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Chemical Processes
Mathematical Model (Eykhoff, 1974)
a representation of the essential aspects of an existing system
(or a system to be constructed) which represents knowledge of
that system in a usable form
Everything should be made as simple as possible, but no
simpler.
Modeling Approaches
Physical/chemical (fundamental, global)
Model structure by theoretical analysis
Material/energy balances
Heat, mass, and momentum transfer
Thermodynamics, chemical kinetics
Physical property relationships
Model complexity must be determined (assumptions)
Can be computationally expensive (not real-time)
May be expensive/time-consuming to obtain
Good for extrapolation, scale-up
Does not require experimental data to obtain (data
required for validation and fitting
Conservation Laws
Theoretical models of chemical processes are based on
conservation laws.
Conservation of Mass
(2-6)
in
out
accumulation
Conservation of Component i
in
accumulation
out
produced
(2-7)
Conservation of Energy
The general law of energy conservation is also called the First Law
of Thermodynamics. It can be expressed as:
(2-8)
Utot Uint U KE U PE
(2-9)
Dangerous to extrapolate
Semi-empirical
Compromise of first two approaches
linear regression
y c0 c1x c2 x2
nonlinear regression
y K 1 e t /
Number of
births (West
Germany)
(2-1)
or
d V
w1 w2 w
dt
(2-2)
d Vx
w1x1 w2 x2 wx
dt
(2-3)
0 w1 w2 w
0 w1x1 w2 x2 wx
(2-4)
(2-5)
dV
w1 w2 w
dt
d Vx
dt
w1x1 w2 x2 wx
(2-12)
(2-13)
d Vx
dx
dV
V x
dt
dt
dt
(2-14)
dx
dV
V x
w1x1 w2 x2 wx
dt
dt
(2-15)
dx
V x w1 w2 w w1x1 w2 x2 wx
dt
(2-16)
Chapter 2
dV 1
w1 w2 w
dt
w2
dx w1
x1 x x2 x
dt V
V
(2-17)
(2-18)
EXAMPLE 2.1
A stirred-tank blending process with a constant liquid holdup of 2 m3 is
used to blend two streams whose densities are both approximately 900
kg/m3. The density does not change during mixing.
a) Assume that the process has been operating for a long period of time
with flow rates of w1 = 500 kg/min and w2 = 200 kg/min, and feed
compositions (mass fractions) of x1 = 0.4 and x2 = 0.75. What is the
steady-state value of x ?
b) Suppose that w1 changes suddenly from 500 to 400 kg/min and
remains at the new value. Determine an expression for x(t) and plot it.
c) Repeat part (b) for the case where w2 (instead of w1) changes suddenly
from 200 to 100 kg/min and remains there.
d) Repeat part (c) for the case where x1 suddenly changes from 0.4 to 0.6.
exit composition
0.52
0.518
0.516
0.514
0.512
0.51
0.508
0.506
0.504
0.502
0.5
10
15
Time (min)
Case (b)
20
25
exit composition
0.64
0.62
0.6
0.58
0.56
0.54
0.52
0.5
0.48
0.46
0.44
10
15
20
25
Time (min)
Text book