Introduction

Process Simulation
Classification of the models
 Black box – white box
 Black box – know nothing about process in
apparatus, only dependences between
inputs and outputs are established.
Practical realisation of Black box is the
neural network
 White box – process mechanism is well
<??> known and described by system of
equations
Classification of the models
 Deterministic – Stochastic
 Deterministic – for one given set of inputs
only one set of outputs is calculated with
probability equal 1.
 Stochastic – random phenomenon affects
on process course (e.g. weather), output
set is given as distribution of random
variables
Classification of the models
 Microscopic- macroscopic
 Microscopic – includes part of process or
apparatus
 Macroscopic – includes whole process or
apparatus
Elements of the model
1. Balance dependences
 Based upon basic nature laws
 of conservation of mass
 of conservation of energy
 of conservation of atoms number
 of conservation of electric charge, etc.
 Balance equation (for mass):
(overall and for specific component without reaction)
Input – Output = Accumulation
or (for specific component if chemical reactions presents)
Input – Output +Source = Accumulation
 Elements of the model
2. Constitutive equations
d 2x
Newton eq. – for viscous friction
dx
 m 2
 
dt dt

Fourier eq. – for heat conduction Q  

    TdS
t S

 Fick eq. – for mass diffusion 

t
 2
 D 2
x
Elements of the model
3. Phase equilibrium equations – important for
mass transfer
4. Physical properties equations – for
calculation parameters as functions of
temperature, pressure and concentrations.
5. Geometrical dependences – involve
influence of apparatus geometry on transfer
coefficients – convectional streams.
Structure of the simulation model
 Structure corresponds to type of model
equations
 Structure depends on:
 Type of object work:
 Continuous, steady running
 Periodic, unsteady running
 Distribution of parameters in space
 Equal in every point of apparatus – aggregated
parameters (butch reactor with ideal mixing)
 Parameters are space dependent– displaced parameters
 Structure of the model
Steady state Unsteady state
Aggregated Algebraic eq. Ordinary differential eq.
parameters

Displaced Differential eq. Partial differential eq.

parameters 1. Ordinary for 1- (with time derivative,
dimensional case usually parabolic)
2. Partial for 2&3-
dimensional case
(without time
derivative, usually
elliptic)
Process simulation
 the act of representing some aspects of
the industry process (in the real world)
by numbers or symbols (in the virtual
world) which may be manipulated to
facilitate their study.
Process simulation (steady state)
 Flowsheeting problem
 Specification (design) problem
 Optimization problem
 Synthesis problem

by Rafiqul Gani
Flowsheeting problem
 Given:
 All of the input information
 All of the operating condition
 All of the equipment parameters
 To calculate:
 All of the outputs INPUT FLOWSHEET PRODUCTS
SCHEME

OPERATING EQUIPMENT
CONDITIONS PARAMETERS
R.Gani
 Specyfication problem
INPUT FLOWSHEET PRODUCTS
SCHEME

OPERATING EQUIPMENT
 Given: CONDITIONS PARAMETERS

 Some input & some output information

 Some operating condition
 Some equipment parameters
 To calculate:
 Undefined inputs&outputs
 Undefined operating condition
 Undefined equipment parameters
 Specyfication problem

 NOTE: degree of freedom is the same as

in flowsheeting problem.
Given: feed composition and flowrates,
target product composition

Assume value to be guessed: Find: product flowrates, heating duties

D, Qr

Solve the flowsheeting

problem Adjust D, Qr

Is target product
composition satisfied
?

STOP
Process optimisation
 the act of finding the best solution
(minimize capital costs, energy...
maximize yield) to manage the
process (by changing some
parameters, not apparatus)
 Given: feed composition and flowrates,
target product composition

Assume value to be guessed:

D, Qr Find: product flowrate, heating duty

Solve the flowsheeting

problem Adjust D, Qr

Is target product
composition satisfied
AND =min.

STOP
Process synthesis/design problem
 the act of creation of a new process.
 Given:
 inputs (some feeding streams can be
added/changed latter)
 Outputs (some byproducts may be unknown)
 To find:
 Flowsheet (topology)
 equipment parameters
 operations conditions
Process synthesis/design problem

INPUT OUTPUT
flowsheet
undefined
 Given: feed composition and flowrates,
target product composition

Assume value to be guessed: Find: product flowrate, heating duty,

D, Qr, N, NF, R/D etc. column param. etc.

Adjust D, Qr
Solve the flowsheeting
As well as
problem
N, NF, R/D etc.

Is target product
composition satisfied
AND =min.

STOP
Process simulation - why?
 COSTS
 Material – easy to measure
 Time – could be estimated
 Risc – hard to measure and estimate
Software for process
simulation
 Universal software:
 Worksheets – Excel, Calc (Open Office)
 Mathematical software – MathCAD, Matlab
 Specialized software – process simulators.
Equipped with:
 Data base of apparatus models
 Data base of components and mixtures properties
 Solver engine
 User friendly interface
Software process simulators
(flawsheeting programs)
 Started in early 70’
 At the beginning dedicated to special
processes
 Progress toward universality
 Some actual process simulators:
1. ASPEN Tech /HYSYS
2. ChemCAD
3. PRO/II
4. ProSim
5. Design II for Windows
Chemical plant system
 The apparatus set connected with material
and energy streams.
 Most contemporary systems are complex, i.e.
consists of many apparatus and streams.
 Simulations can be use during:
 Investigation works – new technology
 Project step – new plants (technology exists),
 Runtime problem identification/solving – existing
systems (technology and plant exists)
Chemical plant system
 characteristic parameters can be
specified for every system separately
according to:
1. Material streams
2. Apparatus
Apparatus-streams separation
 Assumption:
 All processes (chemical reaction, heat
exchange etc.) taking places in the
apparatus and streams are in the chemical
and thermodynamical equilibrium state.
 Why separate?
 It’s make calculations easier
Streams parameters
 Flow rate (mass, volume, mol per time
unit)
 Composition (mass, volume, molar
fraction)
 Temperature
 Pressure
 Vapor fraction
 Enthalpy
Streams degrees of freedom

DFs=NC+2

e.g.: NC=2 -> DFs=4

Assumed: F1, F2, T, P
Calculated:
•enthalpy
•vapor fraction
 Apparatus parameters & DF
 Characteristics for each apparatus type.

E.g. heat exchanger :

 Heat exchange area, A [m2]
 Overall heat-transfer coefficient, U (k)
[Wm-2K-1]
 Log Mean Temperature Difference, LMTD
[K]
 degrees of freedom are unique to
Calculation subject
 Number of equations of mass and
energy balance for entire system
 Can be solved in two ways:
Types of balance calculation
 Overall balance (without use of
apparatus mathematical model)
 Detailed balance on the base of
apparatus model
Overall balance
 Apparatus is considered as a black box
 Needs more stream data
 User could not be informed about if the
process is physically possible to realize.
 Overall balance – Example
3

Countercurrent, tube-shell heat exchanger

Given three streams data: 1, 2, 3 hence
parameters of stream 4 can be easily
1 calculated from the balance equation.

4 m Ac pA  t 4  t3   m B c pB  t1  t 2 

DF=5
There is possibility that calculated temp. of stream 4 can be
higher then inlet temp. of heating medium (stream 1).
 Overall balance – Example
3, mA Given:
1. mA=10kg/s
2
2. mB=20kg/s
3. t1= 70°C
4. t2=40°C
5. t3=20°C
1, mB
cpA=cpB=idem
4 m Ac pA  t 4  t3   m B c pB  t1  t 2 
m B
t 4  t3   t1  t2 
m A
20
t 4  20   70  40  80C
10
Apparatus model involved
 Process is being described with use of
modeling equations (differential,
dimensionless etc.)
 Only physically acceptable processes taking
place
 Less stream data required (smaller DF
number)
 Heat exchange example: given data for two
streams, the others can be calculated from a
balance and heat exchange model equations
Loops and cut streams
 Loops occur when:
 some products are returned and mixed with input
streams
 when output stream heating (cooling) inputs
 some input (also internal) data are undefined
 To solve:
 one stream inside the loop has to be cut (tear stream)
 initial parameters of cut stream have to be defined
 Calculations have to be repeated until cut streams
parameters are converted.
Loops and cut streams
Simulation of system with heat
exchanger using MathCAD
 I.Problem definition
Simulate system consists of: Shell-tube heat exchanger, four
pipes and two valves on output pipes. Parameters of input
streams are given as well as pipes, heat exchanger geometry
and valves resistance coefficients. Component 1 and 2 are
water. Pipe flow is adiabatic.

Find such a valves resistance to satisfy condition: both streams

output pressures equal 1bar.
 II. Flawsheet

5
s6 s7

2
1 3 4

s1 s2 s3 s4 s5

s8
7
6

s9 s10
Numerical data:

Stream s1
Ps1 =200kPa, ts1 = 85°C, f1s1 = 10000kg/h

Stream s6
Ps6 =200kPa, ts6 = 20°C, f2s6 = 10000kg/h
Equipment parameters:
1. L1=7m d1=0,025m
2. L2=5m d2=0,16m, s=0,0016m, n=31...
3. L3=6m, d3=0,05m
4. 4=50
5. L5=7m d5=0,05m
6. L6=10m, d6=0,05m
7. 7=40
 III. Stream summary table
s1 s2 s3 s4 s5 s6 s7 s8 s9 s10

f1 f1s1 X X X X
f2 f2s6 X X X X
T Ts1 X X X X Ts6 X X X X
P Ps1 X x x X Ps6 X X X X

Uknown:Ts2, Ts3, Ts4, Ts5, Ts7, Ts8, Ts9, Ts10, Ps2, Ps3, Ps4, Ps5, Ps7, Ps8, Ps9,

Ps10, f1s2, f1s3, f1s4, f1s5, f2s7, f2s8, f2s9, f2s10

number of unknown variables: 26

WE NEED 26 INDEPENDENT EQUATIONS.
Equations from equipment information

T2  T1 f1s2= f1s1 f1s7= f1s6

T4  T3 f1s3= f1s2 f1s8= f1s7

T5  T4 f1s4= f1s3 f1s9= f1s8

T7  T6
f1s5= f1s4 f1s10= f1s9
T9  T8
14 equations. Still do define 26-
T10  T9 14=12 equations
Heat balance equations

T2

 m c dT Q
T p f 1s1 c pT  T2  T3   Q
T3
T8
f 2 s 6 c pS  T8  T7   Q
 m c dT  Q
T7
S p

New variable: Q
Still to define: 12+1-2=11 equations
 Heat exchange equations

Q  kFm Tm

Tm 
 Ts 5  Ts 6    Ts1  Ts10 
T  T 
ln s 5 s 6
 Ts1  Ts10 

New variables: k, Tm: number of equations to find 11+2-2=11

Heat exchange equations

1
k
1 s 1
 
 T  st  S

Two new variables: T and S

number of equations to find: 11+2-1=12
 Heat exchange equations

NuT T Nu S S D22  nd 22
T  S  d eq 
d2 d eq. D2  nd 2

Three new variables: NuT, NuS, deq,

number of equations to find: 12+3-3=12

 Heat exchange equations
0,023 ReT0,8 PrT0, 4  Re  10000

0,5 Re Pr d HEX  0,5Gz  Re  2300, Gz  5
 T T
l HEX
T T

 1/ 3
NuT    d2 
 1, 62
 Re T PrT

  1,62 GzT
1/ 3
 ReT  2300, Gz  5
 l 2 

  ln NuLT  ln NuTuT 
exp ln Nu LT   ln Re LT  ln ReT    2300  ReT  10000
  ln Re LT  ln ReTuT 

wd 2  4 f 1s1
ReT  
 T d 2 T
 Heat exchange equations
0,023 Re 0S,8 PrS0, 4  Re  10000

0,5 Re Pr d HEX  0,5Gz  Re  2300, Gz  5
 S T
l HEX
S S

 1/ 3
NuS    d HEX 
1,62 Re S PrS l   1,62Gz1S/ 3  Re S  2300, Gz  5
  HEX 

  ln NuLS  ln NuTuS 
exp ln Nu LS   ln Re LS  ln Re S    2300  Re S  10000
  ln Re LS  ln ReTuS 

wd eq.  f 2 s 6 d eq.
Re S  
 S
FCSA S

Two new variables ReT and ReS,

number of equations to find: 12+2-4=10

 Pressure drop

Ps1-Ps2=P1 Ps6-Ps7=P5
Ps2-Ps3=P2T Ps7-Ps8=P2S
Ps3-Ps4=P3 Ps8-Ps9=P6
Ps4-Ps5=P4 Ps9-Ps10=P7

Eight new variables: P1, P2T, P3, P4,

P5, P2S, P6, P7, number of equations to find:
10+8-8=10
 Pressure drop
w2  l 8 ff112ss11 ll
16
2
P1     2 4 4
2 d1 dd  dd 1

1
 64
 Re , Re  2300
 1
 0,3164 4 f 1s1
1   0, 25 ,2300  Re  105 Re1 
 Re d
 0,221
0 ,0032 
 Re 0, 237

Two new variables Re1 and 1,

number of equations to find: 10+2-3=9
 Pressure drop
2
w l
2 8 f 1
2
16 f 1 l l
P2T    2 2s14 4 HEX
2 d 2T nnd d indHEXd2inT
2

 64
 Re , Re  2300

 0,3164
2T   0, 25 ,2300  Re  105
 Re
 0,221
0 ,0032 
 Re 0, 237 2T

One new variables and 2T,

number of equations to find: 9+1-3=7
 Pressure drop
22
w2  l 168ff11s1 l
P3     2 44
2 d3 dd  d 3
3

 64
 Re , Re  2300

 0,3164 4 f 1s1
3   0, 25 ,2300  Re  105 Re3 
 Re d 3
 0,221
0 , 0032 
 Re 0, 237 3

Two new variables Re3 and 3,

number of equations to find: 7+2-3=6
Pressure drop

2
w2  168 f 12s1
P4     2 4 4
2 4 dd  44

Number of equations to find: 6-1=5

 Pressure drop
w2  l 168 ff 22s22 l
2
P5     2 44
2 d5 dd  d 5

 64
 Re , Re  2300

 0,3164 4 f 2s 2
5   0, 25 ,2300  Re  105
 Re Re5 
 0,221 d 5
0 ,0032 
 Re 0, 237 5

Two new variables Re5 and 5,

number of equations to find: 6+2-3=4

 Pressure drop
22
w  l2
2 f 2
16 f 2 s 2 ll2
P2 S    
2 d eq. FFCSA
 2 d .
2S CSA d eqeq . 2 S
2s

 64
 Re , Re  2300

 0,3164
2 S   0, 25 ,2300  Re  105
 Re
 0,221
0 , 0032 
 Re0, 237 2S

One new variables and 2S,

number of equations to find: 4+1-3=2
 Pressure drop
2
w2  l 168 ff 22s 22 ll
P6   
  4
2 d6  2 dd4  dd 66
 64
 Re , Re  2300

 0,3164 4 f 2s 2
6   0, 25 ,2300  Re  105 Re 6 
 Re d 5
 0,221
0 , 0032 
 Re 0, 237 5

Two new variables Re6 and 6,

number of equations to find: 2+2-3=1

Pressure drop

22
w2  168 ff 22s 2
P7     2 44
2 7 dd  77

Number of equations to find: 1-1=0 !!!!!!!!!!!!!!

 Agents parameters

Temperatures are not constant

Liquid properties are functions of temperature

•Density 
•Viscosity 
•Thermal conductivity 
•Specyfic heat cp
•Prandtl number Pr
Agents parameters
Data are usually published in the tables
t    cp Pr
0,00 999,80 17,89 0,551 4237 13,76
10,00 999,60 13,04 0,575 4212 9,55
20,00 998,20 10,00 0,599 4203 7,02
30,00 995,60 8,014 0,618 4199 5,45
40,00 992,20 6,531 0,634 4199 4,33
50,00 988,00 5,495 0,648 4199 3,56
60,00 983,20 4,709 0,659 4203 3,00
70,00 977,70 4,059 0,668 4211 2,56
80,00 971,80 3,559 0,675 4216 2,22
90,00 965,30 3,147 0,68 4224 1,95
100,00 958,30 2,822 0,683 4229 1,75
 Agents parameters
Data in tables are difficult to use

Solution:

Approximate discrete data by the continuous functions.

Approximation
 Approximating function
 Polynomial
 Approximation target: find optimal
parameters of approximating function
 Approximation type
 Mean-square – sum of square of
differences between discrete (from tables)
and calculated values is minimum.
Polynomial approximation
y = 1,540E-05x3 - 5,895E-03x2 + 2,041E-02x +
1010
9,999E+02
1000
990
 [kg/m ]
3

980
970
960
950
0 20 40 60 80 100
t [°C]
The end as of yet.