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Dr. M.

Chidambaram
Professor
Indian Institute of Technology Madras
chidam@iitm.ac.in
AN OVERVIEW OF
PROCESS MODELING
& SIMULATION
Mathematical description of process
Modeling Engg discipline knowledge
+ Mathematics
Discipline insight must both precede &
follow math. Modeling
Models can lead to: new expts
new concepts
new mathematical
techniques
Models may lead to:
expected prediction
un expected prediction
even to non sense
Requires that certain characteristics of the
system be represented by model
Correct response direction of outputs as inputs
change
Model has a specific region of applicability.
Modeling is a process of continuous
development
Start of with simplest conceptual representations
Build in more and more complexities as the
model develops

Models can help direct further experiments
& in depth investigation
Modeling is an art important learning
process
Modeling is far more than simply the
generation of the set of equations

Real world
Problem
Mathematical
Solution
Mathematical
Problem

Interpretation


Models can cause us to think about our system
& force us to consider key issues
Think of possible ways of solving the model
eqn. - analytical , numerical or simulation
Try to get analytical form
Reasonable change in assumptions
Make analytical solution possible
Investigate the possibility
If new methods required , try to develop the
method

SENSITIVITY ANALYSIS
Determined by making changes in
parameters of interest and noting their
influences on each variable
Provides guides as to how accurately a
parameter needs to be determined
If the process is not sensitive to a parameter-
model to be simplified
Best experimental conditions for estimating
model parameter
Requires:
Confirming logic, assumptions & model
behavior
Comparison with historical i/o data
Or data literature
Comparison with pilot plant performance
Data used in formulating the model
(parameter estimation) should not be used to
validate it
MODEL VALIDATION

Models invariably require parameter estimation within
the models such as reaction rate constants, heat
transfer and mass transfer coefficients
Over simplified model may not represent reality
Over ambitious model- difficult to solve ,
requires many parameters
Model may be good, adequate similar to reality for
one purpose not for another
Sticking to one model may prevent insight
Empirical model (for complex system)
Not relying on knowledge of basic principles
Essentially (curve) fitting equation with
experimental data
Black box model
Easy to develop
Extrapolation - ???
Application to other operating point - ???
Time series models : AR, MA, ARMA, ARMAX
NARX, NARMAX-models
Solution methodology
Evaluation of system behavior for different operation
conditions
Analytical solution for linear model equations
Perturbation techniques
Numerical solution
Continuous modeling programs:CSMP,MATLAB,SCILAB
Discrete-event simulation techniques:
GPSS,GASP,SIMSCRIPT
Developing competency in modeling:
Sound understanding of fundamentals
Computational skills: Usage of standard subroutines or
software packages
Analysis of Deactivation Disguised
Kinetics in Transport Reactors
a f B
dy
df
2
1
=
a B
dy
da
3
=
by given B system and
fa B
dy
df
1
=
system A given by
fa B B
dy
da
) (
3 1
+ =
namely s conversion identical give both will ,
1 3 3 1 3
[1 exp( ]/[ (1 exp( ))] X B B y B B B y = +

a f B
dy
df
N
1
=
m N
a f B
dy
da
1
3
=
by given II system the and
a f b
dy
df
n
1
=
m n
a f b
dy
da
1
3
=
when s conversion identical give
N m q n + = ) 2 /(
1 ) 2 /( ) 1 (
1
+ = N m m q n
1 1
B b =
) 2 /(
1 3 3
+ = m q B B b
zero to equal not q and N N q where 1
1
+ =
0
3
> b
1
2
( 1, 1 1.5)
and m
N N and m
=
= = =
Periodic inlet concentration function,
-------steady state, __________periodic
Opposing trends shown by
deactivation disguised kinetic models
under periodic operation.
Increasing trend for system I and
resonance behavior for system II
Increasing trend for both systems I & II
but at different conversion levels under
periodic operation
Catalyst Mixing in Bubble
Column Slurry Reactors
0
1
2
2
=
|
|
.
|

\
|
c
c
c
c
+
c
c
+
c
c
y
C
y
y y Z
C
a
Z
C
b
0
0
=
c
c
y
C
0
1
=
c
c
y
C
0 , = C Z
2 /
1
0
1
0
C dZ dy Cy =
} }

=
e =
0
) ( ) ( ) , (
n
n n n
y G Z F y Z C
|
2
2
2
1 1
n
n
n
n
n
n
n
y
G
y
y y G Z
F
F
a
Z
F
F
b
=
|
|
.
|

\
|
c
c
c
c
=
c
c
+
c
c
t cons separation the is where
n
tan |
0
2
2
2
= +
n
n
n n
F
dZ
dF
a
dZ
F d
b
|
is solution The
0
1
2
= +
|
|
.
|

\
|
n
n
n
G
dy
dG
y
dy
d
y
|
) exp( ) exp(
2 1
Z h Z q F
n n n
+ =

=
=
0
0
) ( ) exp( ) , (
n
n n n
y J Z h E y Z C |
) ( ) exp( ) exp(
0
1
0 0
y J Z h E Z h E
n n n
| + =

)] exp( 1 /[
0 0 0
h h C E =
dy y y dy y J y y C E
n n n
J
) ( / ) ( ) , 0 (
2
0
1
0
0
1
0
| |
} }
=
2 / ) , 0 (
0
1
0
E dy y y C =
}
)] exp( 1 /[ 5 . 0
z z
Pe Pe C =
) ( ) , 0 (
0
y J E E y C
n o n
|

+ =
Comparison of dispersion model with the experimental
data obtained by Pandit and Joshi
Modelling of (FAST Breeder)
Nuclear Reactor
) 1 ( ) 2 (
) 1 ( ) 2 ( ) 1 ( ) (
2
1 2 1
+
+ =
k u
k u k y k y k y
|
| o o
Response at operating point I. 1: Plant data 2: Model
(eq1), 3: Model (eq 1 with the parameters meant for
operating point II)
Response at operating point II. 1: Plant data
2: Model (eq1), 3: Model (eq 1 with the
parameters meant for operating point I)
Deviation in control rod
position (mm)
Model parameter for eq.1
) 2 ( ) 2 ( )] 1 ( [
) 1 ( )] 1 ( [ ) 2 ( ) 1 ( ) (
22 20
11 10 2 1
+ +
+ + =
k u k y
k u k y k y k y k y
| |
| | o o
Bilinear model response at operating
point I
Parameters for the bilinear
model (eq.2)
Hammerstein and Wiener Models
Wiener Hammerstein Models
Nonlinear Hammerstein Controller
Design
Nonlinear Wiener Controller Design
Control of a pH process

The model equations that represent the pH process (McAvoy,1972):

V dx
a
/ dt = F
a
c
a
(F
a
+ F
b
) x
a
(1)

V dx
b
/ dt = F
b
c
b
(F
a
+ F
b
) x
b
(2)


x
b
- [x
a
/ (1 + 10
pKa pH
)] + 10
pH
10
pH pKw
= 0 (3)


c
a
, c
b
concentration of acid and base respectively

x
a
, x
b
state variable concentrations of acid and base respectively

F
a
, F
b
flow rate of acid and base respectively

pK
a
, pK
w
dissociation constants of acid ( 1.83 x 10
-5
) and
water ( 1 x 10
-14
) respectively.

0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45
2
4
6
8
10
12
14
base flow rate (lit/min)
p
H

3
1
2
Figure 8 Shift of titration curve of weak acid strong base system
for
50% change in the acid concentration.
1: Actual system with C
a
= 0.1 mol/l
2: System with C
a
= 0.15 mol/l
3: System with C
a
= 0.05 mol/l

LDE (unity gain subsystem) based on the average value of
the time constant. (
ave
= 11.28 min)

PI controller designed using pole-placement technique with
= 0.707 and settling time, t
s
/
ave
= 2.5.

PI settings are K
C
=2.098,
I
=6.45 min.

Nonlinear pole placement controller handles gain
variations alone.

To handle variations of with pH controller redesigned by
the method of inequalities
pH range A
0
A
1
A
2
A
3

pH < 6.25 9.61 x 10
-3
-1.42 x 10
-1
8.05 x 10
-1
3.05 x 10
0

6.25 pH <7.33 8.56 x 10
1
-2.51 x 10
3
2.45 x 10
4
-7.98 x 10
4

7.33 pH 9.26 1.87 x 10
5
-5.61 x 10
5
5.6 x 10
7
-1.86 x 10
8

9.26< pH 10.7 1.2 x 10
4
-3.64 x 10
5
3.66 x 10
6
-1.22 x 10
7

10.7< pH 12.08 1.09 x 10
0
-3.61 x 10
2
3.99 x 10
2
-1.45 x 10
3

pH > 12.08 3.12 x 10
-4
-2.24 x 10
-2
5.48 x 10
-1
8.20 x 10
0

Table 1 Values of coefficients of the equation pH = A
0
u
3
+
A
1
u
2
+ A
2
u + A
3
for CH
3
COOH and NaOH system where u
is the base flow rate (lit/min).

Zone Nominal operating
point

up

(min)

down

(min)

ave
(min)
1-(pH: 4 6)
5 16.6 20.8 18.7
2- (pH: 6 8)
7 10.0 10.0 10.0
3(pH: 8 10)
9 5.5 7.2 6.3
4(pH: 10 12)
11 7.4 12.75 10.12
Table 2 Time constant of the linear dynamic element
for various operating points

Zone K
p
(pH l
-1
min
-1
)
p
(min) K
c
( l min pH
-1
)
I
(min)
1 (pH: 4 6) 16 18.7 0.1544 9.5231
2 (pH: 6 8) 692 10.0 2.71 x 10
-3
5.93
3 (pH: 8 10) 6342 6.30 2.33 x 10
-4
4.425
4 (pH: 10 12) 244 10.125 8.195 x 10
-3
5.98
Table 3. Linear model and PI controller parameters in various zones.
(Time delay = 2.25 min)
Two stage implementation
The NL inverse usually an odd order piecewise continuous
polynomial odd order ensures atleast one real root.

Third order polynomial used.
More than one real root the one closest to the operating
point chosen.

First stage from the measured and setpoint pH values , the
nonlinear gain equation solved for its real root.(NL
-1
).

Second stage difference in these values fed to the
controller u.

Since NL and NL
-1
cancel out the PI controller designed based
on the unity gain first order system (LD) with time delay
pH
Amplifier
Base
Tank
Acid
Tank2
Acid
Tank1
Effluent
Pump
Pump
Pump
Pump
Amplifier
Computer/
controller
pH
sensor
+/- 50 mv
+/- 10 v
4-20mA

0 500 1000 1500 2000 2500 3000
3
4
5
6
7
8
9
10
time (sec)
p
H


0 500 1000 1500 2000 2500 3000 3500 4000 4500 5000
5
5.5
6
6.5
7
7.5
8
8.5
9
9.5
time (sec)
p
H

Figure 2: Experimental results of closed loop response for 50 % increase in feed
(acid) flow rate at pH 9 using (i) Linear PI controller (ii) Nonlinear PI controller
(i)
(ii)

0 500 1000 1500 2000 2500 3000 3500 4000 4500 5000
8
10
12
14
16
18
20
time (sec)
b
a
s
e

f
l
o
w

r
a
t
e

(
l
i
t
/
h
r
)


0 500 1000 1500 2000 2500 3000
8.5
9
9.5
10
10.5
11
11.5
12
time (sec)
b
a
s
e

f
l
o
w

r
a
t
e

(
l
i
t
/
h
r
)

Figure 3 Experimental results of manipulated variable response for 50 %
increase in feed flow rate at pH 9 using (i) Linear PI controller (ii) Nonlinear PI
(i) (ii)
References
1. J.N.Kapur, Mathematical Modeling, Wiley,New York,1988.
2. K.Hanos and I.Cameron, Process Modeling and Model
Analysis, Academis Press, New York, 2001.
3. M.Chidambaram, Computer Control of Processes, Narosa
Pub., New Delhi, 2002. (Chapters 12 &13)
4. B.W.Bequette, Processs Dynamics , Modeling analysis and
simulation, Prentice Hall, New Jersey,1998.
5. W.F.Ramirez, Chemical Process Simulation, Academic
Press, 2002.
Additional references
M .Chidambaram
Catalyst mixing in BCSRs,
Can J. Chem. Eng., 87, 503-506, 1989.
S.Sivakumar, M.Chidambaram & H.S.Shankar
Analysis of Deactivation disguised kinetics in transport
reactors by periodic operation
Can. J. Chem. Eng, 66, 505-508, 1988.
D.Swati, V.S.R.Rao, R.Pickhardt & M.Chidambaram
Nonlinear PI Controller for time delayed pH
system
Indian Chemical Engineer, 50, 93-105,2008

INPUT

SYSTEM OUTPUT
INPUT

SYSTEM OUTPUT
?

INPUT

SYSTEM OUTPUT


?
ANALYSIS PROBLEM
SYNTHESIS PROBLEM(DESIGN)
CONVERT INTO ANALYSIS PROBLEM
INPUT
?

SYSTEM OUTPUT


COMPENSATION PROBLEM
CONVERT INTO ANALYSIS PROBLEM
TO BE A GOOD ANALYST
Model Classification
Type of Model Criterion of classification
Mechanistic Based on mechanism/underlying phenomena
Empirical Based on input-output data, trials or experiments
Stochastic Contains model elements that are probabilistic
nature
Deterministic Based on cause-effect analysis
Lumped parameter Dependent variables not function of spacial
position
Distributed
parameter
Dependent variables are a function of spacial
position
Linear Super position principle applies
Nonlinear Super position principle does not apply
Continuous Dependent variables defined over continuous
space time
Discrete Only defined for discrete values of time / or space
Hybrid Containing continuous and discrete behavior
Model equation forms
Type of model Equation types
Steady- state Dynamic
Problem problem
Deterministic Non linear algebraic ODEs/PDEs
Stochastic Algebraic/ difference
equations
Lumped parameter Algebraic equations ODEs
Distributed parameter EPDEs PPDEs
Linear Linear algebraic
equations
Linear ODEs
Nonlinear Nonlinear algebraic
equations
Nonlinear ODEs

Continuous Algebraic equations ODEs
Discrete Difference equations Difference equations
MODEL EQUATIONS
CONVERSION OF MASS /ENERYAND(OR) MOMENTUM
(BALANCE EQUTIONS)
LEADS TO


LINEAR
NONLINEAR
SYSTEM OF
ALGEBRAIC EQUTIONS
LINEAR ODES

IVP
BVP
CONSTANT
COEFFICIENTS
VARIABLE
COEFFICIENTS
CONSTANT
COEFFICIENTS
VARIABLE
COEFFICIENTS
NONLINEAR ODEs

IVP
BVP
PDE
HYPERBOLIC EQUATIONS
PARABOLIC EQUATIONS
ELLIPTIC EQUATIONS
L/NL
COMBINATIONS OF ABOVE
LINEAR ALGEBRAIC EQUTIONS
DIRECT METHOD (GAUSSIAN ELIMINATION METHOD)


ITERATIVE METHODS
JACOBI METHOD
GAUSS SEIDEL
METHOD
CHEMICAL ENGINEERING SYSTEMS
STAGED OPERATIONS
TRIDIAGONAL SYSTEM OF EQUATIONS
THOMAS ALGORITHM(LU)

NONLINEAR ALGEBRAIC EQUATIONS
Scalar equation: f(x)=0
(i) Newton- Raphson method
(ii) Use of x = g(x) form
Stopping conditions

Method of parameter differentiation
Converting into a IVP ODE + Numerical solution


Simultaneous equations: F(x)=0
(i) Newton-Raphson method
(ii) M.P.D
(iii) Brown method

IVP ODE (L-VC,NL)
(i) Euler method
(ii) Runga-Kutta method (IInd,IVth)
(iii) R-K-Gill method

BVP ODE (L-VC)

Each ODE Two IVP ODES



BVP ODE(NL)
Shooting method
Finite difference Scheme method
Collocation method (polynomial
approximation)

Neural Network
First Principles Model
X
p
y
Fig Serial structure of a grey box model
with neural net work
Neural Network
Approximate Model
x
y
+
+
Fig Parallel structure of a grey-box
model with neural network