Theoretical Models of

Chemical Processes
BITS Pilani Pratik N Sheth
Department of Chemical Engineering
Pilani Campus
Lecture Contents

Importance and type of the dynamic process model

Importance and type of models
General Modeling Principles
Dynamic Model for Blending Process

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

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Importance and type of models

Importance of the dynamic
model
Improve the understanding of the process
Dynamic models and simulation allows transient process behaviour to be
investigated without disturbing the process
Computer simulation provides the valuable information about dynamic and
steady process behaviour of the process, well before the plant is constructed

Train plant operating personnel

Process simulators can be used to train the plant operators to run complex units
It plays critical role in training to deal the emergency situations

Develop a Control Strategy for new process

Evaluation of alternative control strategies is possible
Dynamic model helps in identifying the controlled and manipulated variables
For model based control strategy, model is a part of control law

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Model Classification

Theoretical Models
Based on conservation laws
Advantages
Provides physical insight into the process behavior
Applicable over wide range of conditions
Disadvantages
Time consuming to develop
Not availability of some model parameters such as rate coefficients, heat transfer
coefficient, some physical properties

Empirical Models
Fitting experimental data
Extrapolation is not possible or gives poor results
Used with caution for operating conditions not included in fitting experimental
data

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Model Classification

Semi Empirical Models

Combination of theoretical and empirical models
Advantages
Theoretical knowledge incorporation
Can be extrapolated for wide range of operating conditions
Require less efforts than theoretical models

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

 BITS Pilani
Pilani Campus

General Modeling Principles

Characteristics of Process
Model
Process model is nothing more than a mathematical
abstraction of a real process
The model equations are at best an approximation to the
real process
The model cannot incorporate all the of the features,
both macroscopic and microscopic
Modeling inherently involves a compromise between
model accuracy and complexity of the model
Cost and effort required to develop the model

The model should incorporate all of the important

dynamic behavior while being no more complex than is
necessary

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Characteristics of Process
Model
The failure to choose an appropriate set of simplifying
assumptions invariably lead to either
Rigorous but excessively complicated models
Overly simplistic models
Both extreme should be avoided

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

A systematic approach

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Degree of Freedom Analysis

List all quantities in the model that are known constants (or
parameters that can be specified) on the basis of equipment
dimensions, known physical properties, etc.
Determine the number of equations NE and the number of
process variables, NV. Note that time t is not considered to be
a process variable because it is neither a process input nor a
process output.
Calculate the number of degrees of freedom, NF = NV - NE.
Identify the NE output variables that will be obtained by
solving the process model.
Identify the NF input variables that must be specified as either
disturbance variables or manipulated variables, in order to
utilize the NF degrees of freedom.
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus
Conservation Laws

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Simplification for Energy

Changes in potential energy and kinetic energy can be

neglected because they are small in comparison with changes
in internal energy.
The net rate of work can be neglected because it is small
compared to the rates of heat transfer and convection.
For these reasonable assumptions, the energy balance in
can be written as dU int )
dt
= wH + Q( ) (2-10)
U int = the internal energy of = denotes the difference
between outlet and inlet
the system conditions of the flowing
) streams; therefore
H = enthalpy per unit mass )
w = mass flow rate
( )
- wH = rate of enthalpy of the inlet
stream(s) - the enthalpy
Q = rate of heat transfer to the system of the outlet stream(s)
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus
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Dynamic Model for Blending

Process
Blending Process

Transient Mass Balance

rate of accumulation rate of rate of

= (2-1)
of mass in the tank mass in mass out

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Blending Process

Transient Mass Balance

rate of accumulation rate of rate of
= (2-1)
of mass in the tank mass in mass out

d (V )
= w1 + w2 w (2-2)
dt

d (Vx )
= w1x1 + w2 x2 wx (2-3)
dt

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Blending Process

For constant density

d (V )
= w1 + w2 w (2-2)
dt
d (Vx )
= w1x1 + w2 x2 wx (2-3)
dt
dV
= w1 + w2 w (2-12)
dt
d (Vx )
= w1x1 + w2 x2 wx (2-13)
dt
dx dV
V + x = w1 x1 + w2 x2 wx (2-15)
dt dt
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus
Blending Process

dx dV
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 ) = w1 x1 + w2 x2 wx (2-16)
dt

dV 1
= ( w1 + w2 w ) (2-17)
dt
dx w1 w2
= (1 )
x x + ( x2 x ) (2-18)
dt V V

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Degree of freedom analysis
dV 1
= ( w1 + w2 w ) (2-17)
dt
dx w1 w2
= (1 )
x x + ( x2 x ) (2-18)
dt V V

No. of Variables: 7

No. of Equations: 2
NF = 5
Can we have one more equation possible?

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Example 2.1

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Solution

(a)

dV 1
= ( w1 + w2 w ) (2-17)
dt
dx w1 w2
= (1 )
x x + ( x2 x ) (2-18)
dt V V

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Solution

By Analytical Method of Solution

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Solution Case (b)

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Solution Case (c)

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

Graphical Representation

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

 BITS Pilani
Pilani Campus

Stirred Tank Heating Process

STHP: Constant Holdup

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

STHP: Constant Holdup

Assumptions
Perfect mixing; thus, the exit temperature T is also the temperature of the tank contents.
The liquid holdup V is constant because the inlet and outlet flow rates are equal.
The density and heat capacity C of the liquid are assumed to be constant. Thus, their
temperature dependence is neglected.
Heat losses are negligible.

For a pure liquid at low or moderate pressures,

the internal energy is approximately equal to the enthalpy, Uint = H , and H depends only
on temperature.
Consequently, in the subsequent development, we assume that Uint = H and where the
caret (^) means per unit mass.
A differential change in temperature, dT, produces a corresponding change in the internal
energy per unit mass,

dU int = dH = CdT (2-29)

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

STHP: Constant Holdup

The total internal energy of the liquid & rate of internal energy
accumulation in the tank is
U int = VU int (2-30)

dU int dT
= VC (2-31)
dt dt

dU int )
dt
( )
= wH + Q (2-10)

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus

STHP: Constant Holdup

Enthalpy per unit mass

(
H = C T Tref ) (2-33)
H i = C (Ti Tref ) (2-34)

dU int )
dt
(
= wH + Q ) (2-10)

wH = w C Ti Tref w C T Tref
( ) ( ) ( ) (2-35)

dT
V C = wC (Ti T ) + Q (2-36)
dt
Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus
Degree of freedom analysis for
STHP
dT
V C = wC (Ti T ) + Q (2-36)
dt

No. of Variables: 4
No. of Equations: 1
NF = 3

Dr Pratik N Sheth, Dept of Chemical Engg, BITS Pilani, Pilani Campus