MODELING AND SIMULATION OF CSTR

using
“POLYMATH (Version 3.0.1)”

Prepared by : Ranparia Hitesh M.

Guided By : Parsana Vyomesh M.
 INTRODUCTION
What is a MODEL ?
• A set of mathematical equations that allows us to
predict the behavior of chemical process.
• CLASSIFICATION OF MODEL
►Linear / Non linear
►Steady state / Dynamic behavior
► Lumped parameter / Distributed parameter
► Discrete/Continuous
► Deterministic/Stochastic
 MODELING
• The activities leading to the construction of the
model will be referred to as modeling.
• Modeling involves:-
 Mass balance
 Component balance
 Energy balance
• For the design of controllers for chemical process,
modeling is a very critical step.
• It gives simple description of how the process reacts
to various inputs.
• It is an abstraction which helps to avoid repetitive
experimentation and observations.
• Much cheaper, safer and faster.
 SIMULATION
• A simulation is a mathematical model of the
process which attempts to predict how the
process would behave if it was constructed.
• It predicts:
 the flow rate, composition, temp., pressure
of the products.
 how much raw material is being used.
 how much energy is being consumed.
 USE OF MATHMATICAL MODEL
RESEARCH AND DEVELOPMENT :-
 Determining chemical kinetic mechanisms and parameters from laboratory or pilot-
plant reaction data.
 Exploring the effects of different operating conditions for optimization and control
studies
 Aiding in scale-up calculations.

 DESIGN:-
 Exploring the sizing and arrangement of processing equipment for dynamic
performance.
 Studying the interactions of various parts of the process, particularly when material
recycle or heat integration is used.
 Evaluating alternative process and control structures and strategies.
 Simulating start-up, shutdown, and emergency situations and procedures.
 PLANT OPERATION:-
 Troubleshooting control and processing problems.
 Aiding in start-up and operator training.
 Studying the effects of and the requirements for expansion projects.
 Optimizing plan operation.
 It is usually much cheaper, safer, and faster to conduct the kinds of studies listed
above on a mathematical model than experimentally on an operating unit. This is not
to say that plant tests are not needed
“CONTINUOUS STIRRED TANK REACTOR”
MODEL

 Dynamic behavior
 Lumped parameter
 Non isothermal
 Assume:-
A simple first order ,irreversible, exothermic
reaction A B takes place in the reactor, which
is turn cooled by a coolant that flows through a
cooling jacket around the reactor.
 Fi, CAi, Level
Ti Controller
V , CA ,T FJ, TJ

FJ, TJi
F, CA, T
Tj , Vj

Temp.
Controller
CONTINUOUS STIRRED TANK REACTOR (non isothermal)
 ASSUMPTION
1.First order irreversible exothermic reaction.

2.Liquid density is constant, ρi = ρ

3.Negligible heat losses

4.The volume of water in the jacket VJ is constant

5.Temperature everywhere in the jacket is TJ

6.Overall heat transfer coefficient U is constant

7. Fluid specific heat capacities are constant

 THE MASS BALANCE
Rate of mass Rate of mass = Rate of change of
fow in flow out mass within system
Fi*ρi - F*ρ = d(ρ*V) / dt
but , ρi = ρ
Fi - F = dV/dt - - - - - 1
THE COMPONENT BALANCE
Rate of flow of Rate of flow of Rate of disappearance = Rate of change of ‘A’
‘A’ in ‘A’ out of ‘A’ due to reaction inside the tank

CAi*Fi - CA*F - r*V = d(CA*V) / dt

Assuming a constant amount of material in the reactor , we find that

Fi*ρi = F*ρ ,but ρi = ρ

Fi = F & V is constant & k = k0*e(-E / R*T)

F*(CAi – CA) / V – k0*e(-E / R*T)*CA = d(CA) / dt - - - - - 22

 REACTOR ENERGY BALANCE
Rate of flow Rate of flow Rate at which energy Heat transfer = Rate of change of

of energy of energy is generated due to rate liquid energy

into out of chemical reaction
CSTR CSTR
[Fi*ρi*Cpi*(Ti – Tref)] –[ F*ρ*Cp*(T - Tref)]+[-k*CA*V*(∆H)]-Q = d(ρ*Cp*V* T)/dt
The heat transfer between the process at temperature T and the
cooling water at temperature Tj is described by
an overall heat transfer coefficient.
Q = U*AH*(T – Tj) - - - - - i
Now, Fi =F & ρi = ρ & Cp ,V = constant
[F*(Ti – T) / V] + [∆H*k0*e(-E / R*T)*CA/ρ*Cp] –[ Q/ρ*Cp*V] =d(T) / dt - - 3

Same for JACKETED energy balance

Fj*(Tji – Tj) / V + U*AH*(T – Tj) / ρj*Cj*Vj =d(Tj) / dt - - - 4
 A proportional level controller is assumed to change the outflow
as the volume in the tank rises or falls: the higher the volume,
the larger the outflow. The outflow is shut off completely when
the volume drops to a minimum value Vmin.
F=Kv*(V-Vmin) ---- ii
A second controller manipulates the flow rate of cooling water
to the jacket, Fj , in direct proportion to the temperature in the reactor.
F =F
Steadystate values:
j j
 - K c
*(T set
-T) ---- iiiInitial Values:
F = 40 ft3/h V0 = 48 ft3
CAi = 0.5 lb*mol A/ft3 CA0 = 0.245 lb*mol A/ft3
Fj =49.9 ft3/h T0 = 600 ºR
DATA:- Ti =530 ºR Tj0 = 594.59 ºR
Parameter values:
Vj = 3.85 ft3 k0 = 7.08 * 1010 h-1
E = 30000 Btu/lb*mol R = 1.99 Btu/lb*mol*ºR
U = 150 Btu/h*ft2*ºR AH = 250 ft2
Tji = 530 ºR ∆H = -30000 Btu/lb*mo
Cp = 0.75 Btu/lbm*ºR Cj = 1.0 Btu/lbm*ºR
ρ = 50 lbm/ft3 ρj = 62.3 lbm/ft3
k = 4 (ft3/h)/ ºR Tset = 600 ºR
 By equations 1to4 and i to iii
“PROGRAMING OF CSTR”
POLYMATH (VER. -3.01)
%Disturbance is step change in CA at time zero from 0.5 to 0.55%
d(V)/d(t)=40-F
d(C)/d(t)=(F*(0.55-C))/V-k*C
d(T)/d(t)=(F*(530-T))/V+(30000*k*C)/37.5-Q/37.5/V
d(Tj)/d(t)=(Fj*(530-Tj))/3.85+Q/240
F=40-10*(48-V)
k=7.08*10^10*exp(-30000/1.99/T)
Fj=49.9-4*(600-T)
Q=150*250*(T-Tj)
t(0)=0,V(0)=48,C(0)=0.245,T(0)=600,Tj(0)= 594.59
t(f)= 6
 t V C T Tj F Fj Q

0
0.15
48
48
0.245
0.250
600.000
600.197
594.590
594.775
40.00
40.00
49.900
50.687
202875.00
203297.48
R
0.3
0.45
48
48
0.254
0.256
600.699
601.249
594.957
595.312
40.00
40.00
52.695
54.898
215309.24
222662.46
E
0.6
0.75
48
48
0.257
0.258
601.756
602.134
595.517
595.765
40.00
40.00
56.926
58.437
233972.47
238859.74 S
U
0.9 48 0.257 602.392 595.855 40.00 59.467 245122.52
1.05 48 0.257 602.523 595.962 40.00 59.993 246033.87
1.2 48 0.256 602.575 595.957 40.00 60.200 248157.91
1.35
1.5
48
48
0.256
0.256
602.564
602.532
595.981
595.940
40.00
40.00
60.156
60.026
246864.43
247173.40
L
1.65
1.8
48
48
0.256
0.256
602.486
602.450
595.938
595.901
40.00
40.00
59.845
59.701
245552.23
245581.50 T
S
1.95 48 0.256 602.420 595.902 40.00 59.581 244446.69
2.1 48 0.256 602.404 595.880 40.00 59.517 244671.09
 t V C T Tj F Fj Q

2.25 48 0.256 602.394 595.886 40.00 59.477 244053.25

2.4 48 0.256 602.393 595.875 40.00 59.472 244418.25

2.55 48 0.256 602.394 595.884 40.00 59.474 244099.96

2.7 48 0.256 602.398 595.879 40.00 59.490 244458.74

2.85 48 0.256 602.400 595.887 40.00 59.501 244261.51

3 48 0.256 602.404 595.883 40.00 59.515 244537.67

3.15 48 0.256 602.405 595.888 40.00 59.521 244380.66

3.3 48 0.256 602.407 595.885 40.00 59.528 244569.34

3.45 48 0.256 602.407 595.889 40.00 59.528 244434.21

3.6 48 0.256 602.408 595.886 40.00 59.530 244560.25

3.75 48 0.256 602.407 595.888 40.00 59.528 244449.20

3.9 48 0.256 602.407 595.886 40.00 59.528 244537.41

4.05 48 0.256 602.407 595.888 40.00 59.526 244452.10

 Temp. V/S Time
603.000
602.500
602.000
601.500
T 601.000
600.500
600.000
599.500
0 2 4 6 8
Time

Temp. V/S Time

596.500
596.000
595.500
Tj

595.000
594.500
0 2 4 6 8
Time
 Flow rate V/S Time

50.00
40.00
30.00

F
20.00
10.00
0.00
0 2 4 6 8
Tim e

Flow rate V/S Time

80.000
60.000
Fj

40.000
20.000
0.000
0 2 4 6 8
Tim e
 Heat transfer rate
Heat V/S V/S Time
Time

300000.00
250000.00
200000.00
150000.00
Q

100000.00
50000.00
0.00
0 2 4 6 8
Tim e
Now for : +20%ΔCA0, KC=2.5

0.27
0.26
Conc.(C)

0.25
0.24
0.23
0.22
0 2 4 6 8
Time
 60
50
40

Vol.(V)
30
20
10
0
0 2 4 6 8
Time

616
614
612
Te m p(T)

610
608
606
604
602
600
598
0 2 4 6 8
Tim e
 606
604

Te m p(Tj)
602
600
598
596
594
0 2 4 6 8
Tim e

50
40
Flow rate(F)

30
20
10
0
0 2 4 6 8
Time
 100
80

Flow rate (Fj)

60
40
20
0
0 2 4 6 8
Time

500000

400000
He at(Q)

300000

200000
100000

0
0 2 4 6 8
Tim e
Now for:- +20%ΔF0, Kc=4

0.28
0.275
0.27
Conc.(C)

0.265
0.26
0.255
0.25
0.245
0.24
0 2 4 6 8
Time
 49
48.8
48.6

Vol.(V)
48.4
48.2
48
47.8
0 2 4 6 8
Tim e

605
604
Temp.(T)

603
602
601
600
599
0 2 4 6 8
Time
 597
596.5

Tem p.(Tj)
596
595.5
595
594.5
594
0 2 4 6 8
Tim e

60
50
Flow rate(F)

40
30
20
10
0
0 2 4 6 8
Time
 70
60
50

Flow rate (Fj)

40
30
20
10
0
0 2 4 6 8
Tim e

300000
250000
200000
Heat(Q)

150000
100000
50000
0
0 2 4 6 8
Tim e
 REFERENCES

1. “Continuous stirred tank reactor models”

Dr. M.J.Willis
Dept. of chemical & Process engineering,
University of Newcastle.
2. “Process Modeling, Simulation & Control for chemical
engineers.”
William L. Luyben. (second edition).
3. “Chemical process control”
George Stephanopoulos.
4. “Process dynamics Modeling, Analysis, and simulation”
B. Wayne Bequette.