CN3421 Process Modeling and

Numerical Simulation
A/P Yang Kun-Lin

Lecturers
A/P Yang Kun-Lin
A/P Yang will cover Numerical Analysis
Dr. David Leong
Dr David Leong cover Statistics

Schedules
Part I: A/P Yang Kun-Lin
Office: E5-03-07
Phone: 6516-6614
Email: cheyk@nus.edu.sg
There will be a mid-term test (open book)
Part II: Dr. David Leong

Expected Learning Outcomes

You should know how to
Solve systems of linear algebraic equations
Solve non-linear algebraic equations with numerical
methods
Perform numerical integration and differentiation
Solve ordinary differential equations and partial
differential equations by using numerical methods.

Course Evaluation
Numerical Analysis

65%

Statistics

35%

Total

100%

Homework Assignments

5%

Mid-term test

25%

Final Exam

35%

Textbook
Mathematical Methods in Chemical &
Environmental Engineering
By: Ajay K. Ray and Santosh K. Gupta

Available in the co-op bookstore (~$50)

Introduction
Problem Solving in Chemical Engineering:
Experiments
Mathematical models
Mass balance
Energy balance
Transport equations

1. Exact solution
2. Analytical solution
3. Numerical solution

Your First Day at Work

F2,T2 (100oC)
100 wt% water

F1,T1
100 kg/h, 25oC
2 wt% NaCl
98 wt% water

Q Heating coil

F3,T3 (100oC)
30 wt% NaCl
70 wt% water

Can you select a heating coil to meet these requirements?

Experimental
Pros:
Very reliable
Cons:
Expensive
Time consuming
Problem of scale-up

F2

Modeling
Mass balance

F1 F2 F3
0.02 F1 0.3F3

Energy balance

F1H1 Q F2 H 2 F3 H 3

Solving Equations
Mass balance

100 F2 F3
2 0.3F3
Energy balance

6 unknowns F2, F3, H1, H2 H3, and Q

3 equations
Is there any solution? Is it unique?

100 H1 Q F2 H 2 F3 H 3

100 F2 F3
2 0.3F3

2 F2 9 F3 15 Q

3 unknowns, F2, F3, and Q

3 equations
Is there any solution? Is it unique?

Modeling

Pros:
Low cost
Speed
Complete information
Easy to simulate extreme conditions
Ability to scale up
Cons:
Many parameters are unavailable, still need
experiments
Is it realistic?

More Examples on Process

Modeling and Problem Solving

Example 1: Linear Algebraic Equations

A simple process flow sheet
F5

F2

F1

F3

F8
Separator

mixer
F6

F4

F7

F9

Mass Balance
At steady state, assume constant density
5 equations and 9 unknowns

F1+F2 = F3
F4+F5 = F3

F5

F2

F6+F7 = F4
F2+F8 = F5

F1

F6+F8 = F9
4 variables must be measured

F3

F8
Separator

mixer
F6

F4

F7

Any variables?

F9

Example 2: Roots of Polynomials

R = 3 m, V = 30 m3

Water tank

V r 2 dh R 2 R h dh

3R h

28.65 9h 2 h 3

How to solve this equation?

Example 3: Numerical Integration

-10oC
Frozen beef

20oC
1 kg

T, oC

c, cal / (g oC)

-10

0.11904

-5

0.12486

0.13200

0.14046

10

0.15024

15

0.16134

20

0.17376

How much heat is required to raise

the temperature?
H mcT
dH mc T dT

dH m c T dT
Numerical integration
Alternatively, we can use linear
regression to obtain:

c T a bT cT 2 dT 3

Example 4: Ordinary Differential Equations

A
Batch reactor

k1

k2

dC A
k1C A
dt

C A ( 0) 1

dC B
k1C A k 2C B
dt

dCc
k 2C B
dt

C B (0) 0

CC (0) 0

These ordinary differential equations (ODEs) can be solved sequentially

Example 5: System of ODEs

A

k1
k2

Batch reactor

k3

first-order reaction

k4
dC A
k1C A k 2C B
dt
dC B
k1C A k 2C B k3C B k 4Cc
dt

dCc
k 3C B k 4 C C
dt

These ODEs are coupled together

 CA
C C B
CC
dC B
k1C A k 2C B k3C B k 4Cc
dt
dC A
k1C A k 2C B
dt

dCc
k 3 C B k 4 CC
dt

k1
dC
k1
dt
0

k2
k 2 k3
k3

0
k 4 C
k 4

This can be solved analytically

If one of the reaction is second-order

dC A
2
2
k1C A k 2C B
dt
dC B
2
2
2
2
k1C A k 2C B k3C B k 4Cc
dt

dCc
2
2
k 3C B k 4 C C
dt

This nonlinear system of ODE

can only be solve numerically