CHBE306 LECTURE IV

MATHEMATICAL MODELING OF
CHEMICAL PROCESS

Professor Dae Ryook Yang

Fall 2016
Dept. of Chemical and Biological Engineering
Korea University

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 Road Map of the Lecture IV
Basics of Process Modeling

+- Controller Actuator PROCESS

Lectures IV to VII

Sensor

Mathematical Modeling
Steady-state model vs. Dynamic model
Degree of freedom analysis
Models of representative processes, etc.
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 THE RATIONALE FOR MATHEMATICAL
MODELING
Where to use
To improve understanding of the process
To train plant operating personnel
To design the control strategy for a new process
To select the controller setting
To design the control law
To optimize process operating conditions

A Classification of Models
Theoretical models (based on physicochemical law)
Empirical models (based on process data analysis)
Semi-empirical models (combined approach)

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 DYNAMIC VERSUS STEADY-STATE MODEL
Dynamic model
Describes time behavior of a process
Changes in input, disturbance, parameters, initial condition, etc.
Described by a set of differential equations
: ordinary (ODE), partial (PDE), differential-algebraic(DAE)
Initial Condition, x(0)
Input, u(t) Dynamic Model Output, y(t)
(ODE, PDE)
Parameter, p(t)

Steady-state model
Steady state: No further changes in all variables
No dependency in time: No transient behavior
Can be obtained by setting the time derivative term zero

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 MODELING PRINCIPLES
Conservation law
Within a defined system boundary (control volume)
rate of rate of rate of
accumulation input output

rate of rate of

generation disappreance
Mass balance (overall, components)
Energy balance
Momentum or force balance
Algebraic equations: relationships between
variables and parameters

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 MODELING APPROACHES
Theoretical Model
Follow conservation laws
Based on physicochemical
laws
Variables and parameters
have physical meaning
Difficult to develop
Can become quite complex
Extrapolation is valid unless
the physicochemical laws are
invalid
Used for optimization and
rigorous prediction of the
process behavior
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Empirical model
Based on the operation data
Parameters may not have
physical meaning
Easy to develop
Usually quite simple
Requires well designed
experimental data
The behavior is correct only
around the experimental
condition
Extrapolation is usually
invalid
Used for control design and
simplified prediction model
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 DEGREE OF FREEDOM (DOF) ANALYSIS
DOF
Number of variables that can be specified independently
NF = NV - NE
NF : Degree of freedom (no. of independent variables)
NV : Number of variables
NE : Number of equations (no. of dependent variables)
Assume no equation can be obtained by a combination of other
equations
Solution depending on DOF
If NF = 0, the system is exactly determined. Unique solution
exists.
If NF > 0, the system is underdetermined. Infinitely many
solutions exist.
If NF < 0, the system is overdetermined. No solutions exist.
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 LINEAR VERSUS NONLINEAR MODELS
Superposition principle
, , and for a linear operator, L
Then L( x1 (t ) x2 (t )) L( x1 (t )) L( x2 (t ))
Linear dynamic model: superposition principle holds

, , u1 (t ) y1 (t ) and u2 (t ) y2 (t )
u1 (t ) u2 (t ) y1 (t ) y2 (t )
, , x1 (0) y1 (t ) and x2 (0) y2 (t )
x1 (0) x2 (0) y1 (t ) y2 (t )
Easy to solve and analytical solution exists.
Usually, locally valid around the operating condition
Nonlinear: Not linear
Usually, hard to solve and analytical solution does not exist.
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 ILLUSTRATION OF SUPERPOSITION
PRINCIPLE

u2(t) 2.5
u1(t)
1.5 u(t)
1 1

t 1 t 1 t
+
y1(t) y2(t) y(t)

t 1 t 1 t

Valid only for linear process

For example, if y(t)=u(t)2,
(u1(t)+1.5u2(t))2 is not same as u1(t)2 +1.5u2(t)2.

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 TYPICAL LINEAR DYNAMIC MODEL
Linear ODE
dy (t )
y (t ) Ku (t ) ( and K are contant, 1st order)
dt
d n y (t ) d n 1 y (t )
n
an 1 n 1
a0 y (t )
dt dt
d mu (t ) d m 1u (t )
bm m
bm 1 m 1
b0u (t ) (nth order)
dt dt

Nonlinear ODE
dy (t ) dy (t )
y (t ) 2 Ku (t ) y (t ) y (t ) sin( y ) Ku (t )
dt dt
dy (t ) dy (t ) y (t )
y (t ) K u (t ) e Ku (t )
dt dt

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 MODELS OF REPRESENTATIVE
PROCESSES
Liquid storage systems qi Control
volume
System boundary: storage tank
Mass in: qi (vol. flow, indep. var)
Mass out: q (vol, flow, dep. var) V h
q
No generation or disappearance Area = A
(no reaction or leakage)
No energy balance
dh
A qi q qi f (h)
dt
DOF=2 (h, qi) - 1=1
If f (h) h / RV , the ODE is linear. Mass out rate
Outlet flow is a
Mass in rate
(RV is the resistance to flow) Accumulation rate in tank function of head

If f (h) CV gh / gc , the ODE is nonlinear.

(CV is the valve constant)

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 Continuous Stirred Tank Reactor (CSTR)
Liquid level is constant (No acc. in tank)
Constant density, perfect mixing cAi, qi, Ti

Reaction: A B (r = k0exp(-E/RT)cA) cA, q, T

System boundary: CSTR tank
Component mass balance V, T h
dc A
V q (c Ai c A ) Vkc A
dt Cooling
Energy balance medium, Tc
dT
V C p q C p (Ti T ) (H )Vkc A UA(Tc T )
dt
DOF analysis
No. of variables: 6 (q, cA, cAi, Ti, T, Tc)
No. of equation:2 (two dependent vars.: cA, T)
DOF=6 2 = 4
Independent variables: 4 (q, cAi, Ti, Tc)
Parameters: kinetic parameters, V, U, A, other physical properties
Disturbances: any of q, cAi, Ti, Tc, which are not manipulatable

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 STANDARD FORM OF MODELS
From the previous example
dc A q
(c Ai c A ) kc A f1 (c A , T , q, c Ai )
dt V
dT q q UA
(Ti T ) (H )kc A (Tc T ) f 2 (c A , T , q, Tc , Ti )
dt V C p C p
State-space model
x dx / dt f (x, u, d)
where x [ x1 , , xn ]T , u [u1 , , um ]T , d [d1 , , dl ]T
x: states, [cA T]T
u: inputs, [q Tc]T
d: disturbances, [cAi Ti]T
y: outputs can be a function of above, y=g(x,d,u), [cA T]T
If higher order derivatives exist, convert them to 1st order.

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 CONVERT TO 1ST-ORDER ODE
Higher order ODE
d n x(t ) d n 1 x(t )
n
an 1 n 1
a0 x(t ) b0u (t )
dt dt
Define new states
x, , xn x ( n 1)
x1 x, x2 x, x3
A set of 1st-order ODEs
x1 x2
x2 x3

xn an 1 xn an 2 xn 1 a0 x1 b0u

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 SOLUTION OF MODELS
ODE (state-space model)
Linear case: find the analytical solution via Laplace transform,
or other methods.
Nonlinear case: analytical solution usually does not exist.
Use a numerical integration, such as RK method, by defining
initial condition, time behavior of input/disturbance
Linearize around the operating condition and find the analytical
solution
PDE
Convert to ODE by discretization of spatial variables using
finite difference approximation and etc.
TL T 1 dTL ( j ) v v 1 1
v L (Tw TL ) TL ( j 1) TL ( j ) Tw
t z HL dt z z HL HL
TL TL ( j ) TL ( j 1) ( j 1, N )

z z
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 LINEARIZATION
Equilibrium (Steady state)
Set the derivatives as zero: 0 f ( x, u, d )
Overbar denotes the steady-state value and ( x, u, d ) is the
equilibrium point. (could be multiple)
Solve them analytically or numerically using Newton method, etc.
Linearization around equilibrium point
Taylor series expansion to 1st order
0 f Jacobian
f f1 f1
f ( x, u ) f ( x , u ) (x x ) (u u)
x ( x ,u ) u ( x ,u ) x xn
f
1

Ignore higher order terms

x
Define deviation variables: x x x, u u u f n

f n
x1 xn
f f
x
x u Ax Bu
x ( x ,u ) u ( x ,u )
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