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05 Modeling Dynamic and Static Behavior of Chemical Processes

This document summarizes modeling concepts for dynamic and static behavior of chemical processes. It discusses state variables and equations, principles of conservation, mathematical modeling of systems like stirred tank heaters using mass and energy balances, transport and kinetic rate equations, and modeling difficulties. Examples are provided of modeling continuous stirred tank reactors and distillation columns.

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0% found this document useful (0 votes)
420 views47 pages

05 Modeling Dynamic and Static Behavior of Chemical Processes

This document summarizes modeling concepts for dynamic and static behavior of chemical processes. It discusses state variables and equations, principles of conservation, mathematical modeling of systems like stirred tank heaters using mass and energy balances, transport and kinetic rate equations, and modeling difficulties. Examples are provided of modeling continuous stirred tank reactors and distillation columns.

Uploaded by

Asrul Sani
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Modeling Dynamic and Static

Behavior of Chemical Processes


Cheng-Liang Chen
PSE
LABORATORY
Department of Chemical Engineering
National TAIWAN University
Chen CL 1
State Variables and State Equations
State Variables:
A set of fundamental dependent quantities whose values
will describe the natural state of a given system
(temperature, pressure, ow rate, concentration )
State Equations:
A set of equations in the state variables above which
will describe how the natural state of a given system
changes with time
Chen CL 2
Principle of Conservation of A Quantity S
S =
_

_
total mass
mass of individual components
total energy
momentum
Chen CL 3

accumulation of S
within a system

time period
=

ow of S
in the system

time period

ow of S
out the system

time period
+

amount of S generated
within the system

time period

amount of S consumed
within the system

time period
Chen CL 4
Total Mass Balance:
d(V )
dt
=

i:inlet

i
F
i

j:outlet

j
F
j
Mass Balance on Component A:
dn
A
dt
=
d(c
A
V )
dt
=

i:inlet
c
A
i
F
i

j:outlet
c
A
j
F
j
rV
Total Energy Balance:
dE
dt
=
d(U +K +P)
dt
=

i:inlet

i
F
i
h
i

j:outlet

j
F
j
h
j
QW
s
Chen CL 5
Mathematical Model
A Stirred Tank Heater
Mathematical model of a process
= state equations with associated state variables
Chen CL 6
Total mass in tank: V = Ah
Total energy of liquid in tank:
E = U +K +P
dU
dt

dH
dt
;
dK
dt
=
dP
dt
= 0
H = Ahc
p
_
T T
ref
_
State variables: h, T
Total mass balance:
d(Ah)
dt
= F
i
F
=c
A
dh
dt
= F
i
F
Chen CL 7
Total energy balance:
d
_
Ahc
p
_
T T
ref
_
dt
= F
i
c
p
_
T
i
T
ref
_
Fc
p
_
T T
ref
_
+Q
T
ref
=0
A
d(hT)
dt
= F
i
T
i
FT +
Q
c
p
A
d(hT)
dt
= Ah
dT
dt
+T A
dh
dt
..
=F
i
F
= F
i
T
i
FT +
Q
c
p
Ah
dT
dt
= F
i
(T
i
T) +
Q
c
p
Chen CL 8
Summary: State equations
A
dh
dt
= F
i
F
Ah
dT
dt
= F
i
(T
i
T) +
Q
c
p
Summary: variables
state variables: h, T
output variables: h, T
disturbances: T
i
, F
i
manipulated variables: Q, F
parameters: A, , c
p
Chen CL 9
Mathematical Model
A Stirred Tank Heater (cont)
Assumed initial steady states:
0 = A
dh
dt
= F
i,s
F
s
0 = Ah
dT
dt
= F
i,s
(T
i,s
T
s
) +
Q
s
c
p
Chen CL 10
Temperature response to a step decrease in inlet temperature:
Dynamic response to a step decrease in inlet ow rate:
Chen CL 11
Additional Element:
Transport Rate Equations
Transport Rate Equations:
To describe rate of mass, energy, and momentum transfer between
a system and its surroundings
Example: a stirred tank heater
heat supplied by steam:
Q = UA
t
(T
st
T)
Chen CL 12
Additional Element:
Kinetic Rate Equations
Kinetic Rate Equations:
To describe rates of chemical reactions taking place in a system
Example: a 1st-order reaction in a CSTR
reaction rate equation:
r = k
0
e
E/RT
c
A
Chen CL 13
Additional Element:
Reaction and Phase Equilibrium Relationships
Reaction and Phase Equilibrium Relationships:
To describe equilibrium situations reached during a chemical
reaction or by two or more phases
Example: a ash drum
temperature of liquid phase
= temperature of vapor phase
pressure of liquid phase
= pressure of vapor phase
chemical potential of component i
in liquid phase =
chemical potential of component i
in vapor phase
Chen CL 14
Additional Element:
Equations of States
Equations of States:
To describe the relationship
among intensive variables
describing the
thermodynamic state
of a system
Example: a ash drum
Ideal gas law for vapor phase:
pV
vapor
= (moles of A + moles of B)RT
=
mass of A + mass of B
average MW
RT
=
mass of A + mass of B
y
A
M
A
+y
B
M
B
RT

vapor
=
mass of A + mass of B
V
vapor
= [y
A
M
A
+y
B
M
B
]
p
RT

liquid
= (T, x
A
)
Chen CL 15
Dead Time
Dead Time:
Whenever an input variable of a system changes
there is a time interval (short or long) during which
no eect is obsrved on outputs of the system
dead time, transportation lag, pure delay,
distance-velocity lag
Chen CL 16
Example: liquid through a pipe
A: temperature of inlet changes
B: temperature of outlet response
dead time: d
d =
volume of pipe
volumetric ow rate
=
A L
A U
av
=
L
U
av
T
out
(t) = T
in
(t d)
Chen CL 17
Modeling Diculties
Poorly understood processes
Imprecisely known parameters
Size and complexity of a model
Chen CL 18
Additional Examples of Mathematical Modeling
Continuous Stirred Tank Reactor (CSTR)
Exothermic Rx: A B
Chen CL 19
Total Mass Balance:
d(V )
dt
=
i
F
i
F 0
=c
=
dV
dt
= F
i
F
Mass Balance on Component A:
(r: rate of reaction per unit volume)
dn
A
dt
=
d(c
A
V )
dt
= c
A
i
F
i
c
A
F rV
V
dc
A
dt
+c
A
dV
dt
..
=F
i
F
= c
A
i
F
i
c
A
F k
0
e
E/RT
c
A
V

dc
A
dt
=
F
i
V
_
c
A
i
c
A
_
k
0
e
E/RT
c
A
Chen CL 20
Total Energy Balance:
total energy E = U +K +P = U H(T, n
A
, n
B
) (enthalpy)
dE
dt
=
dU
dt

dH
dt
=
i
F
i
h
i
(T
i
) Fh(T) Q (1)
also
dH
dt
=
H
T
..
V c
p
dT
dt
+
H
n
A
..

H
A
(T)
dn
A
dt
+
H
n
B
..

H
A
(T)
dn
B
dt
note
dn
A
dt
=
d(c
A
V )
dt
= c
A
i
F
i
c
A
F rV
dn
B
dt
=
d(c
B
V )
dt
= c
B
i
F
i
. .
=0
c
B
F +rV

dH
dt
= V c
p
dT
dt
+

H
A
_
c
A
i
F
i
c
A
F rV
_
+

H
B
_
c
B
F rV

(2)
Chen CL 21
(1) = (2) V c
p
dT
dt
=

H
A
_
c
A
i
F
i
c
A
F rV
_


H
B
_
c
B
F rV

+F
i

i
h
i
(T
i
)
. .

i
h
i
(T)
. .
c
A
i

H
A
(T)
+
i
c
p
i
(T
i
T)
F h(T)
. .
c
A

H
A
(T)+c
B

H
B
(T)
Q
=

H
A
c
A
i
F
i
. .
(i)
+

H
A
c
A
F
. .
(ii)
+

H
A
rV
+

H
B
c
B
F
. .
(iii)

H
B
rV +F
i
c
A
i

H
A
. .
(i)
+F
i

i
c
p
i
(T
i
T) Fc
A

H
A
. .
(ii)
Fc
B

H
B
. .
(iii)
Q
=
_

H
A


H
B
_
. .
H
r
rV +F
i

i
c
p
i
(T
i
T) Q
=
i
,c
p
=c
p
i
= V
dT
dt
= F
i
(T
i
T) +
(H
r
)
c
p
. .
J
rV
Q
c
p
Chen CL 22
Summaries:
state var.s: V, c
A
, T
state eqn.s:
dV
dt
= F
i
F
dc
A
dt
=
F
i
V
_
c
A
i
c
A
_
k
0
e
E/RT
c
A
dT
dt
=
F
i
V
(T
i
T) +Jk
0
e
E/RT
c
A

Q
c
p
V
output var.s: V, c
A
, T
input var.s: c
A
i
, F
i
, T
i
, Q, F
manip. var.s: Q, F
disturbances: c
A
i
, F
i
, T
i
const. par.s: , c
p
, (H
r
), k
0
, E, R
Chen CL 23
Additional Examples of Mathematical Modeling
An Ideal Binary Distillation Column
Chen CL 24
Assumptions:
constant vapor holdup:
equal molar heats of vaporization for A and B
negligible heat loss
constant relative volativility
100% tray eciency
V = V
1
= = V
N
y
i
=
x
i
1 + ( 1)x
i
neglect dynamics of condenser and reboiler
neglect momentum balance for each tray
leaving liquid = L
i
= f(M
i
), i = 1, , N
liquid holdup = M
i
Chen CL 25
State Equations (1): feed tray (i = f)
total mass:
dM
f
dt
= F
f
+L
f+1
+V
f1
L
f
V
f
= F
f
+L
f+1
L
f
comp A:
d(M
f
x
f
)
dt
= F
f
c
f
+L
f+1
x
f+1
+V
f1
y
f1
L
f
x
f
V
f
y
f
Chen CL 26
State Equations (2): top tray (i = N)
total mass:
dM
N
dt
= F
R
+V
N1
L
N
V
N
= F
R
L
N
comp A:
d(M
N
x
N
)
dt
= F
R
x
D
+V
N1
y
N1
L
N
x
N
V
N
y
N
Chen CL 27
State Equations (3): bottom tray (i = 1)
total mass:
dM
1
dt
= L
2
L
1
+V V
1
= L
2
L
1
comp A:
d(M
1
x
1
)
dt
= L
2
x
2
+V y
B
L
1
x
1
V
1
y
1
Chen CL 28
State Equations (4): ith tray (i = 2, , N 1; i = f)
total mass:
dM
i
dt
= L
i+1
L
i
+V
i1
V
i
= L
i+1
L
i
comp A:
d(M
i
x
i
)
dt
= L
i+1
x
i+1
L
i
x
i
+V
i1
y
i1
V
i
y
i
Chen CL 29
State Equations (5): reux drum
total mass:
dM
RD
dt
= V
N
F
R
F
D
comp A:
d(M
RD
x
D
)
dt
= V
N
y
N
(F
R
+F
D
)x
D
Chen CL 30
State Equations (6): column base
total mass:
dM
B
dt
= L
1
V F
B
comp A:
d(M
B
x
B
)
dt
= L
1
x
1
V y
B
F
B
x
B
Chen CL 31
Relationships:
equilibrium relationships:
y
i
=
x
i
1 + ( 1)x
i
i = 1, , f, , N; B
hydraulic relationships: (Francis weir formula)
L
i
= f(M
i
) i = 1, , f, , N
State Variables:
liquid holdups:
M
1
, M
2
, , M
f
, , M
N
; M
RD
, M
B
liquid concentrations:
x
1
, x
2
, , x
f
, , x
N
; x
D
, x
B
Chen CL 32
Summaries:
2N + 4 nonlinear dierential equations (state eqn.s)
2N + 1 algebraic equations (equilibrium and hydraulic)
example: N = 20 trays
2N + 4 = 2(20) + 4 = 44 nonlinear di. eqn.s
2N + 1 = 2(20) + 1 = 41 algebraic equations
Chen CL 33
Modeling Considerations
for Control Purposes
State-variables model
input-output model (convenient for control)
Degrees of freedom ( df) inherent in the process
extent of control problem to be solved
Chen CL 34
Input-Output Model:
output = f(input variables)
y
i
= f(m
1
, , m
k
; d
1
, , d
t
) i = 1, , m
Chen CL 35
Example: Input-Output Model for CSTR
Assumptions: F
i
= F dV/dt = 0
Chen CL 36
Total Energy Balance:
V
dT
dt
= F
i
(T
i
T) +
Q
c
p
Q = UA
t
(T
st
T)

dT
dt
+
_
F
i
V
+
UA
t
V c
p
_
. .
a1/+K
T =
F
i
V
..
1/
T
i
+
UA
t
V c
p
. .
K
T
st

dT
dt
+aT =
1

T
i
+KT
st
SS: 0 +aT
s
=
1

T
i,s
+KT
st,s

d(T T
s
)
dt
+a (T T
s
)
. .
T

=
1

(T
i
T
i,s
)
. .
T

i,s
+K (T
st
T
st,s
)
. .
T

st

dT

dt
+aT

=
1

i
+KT

st
T

(t) = c
1
e
at
+
_
t
0
_
1

i
+KT

st
_
dt
initial: T

(t = 0) = 0 c
1
= 0
T

(t) =
_
t
0
_
1

i
+KT

st
_
dt
Chen CL 37
Block Diagram: inputs (T

i
(t), T

st
(t)) output (T

(t))
This example: output variables = state variables
Chen CL 38
Distillation: output variables = state variables!
State variables:
liquid holdups:
M
1
, M
2
, , M
f
, , M
N
; M
RD
, M
B
liquid concentrations:
x
1
, x
2
, , x
f
, , x
N
; x
D
, x
B
Output variables:
distillate rate and composition: F
D
, x
D
bottom rate and composition: F
B
, x
B
Chen CL 39
DOF: Degree of Freedom
Degrees of Freedom (DOF):
# of independent variables that must be specied in order to dene
a process completely
DOF = (# Var.s) (# Indep. Eq.s)
Chen CL 40
Example: stirred tank heater
mathematical model: # of eq.s = 2
A
dh
dt
= F
i
F
Ah
dT
dt
= F
i
(T
i
T) +
Q
c
p
# of variables = 6 (h, T
i
, T, F, F
i
, Q)
DOF = 6 - 2 = 4
specify T
i
, F
i
, F, Q h(t), T(t)
in order to specify a process completely
the # of DoF should be zero
Chen CL 41
Example: binary distillation column
DOF = (4N + 11) (4N + 5) = 6
Chen CL 42
Degrees of Freedom of A Process
f = DOF = V E = (# Var.s) (# Indep. Eq.s)
Case 1: DOF = 0
unique values of the V variables
the process is exactly specied
Case 2: DOF > 0
multiple solutions result from the E equations
can specify arbitrarily f of the V variables
the process is underspecied by f equations
Case 3: DOF < 0
no solution to the E equations
the process is overspecied by f equations
Chen CL 43
DOF and Process Controllers
An under-specied process with DOF = f > 0
Q: how to reduce DOF to zero
to specify system completely with unique behavior ?
from external world: disturbances
to add control loops
Control loop:
additional equation between MV and CV
additional variable: set-point
same: DOF
dierence: specify MV specify set-point
Chen CL 44
Example: stirred tank heater with two control loops
DOF = 4 DOF = 0 if we specify
T
i
, F
i
from external world ( disturbances)
set-points of the two controllers
Chen CL 45
Example: binary distillation column ( DOF = 6)
specication of disturbances (external world):
feed rate (F
f
) and feed composition (c
f
)
DOF = 6 DOF = 4
specication of control objectives ( set-points):
(I) for products:
x
D
: distillate composition
x
B
: bottom stream composition
(II) for operational feasibility:
M
RD
: liquid holdup in reux drum
M
B
: liquid holdup at base of column
four control loops
DOF = 6 DOF = 4 DOF = 0
Chen CL 46
Note: other alternative control objectives
(1) keep at desired F
D
, x
D
, M
RD
, M
B
(2) keep at desired F
B
, x
B
, M
RD
, M
B

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