Lecture 5

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 5 Thursday
1/24/2013
Block 1: Mole Balances
Block 2: Rate Laws
Block 3: Stoichiometry
Stoichiometric Table: Flow
Definitions of Concentration: Flow
Gas Phase Volumetric Flow Rate
Calculate the Equilibrium Conversion Xe

Reactor Mole Balances

Review Lecture 2
Summary
in terms of conversion, X

Reactor

Batch

Differential

N A0

PBR

dX
t N A0
rAV
0
V

dX
FA 0
rA
dV
dX
FA 0
rA
dW

Integral
X

dX
r AV
dt

CSTR

PFR

Algebraic

X
t

FA 0 X
rA
X

dX
V FA0
rA
0
X

W FA0
0

X
dX
rA

Review Lecture 3

Algorithm
How to find r

fX

Step 1: Rate Law rA g Ci

Step 2: Stoichiometry

Ci h X

Step 3: Combine to get rA f X

Review Lecture 3

Reaction Engineering

Mole Balance

Rate Laws

Stoichiometry

These topics build upon one another

Flow System Stoichiometric Table

Species

Symbol

Reactor Feed

Change

Reactor Effluent

FA0

-FA0X

FA=FA0(1-X)

FB0=FA0B

-b/aFA0X

FB=FA0(B-b/aX)

FC0=FA0C

+c/aFA0X

FC=FA0(C+c/aX)

FD0=FA0D

+d/aFA0X

FD=FA0(D+d/aX)

Inert

FI0=FA0I

----------

FI=FA0I

FT0

Where:

Fi 0 Ci 0 0 Ci 0
y

i0
FA0 C A0 0 C A0 y A0

FT=FT0+FA0X

and

Concentration Flow System C A

FA

d c b
1
a a a

Stoichiometry
FA
Concentration Flow System: C A

Liquid Phase Flow System:

Liquid Systems
FA FA0 1 X
CA

C A 0 1 X

0
CB

etc.
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Flow Liquid Phase

FB FA0
b
b

X
B

A0
B
V
V0
a
a

Liquid Systems
If the rate of reaction were

rA kCAC B

then we would have rA C A0

This gives us rA f X

b
1 X B X
a

FA0
rA
X

Stoichiometry
for Gas Phase Flow Systems
Combining the compressibility factor
equation of state with Z = Z0
P
Stoichiometry: CT
ZRT
P0
CT 0
Z 0 R T0
FT CT
FT 0 CT 0 0

We obtain:
9

FT P0 T
0
FT 0 P T0

Stoichiometry
for Gas Phase Flow Systems
FT 0 F A P T0
FA P T0
C A FA


0 F T P0 T
FT P0 T
0
F0
Since CT 0 FT 0 0 ,

C A FA CT 0

FA P T0

FT P0 T

Using the same method,

10

FB
C B CT 0
FT

P

P0

T0

Stoichiometry
for Gas Phase Flow Systems
The total molar flow rate is:

FT FT 0 FA0X

Substituting FT gives:

FT 0 FA0 X T P0
FA0
T P0
0
0 1
X

FT 0
FT 0
T0 P

T0 P
T P0
T P0
0 1 y A0 X
0 1 X
T0 P
T0 P
Where y A0
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For Gas Phase Flow Systems

FA
Concentration Flow System:C A

Gas Phase Flow System:

CA

FA0 1 X
C 1 X T0 P
FA

A0
1 X T P0
1 X T P0
0
T0 P

12

T P0
0 1 X
T0 P

b
b

FA0 B X
C A0 B X
FB
a
a T0 P

CB

P
T
1 X
1 X
T P0
0
0
T0 P

For Gas Phase Flow Systems

If rA=kCACB

b
B X

1 X
a
2
rA k AC A0
1 AX 1 BX

This gives us
FA0/-rA
13

P T0

P0 T

For Gas Phase Flow Systems

where
d c b
1
a a a
change in total number of moles

mole of A reacted
d c b FA0
1
y A0
a a a FT 0

y A0
change in total number of moles for complete conversion

total number of moles fed to the reactor

14

Example: Calculating the

equilibrium conversion (Xef) for gas
phase reaction in a flow reactor
Consider the following elementary reaction where
KC=20 dm3/mol and CA0=0.2 mol/dm3.
Calculate Equilibrium Conversion or both a batch
reactor (Xeb) and a flow reactor (Xef).

2A B
15

rA k A C A

CB

KC

Gas Flow Example (Xef)

2A B
X eb 0.703

X ef ?
Solution:

Rate Law:

CB
rA k A C

KC

2
A

1
A B
2
16

Gas Flow Example (Xef)

Species

Fed

Change

Remaining

FA0

-FA0X

FA=FA0(1-X)

+FA0X/2

FB=FA0X/2

FT0=FA0

17

FT=FA0-FA0X/2

Gas Flow Example (Xef)

A

FA0

-FA0X

FA=FA0(1-X)

FA0X/2

FB=FA0X/2

Stoichiometry:

0 1 X

Gas isothermal
Gas isobaric

FA0 1 X C A0 1 X
CA

0 1 X
1 X

18

C A0 1 X
FA0 X 2
CB

0 1 X 2 1 X

T=T0
P=P0

Gas Flow Example (Xef)

C 1 X

rA k A A0
1 X

C A0 X

21 X K C

Pure A yA0=1, CA0=yA0P0/RT0, CA0=P0/RT0

1
1
y A0 1 1
2
2
At equilibrium: -rA=0

2 K C C A0
19

X e 1 X e

2
1 X e

Gas Flow Example (Xef)

2 K C C A0

dm 3
mol
0.2 3 8
2 20
mol
dm

1
1
y A 0 1 1
2
2
8

X e 0.5X e 2

1 2X e X e 2

8.5X e 2 17X e 8 0
Flow:
20

X ef 0.757

Recall

Batch: X eb 0.70

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End of Lecture 5

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