
wave front is gentle. On the whole, FVM schemes are about 25% less efficient than FDM.
As k increases, the advantages of FVM become prominent. At k = 1, all schemes
already have comparable computation efficiencies (FVM has ~10% improvement over
FDM over mid‐range accuracy). At high accuracy, FVM schemes (with the exception of
Superbee) become significantly more efficient (~30‐50% for 3 data points) than FDM.
The Superbee scheme displayed spikes in computation time at high accuracies in Figure
30(a) and (b).
When the wave front is very steep (i.e. k = 10), FVM schemes are definitely more
efficient than FDM, with Superbee being the most efficient (up to 55% improvement
over FDM). The spikes seen in (a) and (b) did not appear in (c) for the range
investigated. At the highest accuracy investigated, van Leer scheme become less
efficient than FDM, although the other two schemes remained much more efficient than
FDM.
58
20
FDM
k = 0.1 van Leer
Computation time (s)
MC
Superbee
10
0
‐0.5 0 0.5 1 1.5 2 2.5
log(Lerror)

(a)
50
k = 1
25
0
‐0.5 0 0.5 1 1.5 2 2.5
log(Lerror)

(b)
180
k = 10
90
0
0.2 0.7 1.2 1.7 2.2
log(Lerror)

(c)
Figure 30 Computation time by equivalent error produced
59
10. Improvements
The numerical experiments conducted in this project were limited in its scope.
There are a few directions in which this investigation can proceed.
First, a different ODE solver can be used in MATLAB. MATLAB provide several
ODE solvers for different problem types (stiff or non‐stiff). One of them, ode15s, can
solve stiff problems faster than ode45 at reasonable order of accuracy. Ideally, an ODE
solver should be written specially for the FVM such that the time step size can be used
in defining the time derivative (see section 6.1). This would allow a more accurate
representation of the algorithm and may reduce the minimum grid size where
numerical instability occurs. It would also allow fractional step methods to be
implemented for the source terms. Admittedly, writing a robust ODE solver in MATLAB
can be a monumental task (ode45 consist of 400 over lines of codes while ode15s has
900).
Second, this project limits itself to fundamental numerical methods, explicit
schemes and fixed grids, in solving the problems. Advance methods such as using
adaptive grids may be useful in adsorption problems where sharp fronts occur,
providing both accuracy and efficiency [27]. The implicit Crank‐Nicolson method is
commonly used to solve diffusion problems while a fractional step implicit method can
be applied to convection‐diffusion‐reaction problems [49]. These methods are left
unexplored in this project.
Third, the trends observed for computational time taken only consider k as the
independent variable. There are a multitude of parameters in the governing equations
and can all have an effect on the efficiency of the codes. A truly thorough and definitive
assertion that FVM is more efficient than FDM in the adsorption problem must take all
parameters into account.
Lastly, the non‐isothermal codes implemented in the GUI were not validated with
experimental data. The solutions obtained via those codes, though not presented here,
are identical to the isothermal ones by configuring parameters to simulate isothermal
conditions. However this only validates a portion of the codes. Experimental data with
small fluctuations in temperature is required to validate the entire algorithm.
60
PART IV: DEVELOPMENT OF GUI
11. GUI
The graphic user interface was created using MATLAB GUI design environment
(GUIDE). GUIDE allows the programmer to create applications which can be distributed
royalty‐free with the MATLAB compiler runtime (MCR). The package can be installed
and the application will work on computers without a copy of MATLAB. Thus far, only
computers running on Microsoft Windows OS are verified to be able to run the package
successfully.
Apart from using GUIDE, an alternative method to creating a GUI was explored.
MATLAB Builder NE allows the programmer to deploy .NET components written as
functions in MATLAB. These components can then be used in more advance
programming languages such as Microsoft Visual Basic or C#. However, interfacing
between MATLAB and Visual Basic had been unsuccessful and the remedy sought from
the online MATLAB community was very tedious. Nonetheless, this method could be re‐
explored if and when MATLAB develops a more robust interface process in future
releases.
The motivation behind the creation of this GUI is to assist in the teaching of
fundamentals in adsorption. As such, accurate depiction of parameter changes is more
important than producing highly accurate simulation results. The application should
also be able to project visual information directly using data obtained from the
simulation. As of the time of writing, the application allows the user to formulate an
adsorber using equations (25) to (28) and (11), with the following capabilities:
 save and load multiple txt files containing parametric information
 select and export gas phase concentration, velocity, temperature and solid phase
loading data to .txt or .xls format
 plot all aforementioned variables dynamically during simulation as column

interior data
 plot all aforementioned variables (excluding solid phase loading) at the end of
simulation as breakthrough data
 speed control during dynamic plotting
61
12. Algorithm Specific to Nonisothermal Equations
The simulator would be using the FVM van Leer scheme. Boundary conditions
for non‐isothermal equations (29) and (30) are used to define values at the left and
right interfaces respectively.
For gas phase concentration:
ΔZyA 2yA
yA , yA yA0
ΔZ 2
For gas and solid phase temperature:
T T 4 π5 ΔZ
T ,
2 π4 2 T T
For interstitial gas velocity: 1
For corresponding outflow boundaries: yA yA , T T , Tw Tw
π5
is the equivalent Peclet number for T.
π4 T T
Ta 1 is one of the simplifying assumptions made. It is valid when the operating
temperature is near ambient temperature, or the ambient temperature is made to be
the same as the operating temperature. Only CT or g is allowed to change with
temperature while all other parameters, which should be functions of temperature, are
assumed to be temperature‐independent.
62
PART V: CONCLUSION
The results have substantiated conventional wisdom about the advantages that
FVM provide over FDM. FVM is superior in both accuracy and efficiency when there is a
sharp discontinuity. FVM also ensure mass balance robustly, regardless of the
parameters. On the other hand, FDM remains more efficient at handling smooth wave
fronts whereas in such cases, the computational overheads incurred by the more
complicated FVM codes are not utilized effectively. FDM’s simplicity in formulation can
also allow a novice programmer to pick up the method quickly.
Several FVM schemes were investigated. The Superbee scheme is the most
suitable if the sharp discontinuity persists throughout the entire simulation. Van Leer
and MC schemes are similar to one another and are more useful for general cases. Many
advance schemes may be more useful to the adsorption problem [26], although it may
be impractical to implement them as an individual effort.
The limitation of the MATLAB ODE solver is acknowledged but it must be
emphasized that the numerical experiments were designed to glimpse at the general
trends and not to quantify the results definitively. Other improvements to the numerical
experiments were also discussed.
Acknowledgment
The author would like to thank Professor Shamsuzzaman Farooq, mentor to this project,
for his patience and guidance, without which so much could not have been learnt in
such little time.
63
Notations and Abbreviations
CFD Computational Fluid Dynamics
CMS Carbon Molecular Sieve
FDM Finite Difference Method
FEM Finite Element Method
FVM Finite Volume Method
MEA Mono‐ethanolamine
PSA Pressure Swing Adsorption
SMB Simulated Moving Bed
TSA Thermal Swing Adsorption
VSA Vacuum Swing Adsorption
b, b0 Langmuir constant and Arrhenius parameter
Co Courant number
C, CT Gas phase concentration and total concentration
Cpg , Cps , Cpa Heat capacities of gas, solid and adsorbed phases
Dcol Column diameter
DL Longitudinal dispersion coefficient
dp Particle size
∆H Gibbs free energy for adsorption
hi , ho Inner and outer convective heat transfer coefficient
K Henry’s constant for Langmuir isotherm
Kw Wall conductive heat transfer coefficient
Kz Longitudinal conductive heat transfer coefficient
k Lumped parameter mass transfer coefficient
ka , kd Rate constant of adsorption and desorption
N Number of cells or amount of species
Pe Peclet number
P Pressure
q, qs , q Amount adsorbed, maximum capacity and equivalent amount adsorbed
R Molar gas constant
r Argument for delimiter functions (see section 5.4.4)
ri , ro Inner and outer radii of column
S Column cross‐sectional area
T, T , T Gas/solid phase, wall and ambient temperatures
u Interstitial velocity

Greek letters Subscripts
Bed voidage 0 Initial condition
,
g s Density of gas and solid phases A Component A
Fraction of occupied sites I Inert gas carrier
,Φ Arbitrary quantity i Grid cell i
, Κ Arbitrary coefficient L, l Left boundary and left interface
, See section 5.2.2 R, r Right boundary and right interface
See section 5.2.3 z Longitudinal direction
π1 to π8 See section 5.2.3
, See section 5.5.2 Superscripts
See section 12 n Time step n

Dimensionless quantities (Variables accented with bars are not listed here)
τ Time
xi Amount adsorbed
yi Gas phase concentration
64
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Department

Analytical solutions which work well with the aforementioned steady‐state

Zeolites are crystalline aluminosilicates whose pores have exact dimensions.

Activated alumina, or dehydrated alumina hydrate, has excellent water

11. Constant sorption properties No degradation or poisoning

13. Negligible conduction in column walls Valid for large diameter columns

14. Constant adsorbate molecular diffusivity Valid for isobaric and isothermal system;

Accumulation = Input – Output Source (4)

Accumulation ∆CA Volume of fluid in section ∆CA · ∆z · S ·

where L is the length of the vessel, CT is the overall fluid concentration and u is the feed

Φ·Κ · Source, Φ (37)

Volume integral of quantity at τ · S · ∆Z

The manner in which the slopes are represented differentiates various second‐

Superbee r max 0, min 1,2r , min 2, r (e)

If the coefficient represents velocity, the inequality precisely means that ∆ cannot be

Refining the grid excessively (∆Z 0) will reduce the upper limit of ∆ in (44),

Klinkenberg provided the analytical solution based on semi‐infinite medium,

Bed Length Feed Velocity Time Simulated

The second‐order and high resolution schemes have shown significant

The downwind differencing Lax‐Wendroff scheme has oscillation lagging the

L‐error 0.1 0 0.0067 0.0404 0.1247 0.2650 0.4405 0.3840 0.2378

L ‐error 0.1 0.0067 0.0404 0.1247 0.2650 0.4405 0.3840

max‐error 0.1 0.4405 0.04405

Bed Length Feed Velocity Time Simulated Peclet Number

100 1 50 10 to 105

(i) Range where (ii) Range where

Feed Peclet Lumped Parameter Mass Henry’s

100 1 1010 10 to 0.01 10

‐3 ‐2.5 ‐2 ‐1.5 ‐3 ‐2.5 ‐2 ‐1.5 ‐0.5 ‐1

‐3 ‐2.5 ‐2 ‐1.5 ‐0.5 ‐1

 plot all aforementioned variables dynamically during simulation as column

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