CONVERSION AND REACTOR SIZING

(2)

Marcel Lacroix
Université de Sherbrooke
 CONVERSION AND REACTOR SIZING:
OBJECTIVES

1. TO DEFINE CONVERSION Xj.

2. TO REWRITE THE DESIGN EQUATIONS IN
TERMS OF CONVERSION Xj.
3. TO SIZE IDEAL REACTORS BY EMPLOYING
THE RELATIONSHIP BETWEEN THE
REACTION RATE rj AND CONVERSION Xj.
4. TO EXAMINE IDEAL REACTORS CONNECTED
IN SERIES.

M. Lacroix Conversion and Reactor Sizing 2

 DEFINITION OF CONVERSION X
• CONSIDER THE CHEMICAL REACTION

aA + bB → cC + dD
IF SPECIES A IS TAKEN AS THE BASIS OF
CALCULATION,
b c d
A+ B → C + D
a a a
THEN CONVERSION XA IS DEFINED AS

moles _ of _ A _ reacted
XA = X = ; (0 < X < 1)
moles _ of _ A _ fed
M. Lacroix Conversion and Reactor Sizing 3
 DESIGN EQUATION FOR BATCH SYSTEMS:
RELATIONSHIP BETWEEN NA AND X

• THE NUMBER OF MOLES OF A THAT HAVE

REACTED AFTER TIME t IS:

N A0 X
• THE NUMBER OF MOLES OF A THAT REMAIN IN
THE REACTOR AFTER TIME t IS THEN:

N A = N A0 − N A0 X = N A0 (1 − X )

M. Lacroix Conversion and Reactor Sizing 4

 DESIGN EQUATION FOR BATCH SYSTEMS:
MASS BALANCE IN TERMS OF rA AND X

• FOR PERFECTLY MIXED REACTION MIXTURE,

dN A
= rA ⋅ V
dt
• SUBSTITUTING FOR N A = N A 0 − N A 0 X YIELDS

dX
N A0 ⋅ = − rAV
dt

• THE TIME NECESSARY TO ACHIEVE CONVERSION

X IS X (t )
dX
t = N A0 ∫
0 − rAV

M. Lacroix Conversion and Reactor Sizing 5

 DESIGN EQUATION FOR FLOW SYSTEMS:
RELATIONSHIP BETWEEN FA AND X

• IF FA 0 IS THE MOLAR FLOW RATE OF SPECIES A FED

TO A SYSTEM OPERATED AT STEADY STATE, THE
MOLAR RATE AT WHICH SPECIES A IS REACTING
WITHIN THE ENTIRE SYSTEM WILL BE FA0 X :

FA 0 X=
[moles _ of _ A _ fed ] [moles _ of _ A _ reacted ]
⋅
[time] [moles _ of _ A _ fed ]

• THE MOLAR FLOW RATE OF A LEAVING THE

SYSTEM FA IS EQUAL TO THE MOLAR FEED RATE
OF A TO THE SYSTEM FA 0 MINUS THE RATE OF
REACTION OF A WITHIN THE SYSTEM FA0 X :
FA = FA 0 − FA 0 X = FA 0 (1 − X )
M. Lacroix Conversion and Reactor Sizing 6
 DESIGN EQUATION FOR FLOW SYSTEMS:
RELATIONSHIP BETWEEN FA AND CA
FA 0 = C A 0 v0
• FA 0 :ENTERING MOLAR FLOW RATE (moles/time)
• C A 0 :ENTERING CONCENTRATION (moles/litres)
• v0 :ENTERING VOLUMETRIC FLOW RATE (litres/time)

PA 0 y A 0 P0
• FOR GAS SYSTEMS, C A 0 = = WHERE
RT0 RT0
yA0:ENTERING MOLE FRACTION OF A
P0:ENTERING TOTAL PRESSURE (kPa)
T0:ENTERING TEMPERATURE (K)
PA0:ENTERING PARTIAL PRESSURE (kPa)
R: IDEAL GAS CONSTANT (=8.314 kPa ⋅ litre )
mole ⋅ K
M. Lacroix Conversion and Reactor Sizing 7
 EXAMPLE No. 1:
RELATIONSHIP BETWEEN FA AND CA

• A GAS MIXTURE CONSISTS OF 50% A AND 50%

INERTS AT 10 ATM (1013 kPa) AND ENTERS THE
REACTOR WITH A FLOW RATE OF 6 liters/s AT 422 K.
CALCULATE THE ENTERING CONCENTRATION OF
A, CA0, AND THE ENTERING MOLAR FLOW RATE, FA0.

M. Lacroix Conversion and Reactor Sizing 8

 DESIGN EQUATION FOR A CSTR:
MASS BALANCE IN TERMS OF rA AND X

• MASS BALANCE FOR MIXED FLOW REACTOR:

FA 0 − FA = − rAV

• SUBSTITUTING FOR FA = FA 0 − FA 0 X ,THE CSTR

VOLUME NECESSARY TO ACHIEVE A SPECIFIED
CONVERSION X IS

FA 0 X
V=
(− rA ) exit

M. Lacroix Conversion and Reactor Sizing 9

 DESIGN EQUATION FOR A PFR:
MASS BALANCE IN TERMS OF rA AND X

• MASS BALANCE FOR PLUG FLOW REACTOR:

− dFA
= − rA
dV

• SUBSTITUTING FOR FA = FA 0 − FA 0 X ,THE PFR

VOLUME NECESSARY TO ACHIEVE A
SPECIFIED CONVERSION X IS
X

∫
dX
V = FA 0
0
− rA

M. Lacroix Conversion and Reactor Sizing 10

 DESIGN EQUATION FOR A PBR:
MASS BALANCE IN TERMS OF rA AND X
• MASS BALANCE FOR A PACKED BED REACTOR:
dFA
= rA ' moles A reacted/(g of catalyst second)
dW
• SUBSTITUTING FOR FA = FA 0 − FA 0 X ,
dX
FA 0 = − rA '
dW
• THE CATALYST MASS W NECESSARY TO
ACHIEVE A CONVERSION X WHEN THE TOTAL
PRESSURE REMAINS CONSTANT IS
X

∫
dX
W = FA 0
0
− rA '
M. Lacroix Conversion and Reactor Sizing 11
 REACTORS CONNECTED IN SERIES
• WAYS OF PROCESSING A FLUID: TYPE OF
REACTOR,CHAIN OF REACTORS, HEATING,
RECYCLING, ETC.
• FACTORS TO BE CONSIDERED: REACTION TYPE,
SCALE OF PRODUCTION, COST OF EQUIPMENT AND
PRODUCTIONS, SAFETY, STABILITY AND
FLEXIBILITY OF OPERATION, EQUIPMENT LIFE
EXPECTANCY, ETC.
• CHOICE : DICTATED BY THE ECONOMICS. FIRST
FACTOR IS REACTOR SIZE; SECOND FACTOR IS
PRODUCT DISTRIBUTION.
• FOR REACTORS CONNECTED IN SERIES,THE EXIT
STREAM OF ONE REACTOR IS THE FEED STREAM
FOR ANOTHER REACTOR.
M. Lacroix Conversion and Reactor Sizing 12
 REACTORS CONNECTED IN SERIES: EXAMPLE

FA1 = FA 0 − FA 0 X 1
FA 2 = FA 0 − FA 0 X 2
FA3 = FA 0 − FA 0 X 3
total _ moles _ of _ A _ reacted _ up _ to _ 2
X2 =
mole _ of _ A _ fed _ to _ first _ reactor

X
X 3
1
FA 0 ( X 2 − X 1 )
∫
dX
∫
dX V3 = FA 0
V1 = FA 0 V2 =
− rA − rA 2 X
− rA
0 2

M. Lacroix Conversion and Reactor Sizing 13

 EXAMPLE No. 2:
DESIGN OF REACTORS KNOWING –rA(X)

• USING THE FOLLOWING DATA (TAKEN AT 422 K AND 10

ATM), CALCULATE THE VOLUME NECESSARY TO ACHIEVE
80% CONVERSION IN A CSTR:

X 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.85

-rA 0.0053 0.0052 0.005 0.0045 0.004 0.0033 0.0025 0.0018 0.00125 0.001
1/-rA 189 192 200 222 250 303 400 556 800 1000

• THE RATE OF DISAPPEARANCE OF A IS IN mole/(liter.s).

• THE ENTERING MOLAR FLOW RATE IS THE SAME AS
BEFORE, i.e., FA0 = 0.867 mole / s
• NOW THE REACTION IS TO BE CARRIED OUT IN A PFR.
CALCULATE THE REACTOR VOLUME NECESSARY TO
ACHIEVE 80% CONVERSION.

M. Lacroix Conversion and Reactor Sizing 14

 DESIGN OF REACTORS KNOWING –rA(X): SOLUTION
X rA 1/rA dX*(1/rA)
0 0,0053 188,679245
0,1 0,0052 192,307692 19,0493469
0,2 0,005 200 19,6153846
0,3 0,0045 222,222222 21,1111111
0,4 0,004 250 23,6111111
0,5 0,0033 303,030303 27,6515152
0,6 0,0025 400 35,1515152
0,7 0,0018 555,555556 47,7777778
0,8 0,00125 800 67,7777778 554,88
0,85 0,001 1000
261,74554
226,933383
X
dX 0.8 dX
V = FA0 ∫ = 0.867 ∫ FA0 X 0.867 ⋅ 0.8
0 − rA 0 − rA
V= =
(− rA ) exit 0.00125
INTEGRATION IS PERFORMED WITH THE TRAPEZOIDAL RULE

M. Lacroix Conversion and Reactor Sizing 15

 EXAMPLE No. 3:
DESIGN OF REACTORS
CONNECTED IN SERIES KNOWING –rA(X)

• CONSIDER TWO CSTRs CONNECTED IN SERIES. 40%

CONVERSION IS ACHIEVED IN THE FIRST REACTOR. WHAT
IS THE TOTAL VOLUME OF THE TWO REACTORS
NECESSARY FOR 80% OVERALL CONVERSION OF THE
SPECIES A ENTERING REACTOR 1?

• REPEAT THE CALCULATIONS FOR TWO PFRs CONNECTED IN

SERIES. WHAT CONCLUSIONS CAN BE DRAWN?

• EXAMINE THE CASES OF A CSTR CONNECTED IN SERIES

WITH A PFR. THE INTERMEDIATE CONVERSION IS FIXED AT
X1=50% AND THE OVERALL CONVERSION REMAINS AT 80%.

M. Lacroix Conversion and Reactor Sizing 16