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ChE441 Conversion

# ChE441 Conversion

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# Ch E 441: Chemical Kinetics

and Reaction Engineering

Reaction Conversion
David A. Rockstraw, Ph.D., P.E.
New Mexico State University
Chemical Engineering
Reaction Conversion
• Consider the general reaction;

• on a “per mole of A basis”…
dD cC bB aA + ÷ +
D
a
d
C
a
c
B
a
b
A
|
.
|

\
|
+
|
.
|

\
|
÷
|
.
|

\
|
+
Reaction Conversion
• The conversion of A (X
A
) is defined as:
fed A moles
reacted A moles
X
A
÷
D
a
d
C
a
c
B
a
b
A
|
.
|

\
|
+
|
.
|

\
|
÷
|
.
|

\
|
+
Conversion (Batch System)
• Consider the batch reactor mole balance:
(
(
(
¸
(

¸

÷
(
(
(
¸
(

¸

=
=
(
(
(
¸
(

¸

reaction
consumed
A of moles
0 at t
fed initially
A of
at t
reactor in
A of moles
by
moles
X N N N
Ao Ao A
÷ =
Ao
A Ao
N
N N
X
÷
=
( ) X 1 N N
Ao A
÷ =
Batch Reactor Design Equation
• Recall the batch reactor design equation
V r
dt
dN
A
A
=
( ) X 1 N N
Ao A
÷ =
V r
dt
dX
N
A Ao
÷ =
( )
}
÷
=
t X
0
A
Ao
V r
dX
N t
differential form
integral form
Conversion (Flow System)
• Consider the flow reactor mole balance:
(
(
(
¸
(

¸

=
(
(
(
¸
(

¸

÷
(
(
(
¸
(

¸

system the within
consumed is A
at which rate molar
system from
A of rate
flow molar
system into
A of rate
flow molar
X F F F
Ao Ao A
÷ =
Ao
A Ao
F
F F
X
÷
=
( ) X 1 F F
Ao A
÷ =
CSTR Design Equations
• Recall the CSTR Design Equation:
( ) X 1 F F
Ao A
÷ =
A
A Ao
r
F F
V
÷
÷
=
( )
exit
A
Ao
r
X F
V
÷
=
PFR Design Equations
• Recall the PFR Design Equation:
( ) X 1 F F
Ao A
÷ =
A Ao
r
dV
dX
F ÷ =
A
A
r
dV
F d
=
}
÷
=
X
0
A
Ao
r
dX
F V
differential form integral form
Application of Design Equations
• Consider a single reaction system with functional
dependence as;
( ) X 1 kC r
Ao A
÷ = ÷
( ) X 1
1
kC
1
r
1
Ao A
÷
=
÷
Application of Design Equations
• For the CSTR;
X vs
r
1
A
÷
VoF :=
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
2
3
4
5
6
7
8
1 ÷
r x ( )
x
A Ao
r
X
F
V
÷
=
Application of Design Equations
• For the PFR;
X vs
r
1
A
÷
VoF :=
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
2
3
4
5
6
7
8
1 ÷
r x ( )
x
}
÷
=
X
0
A Ao
r
X
F
V
Comparison
• PFR always requires less volume than a
CSTR to achieve a given conversion.
VoF :=
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
2
3
4
5
6
7
8
1 ÷
r x ( )
x
Reactors in Series
F
A,1
X
1

F
A,2
X
2
F
A,3
X
3
V
3
V
1
F
A,0

3 0 , A 0 , A 3 , A
2 0 , A 0 , A 2 , A
1 0 , A 0 , A 1 , A
X F F F
X F F F
X F F F
÷ =
÷ =
÷ =
reactor first to feed in A of moles
2 point to up reacted A moles
X
2
÷
Where the conversion for successive
reactors is defined as:
V
2

Reactors in Series
( )
1 , A
1 0 , A
1
r
X 0 F
V
÷
÷
=
F
A,1
X
1

F
A,2
X
2
F
A,3
X
3
V
3
V
1
F
A,0

V
2

Reactors in Series
( )
1 , A
1 0 , A
1
r
X 0 F
V
÷
÷
=
F
A,1
X
1

F
A,2
X
2
F
A,3
X
3
V
3
V
1
F
A,0

V
2

}
÷
=
2
1
X
X
A
0 , A 2
r
dX
F V
Reactors in Series
( )
1 , A
1 0 , A
1
r
X 0 F
V
÷
÷
=
F
A,1
X
1

F
A,2
X
2
F
A,3
X
3
V
3
V
1
F
A,0

V
2

}
÷
=
2
1
X
X
A
0 , A 2
r
dX
F V
( )
3 , A
2 3 0 , A
3
r
X X F
V
÷
÷
=
Reactors in Series
( )
1 , A
1 0 , A
1
r
0 X F
V
÷
÷
=
F
A,1
X
1

F
A,2
X
2
F
A,3
X
3
V
3
V
1
F
A,0

V
2

}
÷
=
2
1
X
X
A
0 , A 2
r
dX
F V
( )
3 , A
2 3 0 , A
3
r
X X F
V
÷
÷
=
V
3

V
1

A
r
1
÷
X
1
X
2
X
3

V
2
Relative Reaction Rates
• Relative reaction rates of the species involved in
a reaction can be obtained from the
stoichiometric coefficients:
dD cC bB aA + ÷ +
|
.
|

\
|
=
|
.
|

\
|
=
|
.
|

\
|
÷
=
|
.
|

\
|
÷ d
r
c
r
b
r
a
r
D C B A
Space Time (t)
• Time necessary to process
1 reactor volume of fluid at
entrance conditions
– Also called residence time or holding time
– 1/t is referred to as the Space Velocity
– For a PFR,
o
V
v
= t
}
÷
= t
X
0
A
Ao
r
dX
C
}
÷
=
X
0
A
Ao
r
dX
F V
Example CD P2-D
B
A 400 L CSTR and a 100 L PFR are available to process 1.0 L/s of feed. Feed contains: 41% A,
41% B, 18% inerts. Consider the irreversible, gas-phase reaction A + B ÷ C to be carried
out at 10 atm, 227°C.

a. Estimate the volume of a PFR required to achieve 30% conversion of A for an entering
volumetric flow rate of 2 m
3
/min.
b. Estimate the volume of a CSTR required to take the effluent from the PFR above and
achieve 50% total conversion (based on species A fed to the PFR).
c. What is the total volume of the two reactors?
d. What volume of a single PFR is necessary to achieve 60 & 80% conversion?
e. What is the volume of a single CSTR necessary to achieve 50% conversion?
f. What volume of a 2nd CSTR is needed to raise conversion from 50 to 60%?
g. Plot the rate of reaction and conversion as a function of PFR volume
h. Give a critique of the answers to this problem.
-r
A
0.2 0.0167 0.00488 0.00286 0.00204
X 0.0 0.1 0.4 0.7 0.9

Reaction Conversion
• Consider the general reaction;

aA  bB  cC  dD
• on a “per mole of A basis”…

b c d A    B   C    D a a a

Reaction Conversion • The conversion of A (XA) is defined as: moles A reacted XA  moles A fed b c d A    B   C    D a a a .

Conversion (Batch System) • Consider the batch reactor mole balance: moles of A   moles of A  moles of A   in reactor   initially fed   consumed          at t  0  by reaction at t       N A  N Ao  N Ao X N Ao  N A X N Ao N A  N Ao 1  X  .

Batch Reactor Design Equation • Recall the batch reactor design equation dNA  rA V dt dX N Ao  rA V dt differential form N A  N Ao 1  X  t  N Ao  Xt  0 dX  rA V integral form .

Conversion (Flow System) • Consider the flow reactor mole balance:  molar flow   molar flow  molar rate at which  rate of A    rate of A    A is consumed        into system from system  within the system        FA  FAo  FAoX FAo  FA X FAo FA  FAo 1  X  .

CSTR Design Equations • Recall the CSTR Design Equation: FAo  FA V  rA FAoX V  rA exit FA  FAo 1  X  .

PFR Design Equations • Recall the PFR Design Equation: dFA  rA dV FA  FAo 1  X  dX FAo  rA dV differential form V  FAo  X 0 dX  rA integral form .

Application of Design Equations • Consider a single reaction system with functional dependence as.  rA  kC Ao 1  X  1 1 1   rA kC Ao 1  X  .

2 0.1 0.6 0.3 0.7 0.Application of Design Equations • For the CSTR.8 .5 0.4 x 0. V X  FAo  rA 8 VoF  1 vs X  rA 7 6 1 r( x) 5 4 3 2 0 0.

7 0.2 0. X X V  FAo 0  rA 8 VoF  1 vs X  rA 7 6 1 r( x) 5 4 3 2 0 0.3 0.6 0.8 .5 0.1 0.4 x 0.Application of Design Equations • For the PFR.

8 .Comparison • PFR always requires less volume than a CSTR to achieve a given conversion.2 0.6 0.3 0.5 0.1 0.4 x 0.7 0. VoF  8 7 6 1 r( x) 5 4 3 2 0 0.

0 V1 FA. 0 X1 FA . 0  FA . 0 X 2 FA . 0  FA .Reactors in Series FA. 2  FA .1  FA . 0 X 3 Where the conversion for successive reactors is defined as: moles A reacted up to point 2 X2  moles of A in feed to first reactor .2 X2 V3 FA.1 X1 V2 FA.0  FA .3 X3 FA .3  FA .

1 .1 X1 V2 FA.0 V1 FA.Reactors in Series FA.2 X2 V3 FA.0 0  X1   rA.3 X3 V1  FA.

0  X2 X1 dX  rA .0 V1 FA.0 0  X1   rA.1 V2  FA .3 X3 V1  FA.2 X2 V3 FA.1 X1 V2 FA.Reactors in Series FA.

2 X2 V3 FA. 0  X2 X1 dX  rA V3  FA.3 .Reactors in Series FA.0 X3  X 2   rA.1 V2  FA .0 V1 FA.3 X3 V1  FA.1 X1 V2 FA.0 0  X1   rA.

0 X1  0  rA .3 .2 X2 V3 FA.Reactors in Series FA.0  dX  rA V2 X2 X3 V3  FA .0 X 3  X2   rA .1 X1 V2 FA.3 X3 V1   1 rA V1 X1 FA .0 V1 FA.1 X2 X1 V3 V2  FA .

Relative Reaction Rates • Relative reaction rates of the species involved in a reaction can be obtained from the stoichiometric coefficients: aA  bB  cC  dD  rA   rB   rC   rD       a  b  c   d  .

V  FAo  X 0 dX  rA   C Ao  X 0 dX  rA .Space Time () • Time necessary to process 1 reactor volume of fluid at entrance conditions V  o – Also called residence time or holding time – 1/ is referred to as the Space Velocity – For a PFR.

b. What volume of a single PFR is necessary to achieve 60 & 80% conversion? e. 18% inerts. 41% B.4 0. Estimate the volume of a CSTR required to take the effluent from the PFR above and achieve 50% total conversion (based on species A fed to the PFR). Give a critique of the answers to this problem. 227°C.00488 0. What is the volume of a single CSTR necessary to achieve 50% conversion? f. Feed contains: 41% A. Estimate the volume of a PFR required to achieve 30% conversion of A for an entering volumetric flow rate of 2 m3/min.2 0. Plot the rate of reaction and conversion as a function of PFR volume h.00204 0. c.7 0.9 a. What is the total volume of the two reactors? d.Example CD P2-DB A 400 L CSTR and a 100 L PFR are available to process 1.0 L/s of feed. -rA X 0.00286 0.1 0.0 0.0167 0. gas-phase reaction A + B  C to be carried out at 10 atm. What volume of a 2nd CSTR is needed to raise conversion from 50 to 60%? g. . Consider the irreversible.

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