Computer Applications in Chemical Engineering (CH4002D)

Module 1
Dr. P Swapna Reddy
Department of Chemical Engineering, NIT Calicut Kerala

Introduction

A modern chemical plant consists of interconnected units such as heat exchangers,

reactors, distillation columns, mixers etc. with high degree of integration to
achieve energy efficiency. Design and operation of such complex plants is a
challenging problem. Mathematical modeling and simulation is a cost effective
method of designing or understanding behavior of these chemical plants when
compared to study through experiments. Mathematical modeling cannot substitute
experimentation; however, it can be effectively used to plan the experiments or
creating scenarios under different operating conditions. Thus, the best approach to
solving most chemical engineering problems involves a judicious combination of
mathematical modeling and carefully planned experiments.
To begin with, let us look at the types of problems that can arise in the context of
modeling and simulation. Consider a typical small chemical plant consisting of a
reactor and a distillation column, which is used to separate the product as overhead
(see Figure 1). The reactants, which are separated as the bottom product of the
distillation column, are recycled to the reactor. We can identify the following
problems:

Process Design problem

Given: Desired product composition, raw material composition and availability.

 To Find: Raw material flow rates, reactor volume and operating conditions
(temperature, pressure etc.), distillation column configuration (feed locations
and product draws), reboiler, condenser sizes and operating conditions
(recycle and reflux flows, steam flow rate, operating temperatures and
pressure etc.)
 Process Retrofitting: Improvements in the existing set-up or operating
conditions: Plant may have been designed for certain production capacity
and assuming certain raw material quality. We are often required to assess

— whether it is possible to operate the plant at a different production rate?

— what is the effect of changes in the raw material quality?

— whether it is possible to make alternate arrangement of flows to reduce

energy consumption?

 Dynamic behavior and operability analysis: Any plant is designed by

assuming certain ideal composition of raw material quality, temperature and
operating temperatures and pressures of utilities. In practice, however, it is
impossible to maintain all the operating conditions exactly at the nominal
design conditions. Changes in the atmospheric conditions of fluctuations in
steam header pressure, cooling water temperature, feed quality fluctuations,
fouling of catalysts, scaling of heat transfer surfaces etc. keep perturbing the
plant from the ideal operating condition. Thus, it becomes necessary to
understand the transient behavior of the system in order to
 — reject of effects of disturbances on the key operating variables such as
product quality

— achieve transition from one operating point to an economically profitable

operating point

— carry out safety and hazard analysis

In order to solve process design or retrofitting problems, mathematical models are

developed for each unit operation starting from first principles. Such mechanistic
(or first principles) models in Chemical Engineering are combination of mass,
energy and momentum balances together with associated rate equations,
equilibrium relation and equations of state.

 Mass balances: overall, component

 Rate equations: mass, heat and momentum transfer rates (constitutive
equations),
 rate of chemical reactions
 Equilibrium principles: physical (between phases) and chemical (reaction
rate equilibrium).
 Equations of state: primarily for problems involving gases

From a mathematical viewpoint, these models can be classified into two broad
classes:

1. Distributed parameter models: These models capture the relationship

between the variables involved as functions of time and space.
2. Lumped parameter models: These models lump all spatial variation and all
the variables involved are treated as functions of time alone.

The above two classes of models together with the various scenarios under
consideration give rise to different types of equation forms such as linear/nonlinear
algebraic equations, ordinary differential equations or partial differential equations.
Theory and applications of Distributed parameter systems

Equation of change in Cartesian Coordinates

The equation of continuity states that, for an incompressible fluid flowing in a tube
of varying cross-section, the mass flow rate is the same everywhere in the tube.
The rate at which mass flows past a given point is called the mass flow rate, which
means that it can be computed by dividing the total mass flowing past a given point
by the time interval. In this section the continuity equation, component balance
equation, energy balance equation, and momentum equation are listed as follows:

Continuity equation

 x  y  z
0  
x y z

Component balance for component A in binary mixture with chemical reaction rate
RA:

C A  C C A C A    2C A  2C A  2C A 
   x A   y  z   DAB    2 
 RA
t  x y z    x 2
y 2
z 

Energy balance:

T  T T T    2T  2T  2T 
 CP    CP   x y  z   K  2  2 2   H
t  x y z   x y z 

Equation of motion in rectangular coordinates for Newtonian fluids for constant

density and viscosity (the x, y, and z components are listed below, respectively):

x component:

 x   x  x  x    2 x  2 x  2 x  p
     x y  z     2  2  2     gx
t  x y z   x y z  x

y component

 y   y  y  y    2 y  2 y  2 y  p
     x y  z     2  2  2     g y
t  x y z   x y z  y
z component

 z        2 z  2 z  2 z  p
     x z   y z   z z     2  2  2     gz
t  x y z   x y z  z

Equation of change in Cylindrical Coordinates

The following form of the continuity or total mass-balance equation in cylindrical

coordinates is expressed in terms of the mass density ρ, which can be non-constant
and mass-average velocity component.

Continuity equation:

 1 rr 1   z 
   0
 r r r  z 

Component balance for component A in binary mixture (A–B) with reaction rate
RA:

C A  C A 1 C A C A   1   C A  1  2C A  2C A 
   r    z   DA r  2    RA
t  r r  z   r r  r  r 
2
z 2 

Energy balance

T  T  T T   1   T  1  2T  2T 
 CP    CP   r   z k r   Q
t  r r  z   r r  r  r 2  2 z 2 

Equation of motion in cylindrical coordinates for Newtonian fluids for constant

density and viscosity (the r, θ, and z components are listed below, respectively):

r component:

r    r 2  

    r r     z r 
t  r r  r z 
   1   rr   1  2r 2   2r  P
      2     gr
 r r r  r 2  2 r 2  z 
    r
θ component:

        
    r      r    z  
t  r r  r z 
   1   r   1  2 2 r  2  1 P
      2     g
 r r r  r 2  2 r 2  z 
    r

z component:

 z     z  
    r z   z z 
t  r r  z 
 1    z  1  2 z2  2 z  P
  r  2  2    gz
 r r  r  r  z  z
2

Equation of change in Spherical Coordinates

Continuity equation in spherical coordinate:

 2

 1  r 2r

 1   sin   

1    
0
r r r sin    r sin    
 

Component balance for component A in binary mixture (A–B) with reaction rate
RA:

C A  C A  C A  C A 
  r   
t  r r  r sin( )  
 1   C  1   C A  1  2C A 
 DAB  2  r 2 A   2  sin( )     RA
 r r  r  r sin( )     r 2 sin 2 ( )  2 

Energy Balance:

T  T  T  T 
 CP    CP   r   
t  r r  r sin( )  
 1   T  1   T  1  2T 
K  2  r2  2  sin( )  2 2 2 

 r r  r  r sin( )     r sin ( )  
Equation of motion in spherical coordinates for Newtonian fluids for constant
density and viscosity (the r, θ, and ∅ components are listed below, respectively):

r component:

r    r  r 2  2 

    r r  
 r
  
t  r  r sin( )  r 
 1 2   r   2r 
   2 2  r 2r   2
1 1
 sin( ) 
 2 2 2 
 r r r sin( )     r sin ( )  
P
   gr
r

θ component:

       r 2 cot( ) 

    r     
 r
  
t  r  r sin( )  r r 
 1   2   1    sin( )  1  2 
  2  r r   r 2   sin( ) 
 r 2 sin 2 ( )  2 
 r r      
2  r cos( )   1 P
      g
r 2   sin 2 ( )   r 

∅ component:

       r  cot( ) 

    r        
t  r r  r sin( )  r r 
 1   2   1   1  sin( )  1  2 
  2  r  2   2 2 
 r r   
    r sin ( ) 
2
  r  r  sin( ) 
 2 r 2 cos( )   1 P
  2  2 2    g
 r sin( )  r sin ( )   r sin( ) 