Modeling & Simulation in

Chemical Engineering
Prerequisite: CHE 232
Lecture(2)
 Fundamentals of Modeling

1- basis:

 It is the base of mathematical model

 Basis is the fundamental law may be physical or chemical
• Continuity
• Energy equation
• Equation of motion
• Transport equation
• Equilibrium
• Chemical Kinetics
 how to make a model for each case?

2- Assumptions:

Assumptions come from experience and practice, but we can conclude from our
case the following assumptions:

 Perfect mixing → CSRT , mixers, complete mixing.

 Isothermal → no mention for temperature, no change in temperature, no
heating and no cooling
 Constant density → ρ is given
 First order reaction → no mention for the order of reaction

3- Mathematical consistency of model:

it is the construction step of the mathematical model and we must be sure of

 Check the units of system/equation ( each term of equation has the same unit)
 Check the degree of freedom(F); F=0.0
(no of equations = no of variables)

4- Solution of model equation:

it is the model simulation by matlab

5- verification:

To prove that model describes our real situation.

 Fundamental laws: (basis)
1- Continuity equation

F = A v = constant
Where:
F= volume flow rate,
A= flow area, and
v= flow velocity

At this time, the distance covered by the fluid will be->

Δx1 = v1Δt
the volume of the fluid that will flow into the pipe will be-c

V = A1 Δx1 = A1 v1 Δt

mass (m) = Density (ρ) × Volume (V).

Δm1 = ρ1A1v1Δt
Δm1/Δt = ρ1A1v1 Δm2/Δt = ρ2A2v2

ρ1A1v1 = ρ2 A2v2 =constant

ρ1 F 1 = ρ2 F 2
 Types of continuity equation:

1- total continuity equation(mass balance)

[ mass flow into system] – [mass flow out system]=

[ time rate of change of mass inside system]

• Units of each term of equation (mass/time); Mass(g, kg, ton, lbm) & time
(min, hr., sec, year , day)

• This equation is applied for all types of system( reactive or non reactive)

2- Component continuity equation (component mass balance)

• It is used in case of chemical reaction, reactor, CSTR, chemical equation

• It applied for reactants and products

Based on reactant:
[flow of moles of Jth component into system] – [flow of moles of Jth component out
system
– [ rate of formation of moles of Jth component from chemical reaction]
=
[ time rate of change of moles of Jth component inside system

Based on product:
[flow of moles of Jth component into system] – [flow of moles of Jth component out
system
+ [ rate of formation of moles of Jth component from chemical reaction]
=
[ time rate of change of moles of Jth component inside system

Note: what is the Jth ?

It is the component may be ( reactant or product) A→B
A is reactant, B is product ( mole/time), (gmole, lbmole, kmole/ min, sec, hr., year)
Note: When you can apply total or component continuity on macroscopic
or microscopic system.

Microscopic: in which we apply equations on definite &finite size.

Macroscopic: in which we apply equations on all the process.

Note that:
• for total continuity equation
[ time rate of change of mass inside system]= Accumulation= (dm/dt)

• for component continuity equation

[ time rate of change of moles of Jth component inside system=Accumulation = (dn/dt)

• For the steady state: Accumulation = 0.0

Example(1):

Consider the tank of perfectly mixed liquid shown in the figure into which
flows, a liquid stream at a volumetric rate F₀ (ft3/min) or (m3/min) and with
density ρ₀(lbm/ft3) or (kg/m3). The volumetric hold up of liquid in tank is V
(ft3 )or(m3), and its density is ρ. The volumetric flow rate from the tank is
F, and the density of outflowing stream is the same as that of tank’s
contents.

ρ₀,
F₀
ρ,
V

ρ,
F
Required:
1. Determine system?
2. Write clearly all assumptions?
3. Write the total continuity equation?
4. Determine type of mathematical model?
Modeling & Simulation in
Chemical Engineering
Prerequisite: CHE 232
Lecture(3)
Example(1):

Consider the tank of perfectly mixed liquid shown in the figure into which
flows, a liquid stream at a volumetric rate F₀ (ft3/min) or (m3/min) and with
density ρ₀(lbm/ft3) or (kg/m3). The volumetric hold up of liquid in tank is V
(ft3 )or(m3), and its density is ρ. The volumetric flow rate from the tank is
F, and the density of outflowing stream is the same as that of tank’s
contents.

ρ₀,
F₀
ρ,
V

ρ,
F
Required:
1. Determine system?
2. Write clearly all assumptions?
3. Write the total continuity equation?
4. Determine type of mathematical model?
• System: is the all liquid phase in tank( Macroscopic system)

• Basis: no chemical reaction → we will apply total continuity equation

• Assumption:
1-perfectly mixed → homogenous
2-The density of outflowing stream is the same as that of tank contents
3- isothermal→(constant temperature)

• Mathematical model consistency:

[ mass flow into system] – [mass flow out system]=

[ time rate of change of mass inside system] → (1)

• mass flow into system= F₀(m3/min) ρ₀(kg/m3) →(kg/min) → (2)

• mass flow out of system= F (m3/min) ρ (kg/m3) →(kg/min)→ (3)

• Time rate of change of mass inside system

= dV(m3)/dt (min) →(kg/min → (4)

time in equation (4) is the only independent variable

F₀ρ₀ - Fρ =d(ρv)/dt

• Type of mathematical Model:

Mathematical- deterministic, can be described by ordinary or partial

differential equation
Example(2):

Consider the same tank of perfectly mixed liquid that we used in example
(1), except that a chemical reaction takes place in the liquid in the tank . The
system is now a CSTR (continuous stirred- tank reactor) as shown in Fig.
Component A reacts irreversibly and at a specific reaction rate k to form
product , component B
A→B
Let the concentration of component A in the inflowing feed stream be CA0
(moles of A per unit volume). And in the reactor CA. assuming a simple first
order reaction , the rate of consumption of reactant A per unit volume will
be directly proportional to the instantaneous concentration of A in the tank.

Required:
1- write clearly all assumption
Find the change of CA, CB with time OR make component balance on A, B

F0, CA0 , CB0, ρ₀

V, CA , CB, ρ

F, CA , CB, ρ

Solution

Basis:
Due to chemical reaction→ component continuity equation

Assumption:
1. Perfect mixing( concentration of reactant inside = outside)
2. First order reaction
3. Isothermal(constant temp)
4. Constant volume of reactor
Based on reactant:

[flow of moles of Jth component into system] – [flow of moles of Jth component out
system
– [ rate of formation of moles of Jth component from chemical reaction]
=
[ time rate of change of moles of Jth component inside system

• Flow of moles of A into system = F0 CA0 (moles/time)

• Flow of moles of A out of system = F CA (moles/time)

• Rate formation of A from chemical reaction = - r v (moles/time)

Note: rate of reaction for first order reaction

→ - rv (reactants)
→ + rv (product)
where
r : rate of reaction(mole/vol. time)
V : volume of reactor
r=kC →
Where:
C: concentration of reactant(mole/vol)
K: specific reaction rate(time-1)

• Rate formation of A from chemical reaction = k CA v

• Time rate of change of A inside system= d(CA v)/dt)

F0 CA0 – F CA - k CA v = d(CA v)/dt)

↓
Mathematical model
Based on productt:

[flow of moles of Jth component into system] – [flow of moles of Jth component out
system
+ [ rate of formation of moles of Jth component from chemical reaction]
=
[ time rate of change of moles of Jth component inside system

• Flow of moles of B into system = F0 CB0 (moles/time)

• Flow of moles of B out of system = F CB (moles/time)

• Rate formation of B from chemical reaction = - r v (moles/time)= K CA V

• Time rate of change of A inside system= d(CB v)/dt)

F0 CB0 – F CB + k CA v = d(CB v)/dt)

↓
Mathematical model