Isothermal Reactor Design

ISOTHERMAL REACTOR DESIGN
(4)
Marcel Lacroix
Universit de Sherbrooke
ISOTHERMAL REACTOR DESIGN:

OBJECTIVE
1.
2.
3.
4.
TO DESIGN VARIOUS TYPES OF IDEAL

ISOTHERMAL REACTORS USING THE FOLLOWING
TOOLS:
MOLE BALANCE OR DESIGN EQUATION: ( rA ,V , X )
RATE LAW: rA = f (C A )
STOICHIOMETRY: C A = g (C A 0 , X , )
COMBINATION OF THE ABOVE TO DETERMINE
VOLUME V OF REACTOR FOR ACHIEVING
CONVERSION X.
M. Lacroix
Isothermal Reactor Design
DESIGN STRUCTURE FOR ISOTHERMAL REACTORS

1.
APPLY THE GENERAL MOLE BALANCE EQUATION
2.
TO ARRIVE AT THE DESIGN EQUATION; IF THE FEED

CONDITIONS ARE SPECIFIED (NA0 OR FA0), ALL THAT IS
REQUIRED TO EVALUATE THE DESIGN EQUATION IS THE
RATE OF REACTION AS A FUNCTION OF CONVERSION AT
THE SAME CONDITIONS AS THOSE AT WHICH THE
REACTOR IS TO BE OPERATED (TEMPERATURE AND
PRESSURE). WHEN rA =f(X) IS GIVEN, ONE CAN DETRMINE
READILY THE TIME OR REACTOR VOLUME NECESSARY TO
ACHIEVE THE SPECIFIED CONVERSION X.
3.
IF THE RATE OF REACTION IS NOT GIVEN EXPLICITELY AS

A FUNCTION OF CONVERSION, THE RATE LAW MUST BE
DETERMINED (FROM REFERENCES OR EXPERIMENTS).
M. Lacroix
DESIGN STRUCTURE FOR ISOTHERMAL REACTORS

4.
USE STOICHIOMETRY TOGETHER WITH THE CONDITIONS

OF THE SYSTEM (i.e., CONSTANT VOLUME, CONSTANT
TEMPERATURE, ETC.) TO EXPRESS CONCENTRATION AS A
FUNCTION OF CONVERSION.
5.
BY COMBINING THE INFORMATION GATHERED IN THE

PREVIOUS STEPS, ONE CAN EXPRESS THE RATE OF
REACTION AS A FUNCTION OF CONVERSION.
6.
IT IS NOW POSSIBLE TO DETERMINE EITHER THE TIME OR

REACTOR VOLUME NECESSARY TO ACHIEVE THE DESIRED
CONVERSION BY SUBSTITUTING THE RELATIONSHIPS
RELATING CONVERSION AND RATE OF REACTION INTO
THE APPROPRIATE DESIGN EQUATION. THE DESIGN
EQUATION IS THEN EVALUATED IN THE APPROPRIATE
MANNER (i.e., ANALYTICALLY OR NUMERICALLY).
M. Lacroix
ISOTHERMAL REACTOR DESIGN ALGORITHM
BATCH OPERATION:
SCALE-UP OF DATA TO THE DESIGN OF A CSTR
1.
WE SEEK TO DETERMINE THE SPECIFIC

REACTION RATE k OF A LABORATORY-SCALE
BATCH REACTOR IN WHICH A CONSTANTVOLUME REACTION OF KNOWN ORDER IS
BEING CARRIED OUT.
2.
AND NEXT TO USE THE REACTION RATE k IN

THE DESIGN OF A FULL-SCALE CSTR.
M. Lacroix
ALGORITHM TO ESTIMATE REACTION TIMES IN

BATCH REACTORS
M. Lacroix
EXAMPLE No. 1:
DETERMINING k FROM BATCH DATA
IT IS DESIRED TO DESIGN A CSTR TO PRODUCE 200 MILLION KG

OF ETHYLENE GLYCOL PER YEAR BY HYDROLYSING ETHYLENE
OXIDE. HOWEVER, BEFORE THE DESIGN CAN BE CARRIED OUT,
IT IS NECESSARY TO PERFORM AND ANALYZE A BATCH REACTOR
EXPERIMENT TO DETERMINE THE SPECIFIC REACTION RATE
CONSTANT k. SINCE THE REACTION WILL BE CARRIED OUT
ISOTHERMALLY, THE SPECIFIC REACTION RATE WILL NEED TO
BE DETERMINED ONLY AT THE REACTION TEMPERATURE OF
THE CSTR. AT HIGH TEMPERATURES THERE IS A SIGNIFICANT
BY-PRODUCT FORMATION, WHILE AT TEMPERATURES BELOW
313 K THE REACTION DOES NOT PROCEED AT A SIGNIFICANT
RATE. CONSEQUENTLY, A TEMPERATURE OF 328 K HAS BEEN
CHOSEN. SINCE WATER IS USUALLY PRESENT IN EXCESS, ITS
CONCENTRATION MAY BE CONSIDERED CONSTANT DURING THE
COURSE OF THE REACTION. THE REACTION IS FIRST-ORDER IN
ETHYLENE OXIDE.
M. Lacroix
EXAMPLE No. 2:
DETERMINING k FROM BATCH DATA
THE REACTION IS
H 2 SO4
(CH 2 ) 2 O + H 2O
(CH 2 ) 2 (OH ) 2
A + B C
catalyst
IN THE LABORATORY EXPERIMENT, 500 ml (2 kmole/m3) OF

ETHYLENE OXIDE IN WATER IS MIXED WITH 500 ml OF WATER
CONTAINING 0.9 wt % SULFURIC ACID, WHICH IS A CATALYST.
THE TEMPERATURE WAS MAINTAINED AT 328 K. THE
CONCENTRATION OF ETHYLENE GLYCOL WAS RECORDED AS
A FUNCTION OF TIME. FROM THESE DATA DETERMINE THE
SPECIFIC REACTION RATE AT 328 K.
Time (min)
C (kmole/m3)
M. Lacroix
0
0
0.5
0.145
1
0.270
1.5
0.376
2
0.467
3
0.610
4
0.715
6
0.848
10
0.957
DETERMINING k WITH POLYMATH
C 01 = t ;
Nonlinear regression (mrqmin)
Model: C01 = -ln(C02)/A
Variable
A
Ini guess
1,
C A0 CC
C 02 =
;
C A0
Value
0,3141636
Conf-inter
3,412E-05
k 0.31 min 1
M. Lacroix
10
DESIGN OF CSTRs: DAMKHLER NUMBER

DESIGN EQUATION FOR A CSTR:
FA 0 X
V=
( rA ) exit
IF THE VOLUMETRIC FLOW RATE CONSTANT, v = v0 ,
v0 (C A 0 C A )
V=
rA
OR
V C A0 C A
= =
v0
rA
FOR A FIRST-ORDER IRREVERSIBLE REACTION, rA = kC A

AND NO VOLUME CHANGE DURING THE COURSE OF
THE REACTION C A = C A 0 (1 X ),
k
Da
X=
=
1 + k 1 + Da
M. Lacroix
Da: DAMKHLER NUMBER.

FOR Da<0.1, X<10%; FOR Da>10.0, X>90%
11
DESIGN OF CSTRs: 2 CSTRs IN SERIES
FIRST-ORDER REACTION WITH NO VOLUME

CHANGE v = v0 ,
C A0
C A1 =
1 + 1k1
FA1 FA 2 v0 (C A1 C A 2 )
V2 =
=
k 2C A 2
rA 2
C A1
C A0
=
CA2 =
1 + 2 k 2 (1 + 2 k 2 )(1 + 1k1 )
M. Lacroix
12
DESIGN OF CSTRs: n CSTRs IN SERIES
C A0
C A0
=
FOR n CSTRs IN SERIES, C An =
n
(1 + k ) (1 + Da) n
CONVERSION FOR n
REACTORS IN SERIES:
1
X =1
(1 + k ) n
M. Lacroix
13
DESIGN OF CSTRs: CSTRs IN PARALLEL
Xi
V FA 0 X i
)= =
Vi = FA 0 i (
rAi
n
n rAi
FA 0 X i FA 0 X
V=
=
rAi
rA
THE CONVERSION ACHIEVED IN ANY ONE OF THE
REACTORS IN PARALLEL IS IDENTICAL TO WHAT
WOULD BE ACHIEVED IF THE REACTANT WERE FED
IN ONE STREAM TO ONE LARGE REACTOR OF
VOLUME V
M. Lacroix
14
EXAMPLE No. 3:
DESIGN OF A CSTR
IT IS DESIRED TO PRODUCE 100 MILLION KG OF ETHYLENE

GLYCOL PER YEAR. THE CSTR IS TO BE OPERATED
ISOTHERMALLY. 0.016 kmole/liter SOLUTION OF ETHYLENE
OXIDE IN WATER IS FED TO THE REACTOR TOGETHER
WITH AN EQUAL VOLUMETRIC SOLUTION OF WATER
CONTAINING 0.9% wt OF SULFURIC ACID (CATALYST). IF
80% CONVERSION IS TO BE ACHIEVED, DETERMINE THE
NECESSARY REACTOR VOLUME. HOW MANY 4000-liters
REACTORS WOULD BE REQUIRED IF THEY ARE ARRANGED
IN PARALLEL? WHAT IS THE CORRESPONDING
CONVERSION? HOW MANY 4000-liters REACTORS WOULD
BE REQUIRED IF THEY ARE ARRANGED IN SERIES? WHAT
IS THE CORRESPONDING CONVERSION? THE SPECIFIC
REACTION RATE CONSTANT IS 0.311 min-1.
M. Lacroix
15
DESIGN OF PFRs
GAS-PHASE REACTIONS ARE CARRIED OUT
PRIMARILY IN TUBULAR REACTORS
ASSUMING NO DISPERSION AND NO RADIAL
GRADIENTS, WE CAN MODEL THE FLOW IN
THE REACTOR AS PLUG FLOW
dX
FA 0
= rA
dV
IN THE ABSENCE OF PRESSURE DROP OR HEAT
EXCHANGE, THE INTEGRAL FORM OF THE
PLUG FLOW DESIGN EQUATION IS
X
V = FA 0
M. Lacroix
dX
rA
rA = f (C A )
C A = g (C A 0 , X , )
16
EXAMPLE No.4:
DESIGN OF A PFR
IT IS DESIRED TO PRODUCE 150 MILLION KG OF ETHYLENE

A YEAR FROM CRACKING A FEED STREAM OF PURE
ETHANE USING A PLUG-FLOW REACTOR. THE REACTION IS
IRREVERSIBLE AND FOLLOWS AN ELEMENTARY RATE
LAW. WE WANT TO ACHIEVE 80% CONVERSION OF
ETHANE, OPERATING THE REACTOR ISOTHERMALLY AT
1100 K AT A PRESSURE OF 6 ATM.
THE REACTION IS
THE PROPOSED RATE LAW IS rA = kC A WITH

k = 0.072 s 1 AT 1000 K. THE ACTIVATION ENERGY IS
C2 H 6 C2 H 4 + H 2
A B+C
82kcal / mole
M. Lacroix
17
PRESSURE DROP IN REACTORS

IN LIQUID-PHASE REACTIONS, THE CONCENTRATION
OF REACTANTS IS INSIGNIFICANTLY AFFECTED BY
EVEN RELATIVELY LARGE CHANGES IN THE TOTAL
PRESSURE.
AS A RESULT, THE EFFECT OF PRESSURE DROP ON
THE RATE OF REACTION WHEN SIZING LIQUIDPHASE CHEMICAL REACTORS CAN BE IGNORED.
IN GAS-PHASE REACTIONS, THE CONCENTRATION OF
THE REACTING SPECIES IS PROPORTIONAL TO THE
TOTAL PRESSURE AND CONSEQUENTLY, PROPER
ACCOUNTING FOR THE EFFECTS OF PRESSURE DROP
ON THE REACTION SYSTEM CAN, IN MANY
INSTANCES, BE A KEY FACTOR IN THE SUCCESS OR
FAILURE OF THE REACTOR OPERATION.
M. Lacroix
18
PRESSURE DROP AND THE RATE LAW: EXAMPLE
LET US CONSIDER THE SECOND-ORDER ISOMERIZATION

REACTION A B CARRIED OUT IN A PACKED-BED
REACTOR.
dX
FA0
= rA'
dW
MOLE BALANCE:
RATE LAW:
C A0 (1 X ) P T0
CA =
STOICHIOMETRY:
1 + X P0 T
(FOR GAS-PHASE REACTIONS)
rA' = kC A2
dX kC A0 1 X
=
dW
v0 1 + X
P

P0
COMBINATION:
FOR ISOTHERMAL OPERATION (T=T0),

dX
RIGHT-HAND SIDE FUNCTION OF X AND P ONLY:
M. Lacroix
WE NEED ANOTHER
EQUATION TO DETERMINE X
dW
= F1 ( X , P )
19
FLOW THROUGH A PACKED BED: ERGUN EQUATION
MAJORITY OF GAS-PHASE REACTIONS ARE CATALYSED BY

PASSING THE REACTANT THROUGH A PACKED BED OF
CATALYST PARTICLES.
THE EQUATION USED MOST TO CALCULATE THE PRESSURE
DROP IN A PACKED POROUS BED IS ERGUN EQUATION :
T P0
dP
=
(1 + X )
2 T0 P / P0
dW
2 0
=
Ac c (1 ) P0
M. Lacroix
G 1 150(1 )
+ 1.75G
0 =
3
Dp
0 D p
20
FLOW THROUGH A PACKED BED: DEFINITIONS
PRESSURE (N/m2); P0 INLET PRESSURE (N/m2);

POROSITY( VOLUME _ VOID ) OR (1 ) = VOLUME _ OF _ SOLID
TOTAL _ BED _ VOLUME
TOTAL _ BED _ VOLUME
D p DIAMETER OF PARTICLE IN BED (m)
VISCOSITY OF GAS PASSING THROUGH BED (N/sm2)
z LENGTH DOWN THE PACKED BED OF PIPE (m)
u SUPERFICIAL VELOCITY=VOLUMETRIC FLOW OVER
CROSS SECTIONAL AREA OF PIPE (m/s)
GAS DENSITY (kg/m3); 0 INLET GAS DENSITY;
c SOLID DENSITY (kg/m3);
G = u = (total _ mass _ flow _ rate) / Ac (kg/m2s)
T TEMPERATURE (K); T0 INLET TEMPERATURE (K)
FT TOTAL MOLAR FLOW RATE (moles/s); FT 0 INLET RATE
Ac CROSS SECTIONAL AREA (m2)
W MASS OF CATALYST (kg)
M. Lacroix
21
FLOW THROUGH A PACKED BED: SPECIAL CASE
FOR ISOTHERMAL OPERATION, WE HAVE TWO

EQUATIONS FOR TWO UNKNOWNS: X AND P
dP
= F2 ( X , P )
dW
AND
dX
= F1 ( X , P )
dW
SPECIAL CASE: = 0 OR X << 1 , WE OBTAIN

AN ANALYTICAL SOLUTION FOR THE PRESSURE
FOR ISOTHERMAL OPERATION:
1
P
= (1 W ) 2
P0
M. Lacroix
22
EXAMPLE No. 5:
FLOW THROUGH A PACKED BED
CALCULATE THE CATALYST MASS W NECESSARY TO ACHIEVE

CONVERSION X WHEN ETHYLENE OXIDE IS TO BE MADE BY
THE VAPOR-PHASE CATALYTIC OXIDATION OF ETHYLENE
WITH AIR:
C H + 1 / 2O CH CH O
2
A + 1/ 2B C
ETHYLENE AND OXYGEN ARE FED IN STOICHIOMETRIC

PROPORTIONS TO A PACKED-BED REACTOR OPERATED
ISOTHERMALLY AT 533K. ETHYLENE IS FED AT A RATE OF 0.136
kmole/s AT A PRESSURE OF 10 atm. IT IS PROPOSED TO USE 10
BANKS OF 100 TUBES PER BANK PACKED WITH CATALYST.
CONSEQUENTLY, THE MOLAR FLOW RATE TO EACH TUBE IS
0.136/1000 kmoles/s. THE CROSS SECTIONAL AREA OF EACH TUBE
IS 0.001313 m2. THE PROPERTIES OF THE REACTING FLUID ARE
TO BE CONSIDERED IDENTICAL TO THOSE OF AIR AT THIS
TEMPERATURE AND PRESSURE. THE DENSITY OF THE 0.635 cm
CATALYST PARTICLES IS 1922 kg/m3 AND THE BED VOID IS 0.45.
M. Lacroix
23
FLOW THROUGH A PACKED BED: MODEL
2.
dX
FA0
= rA'
dW
1
2
'
3
PROPOSED RATE LAW : rA = kPA PB 3
3.
IDEAL GAS LAW:
4.
FA C A0 (1 X ) P C = FB = C A0 ( B X / 2) P
=
; B
STOICHIOMETRY: C A =
1 + X
P0
v
1 + X P0
v
1.
5.
6.
7.
MOLE BALANCE:
Pj = C j RT
(1 X ) P
dX
= 0.63kPA0
(1 + X ) P0
dW
P0
dP
=
(1 + X )
PRESSURE LOSS:
dW
2 P / P0
COMBINING: FA0
SOLUTION OF (5) AND (6) FOR X AND P VERSUS W; INITIAL

CONDITIONS: AT W=0, X=0 AND P=P0
M. Lacroix
24
FLOW THROUGH A PACKED BED:

POLYMATH COMPUTER PROGRAM
ODE Report (RKF45)
Differential equations as entered by the user
[1] d(x)/d(w) = rate/fa0
[2] d(y)/d(w) = -alpha*(1+eps*x)/2/y
Explicit equations as entered by the user
[1] fa0 = 49e-02
[2] alpha = 366e-04
[3] eps = -15e-02
[4] kprime = 266e-04
[5] f = (1+eps*x)/y
[6] rate = kprime*((1-x)/(1+eps*x))*y
Independent variable
variable name : w
initial value : 0
final value : 25
25
FLOW THROUGH A PACKED BED: SOLUTION
26
FLOW THROUGH A PACKED BED: SOLUTION
27

Isothermal Reactor Design

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ISOTHERMAL REACTOR DESIGN