Isothermal Reactor Design:

Conversion

Design structure for isothermal reactors

Lecture 5

• 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

2
Reactor Mole Balances Summary
Review Lecture 2

in terms of conversion, X
Reactor Differential Algebraic Integral

X
X
dX dX
Batch N A0 = − 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 ∫
dW 0
− rA′
W 3
Algorithm Review Lecture 3

How to find− r A = f (X )

Step 1: Rate Law − rA = g (Ci )

Step 2: Stoichiometry (Ci ) = h( X )

Step 3: Combine to get − rA = f ( X )

4
Reaction Engineering Review Lecture 3

Mole Balance Rate Laws Stoichiometry

These topics build upon one another

5
Flow System Stoichiometric Table

Species Symbol Reactor Feed Change Reactor Effluent

A A FA0 -FA0X FA=FA0(1-X)
B B FB0=FA0ΘB -b/aFA0X FB=FA0(ΘB-b/aX)
C C FC0=FA0ΘC +c/aFA0X FC=FA0(ΘC+c/aX)
D D FD0=FA0ΘD +d/aFA0X FD=FA0(ΘD+d/aX)
Inert I FI0=FA0ΘI ---------- FI=FA0ΘI
FT0 FT=FT0+δFA0X

Fi 0 Ci 0υ 0 Ci 0 y d c b
Where: Θi = = = = i0 and δ= + − −1
FA0 C A0υ 0 C A0 y A0 a a a

FA
Concentration – Flow System CA =
υ 6
Stoichiometry
FA
Concentration Flow System: C A =
υ
Liquid Phase Flow System: υ = υ0

Liquid Systems
FA FA0 (1 − X )
CA = = = C A0 (1 − X ) Flow Liquid Phase
υ υ0
N B N A0  b   b 
CB = = Θ
 B − X  = C A0  Θ B − X
V V0  a   a 
etc.
7
Liquid Systems

If the rate of reaction were

then we would have

This gives us

8
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 R0T0
FT = CTυ
FT 0 = CT 0υ0
We obtain:
FT P0 T
υ = υ0
FT 0 P T0
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Stoichiometry
for Gas Phase Flow Systems

FA  P   T0  FT 0 FA  P   T0 
A υ
C A F=
=   =    
 FT   P0   T  υ0 FT  P0   T 
υ0  
 F0 
Since CT 0 = FT 0 υ 0 ,

FA  P   T0 
= A υ
C A F= CT 0   
FT  P0   T 

Using the same method,

 FB  P  T0 
C B = CT 0    
 FT  P0  T 
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Stoichiometry
for Gas Phase Flow Systems

The total molar flow rate is: FT = FT 0 + FA0δX

Substituting FT gives:

 FT 0 + FA0δ X  T P0  FA0  T P0
υ υ0 
=  = υ0  1 + δX
 FT 0  T0 P  FT 0  T0 P

T P0 T P0
υ0 (1 + y A0δ X )
= υ0 (1 + ε X )
=
T0 P T0 P

Where ε = y A0δ
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For Gas Phase Flow Systems
FA
Concentration Flow System: CA =
υ

T P0
Gas Phase Flow System: υ = υ 0 (1 + εX )
T0 P

FA FA0 (1 − X ) C (1 − X ) T0 P
CA = = = A0
υ υ 0 (1 + εX )
T P0 (1 + εX ) T P0
T0 P

 b   b 
FA0  Θ B − X  C A0  Θ B − X 
FB  a   a  T0 P
CB = = =
υ υ (1 + εX ) T P0 (1 + εX ) T P0
0
12 T0 P
For Gas Phase Flow Systems
If –rA=kCACB

  b  
 (1 − X )  Θ B − a X   P T  2 
− rA = k AC A2 0    0
 

 (1 + εX ) (1 + εX )  P0 T  
 
This gives us
FA0/-rA

X 13
For Gas Phase Flow Systems
where
d c b
δ = + − −1
a a a
change in total number of moles
δ=
mole of A reacted
 d c b  FA0
ε =  + − − 1 = y A0δ
 a a a  FT 0
ε = y A0δ

change in total number of moles for complete conversion

ε=
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).

 2 CB 
2A ⇔ B − rA = k A C A −
K

 C 

15
Gas Flow Example (Xef)
2A ⇔ B
X eb = 0.703
X ef = ?

Solution:
 2 CB 
Rate Law: − rA = k A C A − 
 K C 

1
A→ B
2
16
Gas Flow Example (Xef)

Species Fed Change Remaining

A FA0 -FA0X FA=FA0(1-X)
B 0 +FA0X/2 FB=FA0X/2
FT0=FA0 FT=FA0-FA0X/2

17
Gas Flow Example (Xef)
A FA0 -FA0X FA=FA0(1-X)
B 0 FA0X/2 FB=FA0X/2
Stoichiometry: Gas isothermal T=T0
Gas isobaric
υ υ0 (1 + ε P=P
= X) 0
FA0 (1 − X ) C A0 (1 − X )
=CA =
υ0 (1 + ε X ) (1 + ε X )
FA0 X 2 C A0 (1 − X )
=CB =
υ0 (1 + ε X ) 2 (1 + ε X ) 18
Gas Flow Example (Xef)
 C (1 − X )  2 C X 
− rA = k A  A0  − A0

 (1 + εX )  2(1 + εX )K C 
Pure A  yA0=1, CA0=yA0P0/RT0, CA0=P0/RT0

1  1
ε = y A0δ = (1) − 1 = −
2  2
At equilibrium: -rA=0

X e (1 + εX e )
2 K C C A0 =
(1 − X e )2
19
Gas Flow Example (Xef)
 dm 3  mol 
2 K C C A0 = 2 20  0.2 3  = 8
 mol  dm 
1  1
ε = y A 0δ = 1 −1 = −
2  2
2
X e − 0.5X e
8=
(1 − 2X e + Xe 2
)
8.5X e 2 −17X e + 8 = 0

Flow: X ef = 0.757 Recall Batch: X eb = 0.70

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End of Lecture 5

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