Modelling & Simulation of

Chemical Engineering Systems

‫ تمثيل األنظمة الهندسية على الحاسب اآللى‬: ‫ هعم‬501

Department of Chemical Engineering

King Saud University
 LECTURE #3
Examples of Lumped
Parameter Systems
 Last Lecture
• Conservation Laws; mass, momentum ,energy
• Assumptions
• Macroscopic & microscopic balances
• Transport rates
• Thermodynamic relations
• Phase Equilibrium
• Chemical kinetics
• Degree of Freedom
• Examples of Mathematical Models for Chemical Processes
Conservation Laws:
General Form
Conservation laws describe the variation of
the amount of a “conserved quantity” within
the system over time:

 rate of   rate of   rate of   rate of 

       
 accumulation   flow of   flow of   generation of 
 of conserved    conserved    conserved    conserved 
       
 quantity   quantity   quantity   quantity 
       
 within system  into system  from system  within system
(1.1)
Conserved Quantities

Typical conserved quantities:

• Total mass (kg)
• Mass of an individual species (kg)
• Number of molecules/atoms (mol)
• Energy (J)
• Momentum (kg.m/s)
 Examples of Mathematical Models for
Chemical Processes
Lumped Parameter Systems

• Example 1. Liquid Storage Tank

• Our objective is to develop a model for
the variations of the tank holdup, i.e.
volume of the tank

Ff
f V
Fo
o
Example 1. Liquid Storage Tank Assumptions

• Perfectly mixed (Lumped) 

density of the effluent is the
same as that of tank content.
• Isothermal

Ff
f V
Fo
o
 Example 1. Liquid Storage Tank Model

Rate of mass accumulation = Rate of mass in - rate of mass out

m t t  m t   f Ff t  o Fo t
m m t
lim t t
  f Ff  o Fo
t
dm d ( V )
   f Ff  o Fo Ff
f V
dt dt Fo
o
Example 1. Liquid Storage Tank Model

• Under isothermal conditions we assume that the density of the

liquid is constant.
dV
 F f  Fo
dt
dL
A  F f  Fo
dt
 Example 1. Liquid Storage Tank Model
Degree of Freedom

• Parameter of constant values: A

• Variables which values can be externally fixed
(Forced variable): Ff
• Remaining variables: L and Fo
• Number of equations: 1
• Number of remaining variables – Number of
equations = 2 – 1 = 1

Fo   L
 Example 2. Isothermal CSTR

• Our objective is to develop a model for the variation

of the volume of the reactor and the concentration of
species A and B.
• a liquid phase chemical reactions taking place:

k
A
 B
Ff
f
CAf V Fo
CBf o
CAo
CBo
Example 2. Isothermal CSTR : Assumptions

• Perfectly mixed
• Isothermal
• The reaction is assumed to
be irreversible and of first
order. Ff
f
CAf V Fo
CBf o
CAo
CBo
 Example 2. Isothermal CSTR : Model

• Component balance
– Flow of moles of A in:
Ff CAf
– Flow of moles of A out:
Fo CAo
– Rate of accumulation:
dn d (VC A )

dt dt
– Rate of generation: -rV

where r (moles/m3s) is the rate of reaction.

Example 2. Isothermal CSTR : Model

d (VC A )
 F f C Af  Fo C A  rV
dt
d (VC A ) d (C A ) d (V )
V  CA  F f C Af  Fo C A  rV
dt dt dt

d (C A )
V  Ff ( C Af  C A )  kC AV
dt
Example 2. Isothermal CSTR : Degree of Freedom

• Parameter of constant values: A

• (Forced variable): Ff and CAf
• Remaining variables: V, Fo, and CA
• Number of equations: 2
• The degree of freedom is
f= 3 − 2 =1
The extra relation is obtained by the relation
between the effluent flow Fo and the level in
open loop
 Example 3. CSTR Example

• A+BP
• Two streams are feeding the reactor. One
concentrated feed with flow rate F1 (m3/s) and
concentration CB1 (mole/m3) and another dilute
stream with flow rate F2 (m3/s) and concentration
CB2 (mole/m3). The effluent has flow rate Fo (m3/s)
and concentration CB (mole/m3). The reactant A is
assumed to be in excess.
• The reaction rate: F ,C 1 B1 F ,C 2 B2

k1CB
r ( mole / m 3 .s )
(1  k2CB ) 2
V
Fo, CB
 Example 3. CSTR Example

• Assumptions: Isothermal, Constant

density
• Total mass balance:
dL
A  F1  F2  Fo
dt
• Component B balance:
d (CB ) k1CB
V  F1 ( CB1  CB )  F2 ( CB 2  CB )  V
dt (1  k2CB ) 2
 Example 4. Stirred Tank Heater

• The liquid enters the tank with a flow rate Ff (m3/s),

density f (kg/m3) and temperature Tf (K). It is
heated with an external heat supply of temperature
Tst (K), assumed constant. The effluent stream is of
flow rate Fo (m3/s), density o (kg/m3) and
temperature T(K). Our objective is to model both the
variation of liquid level and its temperature
Ff , Tf , f

Q
L

Fo , To , o

Tst
Heat supply
 Example 4. Stirred Tank Heater

Ff , Tf , f
f Ff ( U~  K~  ~
f f f )
 ~ ~ ~
d V (U  K  ) 
dt

Flow work: Ff Pf Q
L

Fo , To , o

~ ~ ~
Tst o Fo(Uo  Ko  o )
the rate of energy Heat supply Flow work: Fo Po
generation is
Qe  Qr  (Wo  Fo Po  F f Pf )
Example 4. Stirred Tank Heater

 ~ ~ ~
d V (U  K  ) 
~ ~

~ ~ ~

~
  f F f U f  K f   f  o Fo U o  Ko  o  
dt
 Qe  Qr  (Wo  Fo Po  F f Pf )

~ ~ ~
d V (U  K  )  ~ ~
 ~
~ ~

~
  f F f U f  K f   f  o Fo U o  Ko  o 
dt
Po Pf
 Qe  Qr  Wo  Foo  Ff  f
o f

 ~ ~ ~
d V (U  K   )  ~
 ~ ~ ~
 ~
 ~ ~ ~
  f F f U f  Pf V f  K f   f   o Fo U o  PoVo  K o   o 
dt
 Qe  Qr  Wo

 ~ ~ ~
d V (U  K  )  ~ ~
 ~
 ~ ~
 ~

  f F f h f  K f   f  o Fo ho  K o  o  Qe  Qr  Wo
dt
 Example 4. Stirred Tank Heater

• We can neglect kinetic energy unless the flow velocities are

high.
• We can neglect the potential energy unless the flow difference
between the inlet and outlet elevation is large.
• All the work other than flow work is neglected, i.e. Wo = 0.
• There is no reaction involved, i.e. Qr = 0.


d VU
~
 ~ ~
  f F f h f  o Foho  Qe
dt
 Example 4. Stirred Tank Heater

~ ~
h  Cp(T  Tref )

C p

~ d V (T  Tref )  ~ ~
 F f C p (T f  Tref )  FoC p (T  Tref )  Qe
dt
~ d LT  ~ ~
C p A  F f C pT f  FoC pT  Qe
dt
d LT  d L  d T 
A  AT  AL
dt dt dt

dT Q
AL  T ( F f  Fo )  F f T f  FoT  ~e
dt C p
dT Q
AL  F f (T f  T )  ~e
dt C p
 Example 4. Stirred Tank Heater

• The stirred tank heater is modeled,

then by the following coupled ODE's:

dL
A  F f  Fo
dt
dT Q
AL  F f (T f  T )  ~e
dt C p

L(ti) = Li and T(ti) = Ti

 Example 4. Stirred Tank Heater
Degree of Freedom

•Parameter of constant values: A,  and Cp

•(Forced variable): Ff and Tf
•Remaining variables: L, Fo, T, Qe
•Number of equations: 2
•The degree of freedom is therefore,
4−2=2
Qe = UAH (Tst−T ) , Fo   L
 Example 5. Non-Isothermal CSTR

• The reaction A  B is exothermic and the heat generated in the

reactor is removed via a cooling system as shown in figure 2.7.
The effluent temperature is different from the inlet temperature
due to heat generation by the exothermic reaction.
• The dependence of the rate constant on the temperature:
r=kCA = koe-E/RTCA

Ff , CAf , Tf

Qe V Fo, CA, T
 Example 5. Non-Isothermal CSTR

• The general energy balance for macroscopic systems applied to the

CSTR yields, assuming constant density and average heat capacity
• The rate of heat exchanged Qr due to reaction is given by:
Qr = −(Hr) V r

C p

~ d V (T  Tref )  ~ ~
 F f C p (T f  Tref )  FoC p (T  Tref )  Qr  Qe
dt
~ dT ~
C pV  F f C p (T f  T )  Qr  Qe
dt
 Example 5. Non-Isothermal CSTR

• The non-isothermal CSTR is modeled by three ODE's:

dV
 F f  Fo
dt
d (C A )
V  F f ( C Af  C A )  rV
dt
~ dT ~
C pV  F f C p (T f  T )  (H r )Vr  Qe
dt
r = koe-E/RTCA

V(ti) = Vi T(ti) = Ti and CA(ti) = CAi

Example 6. Single Stage Heterogeneous Systems:
Multi-component flash drum

• A multi-component liquid-vapor separator. The feed consists of

Nc components with the molar fraction zi (i=1,2… Nc). The feed
at high temperature and pressure passes through a throttling
valve where its pressure is reduced substantially. As a result,
part of the liquid feed vaporizes. The two phases are assumed
to be in phase equilibrium. Fv
yi
P, T, Vv
Fo
zi
To
Po VL L FL
xi
 Example 6. Single Stage Heterogeneous
Systems: Multi-component flash drum

• Assumption: Since the vapor volume is generally small neglect

the dynamics of the vapor phase and concentrate only on the
liquid phase
• For liquid phase: Total mass balance:
d (  LVL )
  f F f   L FL   v Fv
dt
• Component balance (i=1,2,….,Nc-1) :
d (  LV L x i )
  f F f z i   L FL xi   v Fv y i
• Energy balance: dt

~
d (  LVL h ) ~ ~ ~
  f Ff h f   L FL h  v Fv H
dt
 Example 6. Single Stage Heterogeneous
Systems: Multi-component flash drum

• Liquid-vapor Equilibrium (i=1,2,….,Nc) xi Pi s

yi 
• P
Nc

x
Nc

y
i 1
i 1 i 1
i 1

• Physical Properties
L = f(xi,T,P) v = f(yi,T,P)
h = f(xi,T) H = f(yi,T)
 Example 7. Reaction with Mass Transfer

• The reactant A enters the reactor as Fv

a gas and the reactant B enters as a
liquid. The gas dissolves in the liquid
where it chemically reacts to
produce a liquid C. The product is
drawn off the reactor with the
effluent FL. The un-reacted gas
V
vents of the top of the vessel. The
CA
reaction mechanism is given as FL CB
follows: Liquid out 
FB
A+BC CBo
B Liquid in

FA
A
Example 7. Reaction with Mass Transfer

Assumptions: Fv
• Perfectly mixed reactor
• Isothermal operation
• Constant pressure, density, and holdup.
• Negligible vapor holdup.
• mass transfer of component A from the bulk
gas to the bulk liquid is approximated by the V
CA
following molar flux: FL CB
NA = KL (C*A − CA) FB
Liquid out 
where KL is mass transfer coefficient CA*is gas CBo
concentration at gas-liquid interface B Liquid in
CA is gas concentration in bulk liquid
FA
A
 Example 7. Reaction with Mass Transfer

• Liquid phase: Fv

dV
  B FB  M A Am N A  FL
dt
dC A
V  Am N A  FLC A  rV V
dt CA
FL CB
dCB Liquid out 
V  FBCBo  FLCB  rV FB
dt CBo
B Liquid in

Vapor phase: FA
A

Fv = FA − MA Am NA/A