WEEK 3 MODULE 3 - Chemical Process Systems Modeling

CHE 509: Process Dynamics
MODULE 3:
Chemical Process Modeling
Ayorinde Bamimore, Ph.D.

Department of Chemical Engineering
Obafemi Awolowo University
Generalization of linearization of nonlinear model
Consider the general nonlinear model where is a vector of n

state variables, u is a vector m inputs and y is a vector of r
output variables:
(2.2a) state equation
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(2.2b) output equation
The general nonlinear state space model can be casted as:

Linearizing Eqs.(2.3a-b) gives the (LTI) Model


where the elements of the linearization matrices are defined

as
(3.1a)
(3.1b)
(3.1c)
(3.1d)

Example 3.1: Two Interacting Tanks in Series
Consider the interacting tank heights shown in Figure 3.1
Assumptions
Constant density
Outflow varies linearly with height
Fig. 3.1: Two Interacting tanks in series

Recall,
Accumulation = IN – OUT (3.2a)
(3.2b)
Tank1: (3.2c)
Tank2: (3.2d)
Eqs.(3.2c-d) can be expressed as:

Tank1: (3.2e)
Tank2: (3.2f)

Linearizing the above gives
(3.3a)
(3.3b)
where
(3.3c)
(3.3d)

(3.3d)
(3.3e)
(3.3f)
(3.3g)

Example 3.2: Isothermal (Adiabatic) CSTR
Consider an isothermal CSTR in which a first order irreversible

reaction takes place
Fig. 3.2: Continuous stirred tank reactor (CSTR)

Assumptions
[1] Isothermal condition prevails, i.e., constant temperature
[2] The reaction rate parameters are constant.
[3] Constant volume.
[4] First order reaction wrt A implies
Mole rate of disappearance of A per unit volume=
Mole rate of formation of B per unit volume=
Recall the general material balance for reacting systems
Accumulation = IN – OUT + Gen. – Disap. (2.1a)
The quantity accumulating in the reactor is “moles”

Component material balance on A gives

moles A accum = moles A IN – moles A OUT + moles A Gen.
– moles A Disap. (3.4a)
(3.4b)
Substituting for the reaction rate, we have:
(3.4c)
(3.4d)

Component material balance on B gives

moles B accum = moles B IN – moles B OUT + moles B Gen.
– moles B Disap. (3.4e)
(3.4f)
(3.4g)
(3.4h)

Steady state behavior of the reactor

At steady state: (3.4i)
Eq.(3.4d) then becomes:
(3.4j)
Eq.(3.4h) gives:
(3.4k)

Steady state responses of and to
Rearranging Eqs.(3.4j and 3.4k), we have:
(3.4l)
(3.4m)

Steady state behavior of the reactor

Recall,
(3.4j)
NB:
is called “space velocity”
is called “residence time” or “space time” defined as the
amount of time taken for the reactor volume to be “swept
out” by flow.
Let’s take input variable

As gets large (i.e, ), Eq.(3.4j) can be written as:
(3.4n)
This implies that, the reactant is flowing so fast through the

reactor that there is no time for any conversion of A to B.
As gets small (i.e, ), Eq.(3.4j) can be written as:
(3.4o)

This implies that, at steady state there is a complete

conversion since corresponds to batch reactor and the
reaction is an irreversible reaction.

Plot of dimensionless concentration (CAs/CAfs)
against residence time (V/Fs)
For near complete conversion of
A to B, large volume/feed
(residence time) ratio is needed.
In the design of CSTR, process
economics must be taken into
consideration.
There must trade-off between
capital cost and operating cost.
Large residence time implies high
capital cost and low operating cost
Fig. 3.3: CAs/CAfs versus V/Fs
(complete version means no need for
recycling of unreactant A and vice
versa.

Plot of dimensionless concentration (CBs/CAfs)against space velocity (Fs/V)
Recall,
(3.4p)
Because of high flow rate,

less A is converted to B.
Fig. 3.4a: CAs/CAfs versus Fs/kV Fig. 3.4b: CAs/CAfs versus Fs/kV
Fig.3.4a and b are mirror images of each other
Dynamic behavior of the Isothermal CSTR
Recall,
(3.4d)
(3.4h)
NB: The model Eqns. are nonlinear, hence we linearize:
Let, , ,
In state space, the linearized model will be:

(3.4q)

where
(3.5a)
(3.5b)
(3.5c)
(3.5d)
(3.5e)

(3.5f)
(3.5g)
(3.5h)

The transfer function model
(3.5i)
(3.5j)
where
, , ,
, ,
NB: It is left as an exercise for students how these transfer

functions are obtained.

NB:
There is pole-zero cancellation in (s) since which
reduces the transfer function to first order.
The poles of the system are and , since they are

negative, the CSTR is open-loop stable.

Numerical Example
Consider a CSTR with the following parameters:
, and
The state space Eq.(3.4q) becomes:
(3.4q)
(3.5k)

Dynamic response of CA and CB to small step change in F/V
Comment:
The response of the nonlinear

system matched well that of
the linearized system due to
small step change in (F/V).
Fig. 3.5a: Small step change in F/V of size 0.01

Thick line=nonlinear , dotted=linear
Dynamic response of CA and CB to large positive step
change in F/V
Comment:
The response of the linearized

system deviated greatly from
that of the nonlinear system
due to large positive step
change in (F/V).
Fig. 3.5b: Large positive step change in F/V of size 0.2


Dynamic response of CA and CB to large negative step
change in F/V
Comment:
The response of the linearized

system deviated greatly from
that of the nonlinear system
due to large negative step
change in (F/V).
Fig. 3.5c: Large negative step change in F/V of size 0.2


Example 3.3: Diabatic CSTR
Consider a non-isothermal CSTR in which a first order
irreversible reaction takes place
Fig. 3.6: Non-isothermal CSTR

Assumptions
[1] Perfect mixing
[2] Constant parameter values.
[3] Constant volume.
[4] First order reaction wrt A implies
Mole rate of disappearance of A per unit volume=
The reaction rate per unit volume (Arrhenius Expression)
=
Recall the general material balance for reacting systems
Accumulation = IN – OUT + Gen. – Disap. (2.1a)
The quantities accumulating in the reactor are “moles” and
“enthalpy”

Defining variables and parameters

Component material balance on A gives
moles A accum = moles A IN – moles A OUT + moles A Gen.
– moles A Disap. (3.6a)
(3.6b)
(3.6c)
(3.6d)

Energy balance gives:
Enthalpy accum = Enthalpy IN – Enthalpy OUT + Heat Gen.
by reaction – Heat Disap. by convection (3.6e)
(3.6f)
In state space form, Eqns.(3.6d and f) can be written as:
(3.6g)
(3.6h)

Steady state solution

At steady state ,
(3.6i)
(3.6j)
NB:
Given the model parameters, Eqs.(3.6i and j) can be solved
using “fsolve” subroutine in MATLAB.
This CSTR exhibits “multiple steady states”.



Understanding multiple steady states using heat
generation and heat removal curves
Eq.3.6i can be solved for thus:
(3.6k)
Eq.3.6j can be rewritten thus:

(3.6l)
Multiplying both sides of Eq.3.6l by gives energy
removed and generated in the CSTR thus:

(3.6m)
Heat removed by flow and heat exchanger = heat generated by reaction

(3.6n)
NB:
is a straight line Eq. with reactor temperature ( ) as the
independent variable. The slope of the line is and
the intercept is
Changes in jacket or feed temperature shift the intercept but
not the slope
Changes in UA or F affect both the slope and intercept

(3.6o)
Substituting for CAs gives
(3.6p)
NB:
Eq.3.6p has a characteristic “S” shape for as a function
of reactor temperature.
From Eq.3.6m, a steady state solution exists where there is
intersection of and curves.

Multiple steady states using heat generation and removal curves

Slope(Qrem) Slope(Qgen) Slope(Qrem) Slope(Qgen)
Fig. 3.7: Possible intersection of heat generation and heat

removal curves.

Discussion of Results in Figure 3.7
Fig. 3.7 shows different possible intersections of the heat removal and heat
generation curves. If the slope of the heat removal curve is greater than the
maximum slope of the heat generation curve, there is only one possible
intersection (Fig3.7a)
As the jacket or feed temperature is changed, the heat removal lines shifts to the
left or right, so the intersection can be at a high or low temperature depending
on the value of jacket or feed temperature.
Notice that as long as the slope of the heat removal curve is less than the
maximum slope of the heat generation curve, there will always be the possibility
of three intersections (see Fig.3.7a) with proper adjustment of the jacket or feed
temperature (intercept).

Linearization of CSTR
Recall the nonlinear dynamic state equations
(3.6g)
(3.6h)
The state space equation is given by:
(3.61)
where and
(3.62)
(3.63)

(3.64)
(3.65)
where
(3.66)
(3.67)

Stability of Diabatic CSTR
The stability of the Diabatic CSTR is determined by matrix A,
The characteristics equation is give by:

(3.68)
The stability of the CSTR is determined by the eigenvalues of

A.

Stability of the Diabatic CSTR
Operating Point Eigenvalues Stability
1: kgmol/m3 Stable
311.2K
2: kgmol/m3 Unstable
339.1K
3: kgmol/m3 Stable
368.1K

Multiple steady states using phase plane analysis
Fig. 3.7X: Phase plane plot

for process parameters
case 2:
Stable points(operating
points 1 and 3) are
marked with (o)
Unstable point (operating

point 2) is marked with
(x)

Obtaining transfer function model
The stability of the Diabatic CSTR is determined by matrix A,
Assuming
The transfer function model is obtained from
(3.69)
where
(3.70)
(3.71)

Example 3.4: Absorption Column
(An example of Linear Equilibrium Stage System)
Fig. 3.8: Gas absorption column with n stages

Definition of variables

Modeling Assumptions
 We assume that the major component of the liquid stream is
"inert" and does not absorb into the gas stream.
 We also assume that the major component of the gas stream is
"inert" and does not absorb into the liquid stream.
 It is assumed that each stage of the process is an equilibrium
stage, that is, the vapor leaving a stage is in thermodynamic
equilibrium with the liquid on that stage

The Equilibrium stage
Fig. 3.9: A typical Gas absorption column stage

Solute balance around stage i

The total amount of solute on stage i is the sum of the solute
in the liquid phase and the gas phase=
Recall
Accumulation = IN – OUT (2.1*)
(3.7a)

Assumption I: Since the liquid is much dense than the vapour,

the major contribution to the accumulation term is
Eq.3.7a then becomes:
(3.7b)
Assumption II: The liquid molar holdup is constant

Eq.3.7b can then be written as:
(3.7c)

Equilibrium relationship
(3.7d)
where
gas phase composition in (mole solute/mole inert liquid)
liquid phase composition in (mole solute/mole inert vapor)
the equilibrium parameter
th stage

The modeling equation for any stage i
Substituting for the vapor/liquid equilibrium relationship, we have
(3.7e)
Eq.3.7e can be rewritten in the form
(3.7f)
Eq.3.7f will yield a matrix with tridiagonal structure

The modeling equation for Top stage (Stage 1)

(3.7g)
Where is liquid feed composition.
The modeling equation for Bottom stage (Stage n)

(3.7h)
Where is vapor feed composition.

Problem 1: Develop the model equation for a 5-stage absorption

column and express the equation in a state space form.
(stage1)
(stage2)
(stage3)
(stage4)
(stage5)

Where
State variables =
Input variables = (liquid feed composition) and
(vapor feed composition).
Liquid and vapor flow rates are assumed constant
In matrix form, the equations can be written as:

(3.7i)
Eq.3.7i is now in the state space form

(3.7**)
To determine the steady state values of x, set and

solving for x gives
(3.7j)
Problem 2: Parameters for fifth stage absorption column
Let the liquid feed flowrate L=80 kgmol inert oil/hr, vapor feed
flowrate V=100 kgmol air/hr, equilibrium parameter = 0.5, liquid
feed composition 0.0 kgmol benzene/kgmol inert oil, and
vapor feed composition kgmol benzene/kgmol air. Let's
operate with units of minutes, so L= 4/3 kgmol inert oil/min and
V= 5/3 kgmol air/min. Assume that the liquid molar
holdup for each stage is M = 20/3 kgmol.

The numerical values yield the following matrices

The steady state input is given by:
(3.7j)
The liquid product composition (leaving stage 5 is
The vapor product composition leaving stage 1 is

obtained from linear equilibrium relationship,
kgmol
benzene/kgmol air.

Example 3.4: Ideal Binary Distillation Column
Fig. 3.10: Schematic diagram of a distillation column

Assumption 1: Phase (Vapour/Liquid) Equilibrium

x=mole fraction of the light
component in the liquid phase
y=mole fraction of the light
component in the vapor phase
The vapor phase is richer in

the light component while the
liquid phase is richer in the
Fig. 3.11: Closed loop system with heavy component.
liquid and vapor in equilibrium

Vapour/Liquid equilibrium diagram
For ideal mixtures, the phase
equilibrium relationship is
based on constant relative
volatility. Thus,
(3.7a)
Fig.3.12 is plotted based on a

Fig. 3.12: Vapor/liquid equilibrium
relative volatility,
diagram

What goes on in a typical distillation column tray
The liquid from one tray goes over a
weir and cascades down to the next
tray through a downcomer.
As the liquid moves across a tray, it
comes in contact with the
vapor from the tray below.
Generally, as the vapor from the
tray below comes in contact with
the liquid, turbulent mixing is
promoted.
Assuming that the mixing is perfect,
Fig. 3.13: A typical distillation column sieve
tray
it allows one to model stage as a
lumped parameter system.

Conceptual material balance for a typical stage
Fig. 3.14: Conceptual material balance diagram for a typical stage

Conceptual material balance for the feed stage
Fig. 3.14: Conceptual material balance diagram for the feed stage

Dynamic material balance equations for all stages
except feed, condenser and reboiler
Recall, Accumulation = IN – OUT (3.2a)

Component balance for the liquid phase of a typical stage:
Accumulation= liquid from vapor from Liquid Vapor
tray above tray below leaving leaving
(3.7b)
where, Liquid molar holdup on stage i
Assumption I: Liquid and vapor flowrates are constant from
stage to stage: (3.7c)
(3.7d)
Vapour and liquid balance around the feed stage
Let quality of the feed=liquid percentage of the feed
If the feed is a saturated liquid, then
If the feed is a saturated vapour, then
Vapor molar flow rate leaving
the feed stage
(3.7e)
Liquid molar flow rate leaving

the feed stage
(3.7f)

Total balance around the condenser and reboiler
Condenser
If the condenser is a total one, then
Flowrate of the vapor from = Reflux flow + Distillate flow
the top tray
(3.7g)
Reboiler
A total material balance around the reboiler yields
(3.7h)
=reboiler molar flowrate, bottoms product molar flowrate

Summary of the modeling equations
The rectifying section (Top section above the feed stage)

Liquid molar flowrates (3.7i)
Vapor molar flowrates (3.7j)
The Stripping section (Bottom section below the feed stage)

Liquid molar flowrates (3.7k)
Vapor molar flowrates (3.7l)

Summary of component balance equations
Assumption: Constant liquid phase molar holdup ( )
Overhead receiver component balance
(3.7m)
The rectifying section component balance (from to NF 1)
(3.7n)
The Feed stage component balance ( )
(3.7o)
The stripping section component balance (from to NS 1)
(3.7p)

Summary of component balance equations
Reboiler component balance

(3.7q)

Solving steady state equations
Overhead receiver component balance
(3.7r)
The rectifying section component balance (from to NF 1)
(3.7s)
The Feed stage component balance ( )
(3.7t)
The stripping section component balance (from to NS 1)
(3.7u)
Reboiler component balance
(3.7v)
where

Problem 3: Steady state solution of a 41-stage
distillation column
Consider a 41-state distillation column with the overhead
condenser as stage 1, the feed tray as stage 21 and the
reboiler as stage 41. The following parameters and inputs
apply:
mol/min
mole fraction of light component
mol/min
mol/min
(i.e, saturated liquid feed)

Solution:
From an overall material balance, the bottoms product flow
rate is mol/min
The stripping section flow rate is:

mol/min
The balance around the reboiler yields

mol/min

Steady state composition distribution across the column
For nominal reflux
rate, R=2.706 and
Boilup rate, V=3.206
+1 %
-1 % Overhead composition
(stage 1)=0.99
nominal
Bottoms composition
(stage 41)=0.01
Fig. 3.16: Liquid phase composition (mol fraction of light component) as a

function of stage number. Solid = nominal reflux, dashed= + 1 reflux,
dotted= 1% reflux

Steady state composition distribution across the column
For , Steady state
gain=change in
output/change in
input is
large for R 2.7
small for R 2.7
For , Steady state

gain is
small for R 2.7
large for R 2.7
Fig. 3.17: Steady state input/output relationship

Problem 4: Dynamic response

Consider now the previous problem, with the initial conditions
of the stage compositions equal to the steady-state solution of
Problem 3. The additional parameters needed are for the
dynamic simulation are the molar holdups on each stage. Here
we use the following parameters:
M1=MD=overhead receiver holdup=5mol

M2=feed tray molar holdup=0.5mol
M3=bottoms(reboiler) molar holdup=5mol

Dynamic response of xD and xB to step changes in reflux rate
+1% in R causes
small change in XD
-1% in R causes large

change in XD
+1% in R causes
large change in XB
-1% in R causes small

change in XB
Fig. 3.17: Dynamic response of xD and xB to step changes in R

State space linear distillation column
Recall, linear state space model:
(3.8a)
(3.8b)
Liquid/gas phase equation: (3.8c)

Stage 1(i=1):
(3.8d)
(3.8e)

Rectifying section (i=2:NF – 1)
(3.8d)
(3.8e)
(3.8f)
Feed stage (i=NF)
(3.8g)
(3.8h)
(3.8i)

Stripping section (i=NF+1: NS – 1)
(3.8j)
(3.8k)
(3.8l)
Reboiler stage (i=NS)
(3.8m)
(3.8n)

Linearizing to obtain Matrix B
Stage 1(i=1):
(3.8o)
(3.8p)
Stage (i=2:NS – 1):
(3.8q)
(3.8r)

Bottom Stage (i=NS):

(3.8s)
(3.8t)
Linearizing to obtain Matrix C
If the output variables are the overhead and bottoms
compositions, then:
(3.8u)
for (3.8v)
(3.8w)
for (3.8x)

Obtaining transfer function model
The transfer function model can be obtained by using
(3.8y)
The steady state gain matrix can be obtained thus:

(3.8z)
Multiplicity behavior
Distillation process has been known to demonstrate multiple
steady states.


WEEK 3 MODULE 3 - Chemical Process Systems Modeling

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CHE 509: Process Dynamics

Ayorinde Bamimore, Ph.D.

Consider the general nonlinear model where is a vector of n

(2.2a) state equation

Obafemi Awolowo University 2

(2.2b) output equation

The general nonlinear state space model can be casted as:

Linearizing Eqs.(2.3a-b) gives the (LTI) Model

Obafemi Awolowo University 3

where the elements of the linearization matrices are defined

Obafemi Awolowo University 4

Consider the interacting tank heights shown in Figure 3.1

Fig. 3.1: Two Interacting tanks in series

Obafemi Awolowo University 5

Eqs.(3.2c-d) can be expressed as:

Obafemi Awolowo University 6

Linearizing the above gives

Obafemi Awolowo University 7

Obafemi Awolowo University 8

Consider an isothermal CSTR in which a first order irreversible

Fig. 3.2: Continuous stirred tank reactor (CSTR)

Obafemi Awolowo University 9

Recall the general material balance for reacting systems

Accumulation = IN – OUT + Gen. – Disap. (2.1a)

The quantity accumulating in the reactor is “moles”

Component material balance on A gives

Obafemi Awolowo University 11

Component material balance on B gives

Obafemi Awolowo University 12

Steady state behavior of the reactor

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Steady state responses of and to

Rearranging Eqs.(3.4j and 3.4k), we have:

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Steady state behavior of the reactor

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As gets large (i.e, ), Eq.(3.4j) can be written as:

This implies that, the reactant is flowing so fast through the

As gets small (i.e, ), Eq.(3.4j) can be written as:

Obafemi Awolowo University 16

This implies that, at steady state there is a complete

Obafemi Awolowo University 17

Obafemi Awolowo University 18

Because of high flow rate,

NB: The model Eqns. are nonlinear, hence we linearize:

In state space, the linearized model will be:

Obafemi Awolowo University 20

Obafemi Awolowo University 21

Obafemi Awolowo University 22

NB: It is left as an exercise for students how these transfer

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The poles of the system are and , since they are

Obafemi Awolowo University 24

The state space Eq.(3.4q) becomes:

Obafemi Awolowo University 25

Dynamic response of CA and CB to small step change in F/V

The response of the nonlinear

Fig. 3.5a: Small step change in F/V of size 0.01

The response of the linearized

Fig. 3.5b: Large positive step change in F/V of size 0.2

Obafemi Awolowo University 27

The response of the linearized