Mathematical Modeling of Chemical Processes
Mathematical Modeling of Chemical Processes
Mathematical Modeling of Chemical Processes
Chemical Processes
Chapter 2
accuracy and complexity on one hand, and the cost and effort
required to develop the model, on the other hand.
• Process modeling is both an art and a science. Creativity is
required to make simplifying assumptions that result in an
appropriate model.
• Dynamic models of chemical processes consist of ordinary
differential equations (ODE) and/or partial differential
equations (PDE), plus related algebraic equations.
A Systematic Approach for Developing
Dynamic Models
1. State the modeling objectives and the end use of the model.
They determine the required levels of model detail and model
accuracy.
Chapter 2
Conservation of Mass
rate of mass rate of mass rate of mass
Chapter 2
Conservation of Component i
rate of component i rate of component i
accumulation in
•Dangerous to extrapolate
Semi-empirical
•Compromise of first two approaches
•Model structure may be simpler
•Typically 2 to 10 physical parameters
estimated
(nonlinear regression)
•Good versatility, can be extrapolated
• linear regression
y c0 c1 x c2 x 2
• nonlinear regression
y K 1 e t /
Chapter 2
d Vρx
w1 x1 w2 x2 wx (2-3)
dt
dV
w1 w2 w (2-12)
dt
d Vx
w1x1 w2 x2 wx (2-13)
dt
Equation 2-13 can be simplified by expanding the accumulation
term using the “chain rule” for differentiation of a product:
d Vx dx dV
V x (2-14)
dt dt dt
Substitution of (2-14) into (2-13) gives:
dx dV
Chapter 2
V x w1 x1 w2 x2 wx (2-15)
dt dt
Substitution of the mass balance in (2-12) for dV/dt in (2-15)
gives:
dx
V x w1 w2 w w1x1 w2 x2 wx (2-16)
dt
After canceling common terms and rearranging (2-12) and (2-16),
a more convenient model form is obtained:
dV 1
w1 w2 w (2-17)
dt
dx w1 w2
x1 x x2 x (2-18)
dt V V
Chapter 2 Stirred-Tank Heating Process
Assumptions:
Note that this term appears in the general energy balance of Eq. 2-
10.
Suppose that the liquid in the tank is at a temperature T and has an
enthalpy, Ĥ . Integrating Eq. 2-29 from a reference temperature
Tref to T gives,
Hˆ Hˆ ref C T Tref (2-32)
where Hˆ ref is the value of Ĥ at Tref. Without loss of generality, we
assume that Hˆ ref 0 (see Appendix B). Thus, (2-32) can be
written as:
Hˆ C T Tref (2-33)
Model Development - III
For the inlet stream
Hˆ i C Ti Tref (2-34)
Chapter 2
wHˆ w C Ti Tref w C T Tref
(2-35)
dT
V C wC (Ti T ) ws H v (1)
dt
0 wC (Ti T ) w s H v (2)
subtract (2) from (1)
dT
V C wC (T T ) ( ws w s )H v
dt
divide by wC
V dT H v
T T ( ws ws )
w dt wC
Define deviation variables (from set point)
y (t ) K p 1 e 1
Example 1:
Ti = 40o C, T = 90o C, Ti = 0o C
C=l cal g o C
w=104 kg hr
=103 kg m3
V=20 m3
V 2 104 kg
V 2 104 kg
2hr
w 104 kg hr
dy
2
dt
= -y + 6 10-5 u dynamic model
y TT
u ws ws
Step 1: t=0 double ws
T(0) = T y(0) = 0
u = +0.83 10 6 g hr
dy
2 = -y + 50
dt
y = 50 l - e -0.5t
Chapter 2
T = y ss + T = 50 + 90 = 140o C