Week 2

Week 2
Chemical Reaction Engineering (CRE) is the

field that studies the rates and mechanisms of
chemical reactions and the design of the reactors in
which they take place.
Lecture 3 3/03/2015
Review of Lecture 1
Definition of Conversion, X
Develop the Design Equations in Terms of X
Size CSTRs and PFRs given rA= f(X)
Conversion for Reactors in Series
Review the Fall of the Tower of CRE
Reactor
Differential
Algebraic
Integral
NA
Batch
FA 0 FA
V
rA
CSTR
PFR
dN A
t
rV
N A0 A
dN A
rAV
dt
NA
dFA
rA
dV
FA
dFA
F drA
A0
FA
V
Example 1-1
Given the following information, Find V
dm3
0 10
min
CA 0
FA 0 0CA 0
V ?
Liquid phase
0
FA 0CA
dm
0 10
min
CA 0.1CA 0
FA C A
(1) Mole Balance:

FA 0 FA 0CA 0 0CA 0 CA 0 CA
V
rA
rA
rA
(2) Rate Law:
rA kCA
(3) Stoichiometry:
CA
5
FA
FA
(4) Combine:
V
0 CA 0 CA
kCA
(5) Evaluate:
CA 0.1CA 0
10dm 3
CA 0 0.1CA 0 101 0.1
3
V min
dm
1
0.23min
0.1CA 0 0.230.1
900
V
391 dm 3
2.3
6
Example 1-2 How Large Is it?

Consider the liquid phase cis - trans isomerization of 3-butene,
which we will write symbolically as
A
B
The first order (-rA = kCA) reaction is carried out in a tubular
reactor in which the volumetric flow rate, , is constant, i.e.,
= 0
1. Sketch the concentration profile.
2. Derive an equation relating the reactor volume to the entering and
exiting concentrations of A, the rate constant k, and the volumetric
flow rate .
3. Determine the reactor volume necessary to reduce the exiting
concentration to 10% of the entering concentration when the
volumetric flow rate is 10 dm3/min (i.e., liters/min) and the specific
reaction rate, k. is 0.23 min-1.
7
Example 1-3
A 200-dm3 constant-volume batch reactor is pressurized to 20 atm with
a mixture of 75% A and 25% inert. The gas-phase reaction is carried
out isothermally at 227 C.
V = 200-dm3
P = 20 atm
T = 227 C
a. Assuming that the ideal gas law is valid, how many moles of A
are in the reactor initially? What is the initial concentration of A?
b. If the reaction is first order:
Calculate the time necessary to consume 99% of A.
c. If the reaction is second order:
Calculate the time to consume 80% of A. Also calculate the

pressure in the reactor at this time if the temperature is 127 C.
Conversion
and
Reactor Sizing
9
Consider the generic reaction

a AbB
c C d D
Choose limiting reactant A as basis of calculatio n
b
c
d
A B
C D
a
a
a
Define conversion, X
moles A reacted
X
moles A fed
10
Moles A Moles A Moles A

remaining initially reacted
NA
N A0
N A0 X
NA
N A0 (1 X )
dN A
rAV
dt
dN A
( rA )V
dt
11

remaining initially reacted
NA
N A0
N A0 X
NA
N A0 (1 X )
dN A 0 N A0 dX
dN A
dX
N A0
rAV
dt
dt
12
dN A 0 N A0 dX
dN A
dX
N A0
rAV
dt
dt
dN A
rAV
d
N A0
Integrating
X
dX
t N A0
rAV
0
13
t 0 X 0
t t X X
The necessary t to achieve conversion X.
Steady State
dN A
0
dt
Well Mixed
FA 0 FA
V
rA
r dV r V
A
14

leaving entering reacted
FA
FA0
FA0 X
FA0 FA rAdV 0
V
FA 0 FA 0 FA 0 X
FA0 X
V
rA
15
rA
CSTR volume necessary to achieve conversion X.
dFA
rA
dV
FA FA0 FA0 X
Steady State
dFA 0 FA0 X
dX rA
dV FA0
16
V 0 X 0
V V X X
Integrating
X
FA0
V
dX
rA
0
PFR volume necessary to achieve conversion X.
17
Reactor
Differential
Algebraic
Integral
Batch
N A0
CSTR
PFR
dX
rAV
0
t N A0
dX
r AV
dt
dX
FA 0
rA
dV
FA 0 X
rA
X
V FA0
0
dX
rA
X
PBR
18
dX
FA 0
rA
dW
W FA0
0
dX
rA
Reactor Sizing
Given rA as a function of conversion, -rA= f(X), one
can size any type of reactor. We do this by constructing
a Levenspiel plot. Here we plot either (FA0/-rA) or
(1/-rA) as a function of X. For (FA0/-rA) vs. X, the
volume of a CSTR and the volume of a PFR can be
represented as the shaded areas in the Levenspiel Plots
shown as:
FA0
g( X )
rA
19
FA 0
rA
20
FA 0
Area = Volume of CSTR
rA
FA0
X 1
V
rA X1
X1
21
Area = Volume of PFR
FA 0
rA
V
X1
22
X1
FA 0
dX
rA
23
Numerical Evaluations of Integrals

The integral to calculate the PFR volume can be evaluated using
method as Simpsons One-Third Rule: (See Appendix A.4)

1
FA0
x
4
1
dX
FA0
r
3
r
(
0
)
r
(
X
/
2
)
r
(
X
)
A
A
A
A
1
rA ( X 2 )
1
rA
1
rA ( X 1 )
1
rA (0)
24
X1
X2
Other numerical methods are:

Trapezoidal Rule (uses two data
points)
Simpsons Three-Eights Rule (uses
four data points)
Five-Point Quadrature Formula
To illustrate the design of a series of

reactors, we consider the isothermal
gas-phase isomerization
A - B
We are going to the laboratory to
determine the rate of chemical reaction
as a function of the conversion of
reactant A.
The laboratory measurements given in
Table 2-1 show the chemical reaction
rate as a function of conversion. The
temperature was 500 K, the total
pressure was 830 kPa (8.2 atm), and the
initial charge to the reactor was pure A.
25
Example 1
Table 2.1 Raw Data
X
0
-rA(mol/m3.s)
0.450
0.1
0.2
0.4
0.370
0.300
0.195
0.6
0.7
0.8
0.113
0.079
0.050
Given: rA as a function of conversion, one can also design any

sequence of reactors in series by defining X:
total moles of A reacted up to point i
Xi
moles of A fed to first reactor
Only valid if there are no side streams.

Molar Flow rate of species A at point i:
FAi FA0 X i
26
27
Reactor 1:
FA1 FA0 FA0 X1
FA0 FA1 FA0 FA0 FA0 X 1 FA0 X 1

V1
rA1
rA1
rA1
FA 0
rA
28
V1
X1
Reactor 2:
X2
FA0
V2
dX
rA
X1
V2
FA0
rA
X1
29
X2
Reactor 3:
FA2 FA3 rA3V3 0
FA0 FA0 X 2 FA0 FA0 X 3 rA3V3 0

V3
FA 0 X 3 X 2
rA 3
V3
FA 0
rA
30
X1
X2
X3
31
Space time is the time necessary to process 1 reactor volume

of fluid at entrance conditions.
32
KEEPING UP
The tower of CRE, is it stable?
33
Reaction Engineering
Mole Balance
Rate Laws
These topics build upon one another.
34
Stoichiometry
Heat Effects
Isothermal Design
Stoichiometry
Rate Laws
Mole Balance
CRE Algorithm
35
Mole Balance
Rate Laws
Be careful not to cut corners on any of the

CRE building blocks while learning this material!
36
Heat Effects
Isothermal Design
Stoichiometry
Rate Laws
Mole Balance
37
Otherwise, your Algorithm becomes unstable.

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Week 2

Chemical Reaction Engineering (CRE) is the

(1) Mole Balance:

(2) Rate Law:

Example 1-2 How Large Is it?

Calculate the time to consume 80% of A. Also calculate the

Consider the generic reaction

Moles A Moles A Moles A

Moles A Moles A Moles A

The necessary t to achieve conversion X.

Moles A Moles A Moles A

CSTR volume necessary to achieve conversion X.

Area = Volume of CSTR

Area = Volume of PFR

Numerical Evaluations of Integrals

method as Simpsons One-Third Rule: (See Appendix A.4)

Other numerical methods are:

To illustrate the design of a series of

Given: rA as a function of conversion, one can also design any

Only valid if there are no side streams.

FA1 FA0 FA0 X1

FA0 FA1 FA0 FA0 FA0 X 1 FA0 X 1

FA2 FA3 rA3V3 0

FA0 FA0 X 2 FA0 FA0 X 3 rA3V3 0

Space time is the time necessary to process 1 reactor volume

These topics build upon one another.

Be careful not to cut corners on any of the

Otherwise, your Algorithm becomes unstable.

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