Lecture 6

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 6 – Tuesday 1/29/2013
Block 1: Mole Balances
Block 2: Rate Laws
Block 3: Stoichiometry
Block 4: Combine

Review of Blocks 1, 2 and 3

Examples : Undergraduate Reactor Experiments
CSTR
PFR
BR
Gas Phase Reaction with Change in
the Total Number of Moles

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Review Lecture 2
Building Block 1: Mole Balances
in terms of conversion, X
Reactor Differential Algebraic Integral

X
X
dX
Batch N A0
dX
  r AV t  N A0 
dt 0
 rAV
t
FA 0 X
CSTR V
rA
X
dX dX
PFR FA 0  rA V  FA0 
dV  0
 rA

X
X
dX dX
PBR
 FA 0   rA W  FA0 
3 dW 0
 rA
W
Review Lecture 3
Building Block 2: Rate Laws
Power Law Model:
 rA  kC C   α order in A
A B
β order in B
Overall Rection Order  α  β
2 A  B  3C
A reactor follows an elementary rate law if the reaction
orders just happens to agree with the stoichiometric
coefficients for the reaction as written.
e.g. If the above reaction follows an elementary rate law
 rA  k AC C B
2
A

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2nd order in A, 1st order in B, overall third order
Review Lecture 4

Building Block 3:
Stoichiometry

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Review Lecture 5
Building Block 4: Combine

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Review Lecture 5

Building Block 4:
Combine

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 Today’s lecture
 Example for Liquid Phase Undergraduate Laboratory
Experiment
(CH2CO)2O + H2O  2CH3COOH
A + B  2C
Entering
Volumetric flow rate v0 = 0.0033 dm3/s
Acetic Anhydride 7.8% (1M)
Water 92.2% (51.2M)
Elementary with k’ 1.95x10-4 dm3/(mol.s)

Case I CSTR V = 1dm3

Case II PFR V = 0.311 dm3

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 Today’s lecture
 Example for Gas Phase : PFR and Batch Calculation

2NOCl  2NO + Cl2
2A  2B + C
Pure NOCl fed with CNOCl,0 = 0.2 mol/dm3 follows an
elementary rate law with k = 0.29 dm3/(mol.s)
Case I PFR with v0 = 10 dm3/s
Find space time, with X = 0.9
Find reactor volume, V for X = 0.9
Case II Batch constant volume
Find the time, t, necessary to achieve 90%
conversion. Compare and t.

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 Part 1: Mole Balances in terms of
Conversion
Algorithm for Isothermal Reactor Design
1. Mole Balances and Design Equation
2. Rate Laws
3. Stoichiometry
4. Combine
5. Evaluate
A. Graphically (Chapter 2 plots)
B. Numerical (Quadrature Formulas Chapter 2 and
appendices)
C. Analytical (Integral Tables in Appendix)
D. Software Packages (Appendix- Polymath)

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 CSTR Laboratory Experiment
Example: CH3CO2 + H20  2CH3OOH

C A0  1M
C B 0  51.2 M
X?
V  1 dm 3
dm 3
 0  3.3 10 3
s
 2C
A+B
FA0 X
1) MoleBalance:         CSTR: V 
11  rA
 CSTR Laboratory Experiment
2) Rate Law:  rA  k AC AC B

3) Stoichiometry:
A FA0 -FA0X FA=FA0(1-X)
B FA0ΘB -FA0X FB=FA0(ΘB-X)

C 0 2FA0X FC=2FA0X

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 CSTR Laboratory Experiment
FA FA0 1  X 
CA    C A 0 1  X 
 0

FA0   B  X 
CB   C A0   B  X 
0

51.2
B   51.2
1

C B  C A0  51.2  X   C A0  51.2  C B 0

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 CSTR Laboratory Experiment
 rA  k ' C B 0 C A0 1  X   kC A0 1  X 

k

0 kC A0 X V kX V kX
V    
C A 0 1  X   0 1  X   0 1  X 

k
X 
1  k

3.03
X   0.75
4.03
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 PFR Laboratory Experiment
A + B  2C
dm 3
0.00324 0.311 dm 3 X ?
s

1) Mole Balance: dX  rA

 dV FA0

2) Rate Law:  rA  kC AC B

3) Stoichiometry: C A  C A 0 1  X 
CB  CB 0
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 PFR Laboratory Experiment
4) Combine:  rA  k ' C B 0C A0 1  X   kC A0 1  X 
dX kC A0 1  X 

dV C A0 0
dX k
 dV  kd
1  X   0
1
ln  k
1 X
X  1  e  k
V 0.311dm3
   96.0 sec k  0.01 s 1
0 0.00324 dm sec
3

16 X  0.61
 Gas Flow PFR Example
2 NOCl  2 NO + Cl2
2A  2B + C
dm 3 dm3 mol
 0  10 k  0.29 C A0  0.2
s mol  s L
T  T0 P  P0 X  0.9 V ?

1) Mole Balance: dX  rA

  dV FA0

2) Rate Law:  rA  kC A2

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 Gas Flow PFR Example
3) Stoichiometry:    0  1  X 
(Gas Flow)
C A 0 1  X 
CA 
 1  X 
A  B + ½C
kC A2 0 1  X 
2
4) Combine:  rA 
 1  X  2
kC 1  X 
2 2
dX
 A0
dV C A00 1  X  2
Da
X
1  X 2 V
kC A0 kC A0V  
18`1
 0 1  X  2 dX  
0
0
dV 
0
 kC A0
 Gas Flow PFR Example

  2 1    ln 1  X    X 
kC A0 2  1    2
X
1 X
1 1
  y A0  1   
2 2

kC A0  17.02

17.02
  294 sec
kC A0

V  V0  2940 L
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 Constant Volume Batch Example
Gas Phase 2A  2B + C t=?

1) Mole Balance: dX   rAV0   rA   rA

dt N A0 N A0 V0 C A0

2) Rate Law:  rA  kC A2

3) Stoichiometry: V  V0
(Gas Flow)
N A 0 1  X 
CA   C A 0 1  X 
V0
 rA  kC A2 0 1  X 
2
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 Constant Volume Batch Example

dX kC 1  X 
2 2
4) Combine:  kC A0 1  X 
2
 A0
dt C A0
dX
 kC A0 1  X 
2

dt
dX
 kC A0 dt
1  X  2

1
 kC A0t
1 X

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t  155 sec
 Heat Effects

Isothermal Design

Stoichiometry

Rate Laws

Mole Balance

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 End of Lecture 6

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