DR.

MAZATUSZIHA AHMAD
 Contents
Topic Outcomes

Conversion

Design Equations

Application of the Design Equations

Some Further Definitions

 Topic Outcomes
Week Topic Learning Outcome
1 Conversion and Reactor It is expected that students are able to:
Sizing
• Define conversion and space time for
• Reactor design equations basic reactor
in terms of conversions
• Write the mole balances in terms of
• Graphical methods to conversion for a batch reactor, CSTR,
reactor sizing PFR, and PBR

• Reactors in series • Compute size of reactor in series or

parallel arrangement
 Conversion
Choose one of the reactants as the basis of calculation and relate
the other species involved in the reaction to this basis.

Consider the general equation,

aA  bB 
 cC  dD

Lowercase letters –stoichiometric coefficients.

If we are interested in species A we can define reactant A as the basis

of calculation.
b c d
A B
 C  D
a a a

The basis of calculation is most always the limiting reactant. The

conversion of species A in a reaction is equal to the number of
moles of A reacted per mole of A fed.
 Conversion
Conversion is defined as the number of moles of a species (A)
that have reacted per mole of (A) fed into the system.

moles of A reacted
XA 
moles of A fed

For irreversible reactions, the maximum value of

conversion, X, is that for complete conversion, i.e. X = 1.0.

For reversible reactions, the maximum value of conversion,

X, is the equilibrium conversion, i.e. X = Xe.
 Conversion in the Reactors
Batch Flow system
NA0  NA FA0  FA
XA  XA 
NA0 FA0
 Batch Reactor
moles of A reacted NA0  NA
XA  XA 
moles of A fed NA0

Moles of A Moles of A reacted

Moles of A
reacted = • Moles of A fed
fed
(consumed)

= NA0 • X
Now the number of moles of A that remain in the reactor
after a time t, NA can be expressed in terms of NA0 and X;

NA   NA0   NA0 X 

NA   NA0 1 X 
 Batch Reactor (Cont.)
dNA
 rA V
dt
(Perfect mixing)
dNA
  rA V
dt

For batch reactor, we are interested in determining how long to leave

the reactants in the reactor to achieve a certain conversion X.

dNA dX
 0  NA0 (Since NA0 is constant)
dt dt

dX
NA0  rA V (Differential form)
dt
 Batch Reactor (Cont.)
For a constant volume batch reactor: (V = V0)
1 dNA dNA /V0  dC A
 
V0 dt dt dt

dC A
 rA Constant volume batch reactor
dt

dX
dt  NA0
 rA V

X
dX Batch time, t, required to
t  NA0 
0
 rA V achieved a conversion X.
 Flow Reactor Design Equations
For continuous-flow systems, time usually increases
with increasing reactor volume.

moles of A fed moles of A reacted

FA0 X  
time moles of A fed

FA0  FA0 X  FA
Outlet flow rate

Inlet molar Molar flow rate at which A is

flow rate consumed within the system

FA  FA0 1  X 

FA0  C A0 ν 0 Volume / time (volumetric flow rate, dm3/s)

Moles /volume
 Flow Reactor Design Equations
For liquid systems, CA0 is usually given in terms of
molarity (mol/dm3).

For gas systems, CA0 can be calculated using gas laws.

Partial pressure
PA0 y A0P0
C A0  
RT 0 RT 0

Entering molar flow rate is

yA0 = Entering mole fraction of A
P0 = Entering total pressure (kPa)
y A0P0
FA 0  ν0C A0  ν0 CA0 = Entering conc’n (mol/dm3)
RT 0
R = 8.314 kPa dm3/mol K
T0 = Entering temperature (K)
 CSTR (Design Equation)
Design equation and conversion

FA0  FA
V
 rA
FA  FA0  FA0. X

Substitute into design equation

F A0 .X
V
 rA

Because the reactor is perfectly mixed, the exit composition

is identical to the composition inside the reactor.
 PFR (Design Equation)
Design equation and conversion
 dFA
 rA , and FA  FA0  FA0 .X
dV

Differentiate and substitute

dFA dX FA0 dX
 0  FA0  rA
dt dt dV

Separate the variables V = 0 when X = 0

F dX X
dX
dV  A0 V  FA0 
 rA 0
 rA
 PBR (Design Equation)
Similar derivation, but W instead of V

Design equation and conversion

dFA
  rA '
dW
F A0 dX
FA  FA0 1 X  - r'A 
dW
dFA  FA0 dX
X
dX
W  FA0 
0
 rA'

From this equation we can find weight of catalyst W required

to achieved the conversion X.

Note: rA’=gmol/s.g(catalyst)
Reactor Design Equations: Summary
Reactor Mole Balance: Summary
Mole Balance Algebraic Integral
Reactor Comment
Differential Form Form Form

Batch • No spatial variations

dNA NA0 dNA
• Fin = Fout =0  rA V t1  
• V = constant dt NA1 - rA V

CSTR • No spatial variations

• Well mixed - const. F A0  FA
C, T, rxn rate. ― V ―
• No accumulation  rA
• Steady state
PFR • Steady state dFA F A0 dFA
 rA V1  
dV F A1 - rA
PBR • Steady state dFA F A0 dFA
 rA' W1  
dW F A1 - rA'
 By sizing a chemical reactor we mean we're either
detering the reactor volume to achieve a given
conversion or determine the conversion that can be
achieved in a given reactor type and size.

 For flow system, i.e. CSTR and PFR, reactor size can
also be determined using a graph.

 Given -rA as a function of conversion,-rA=f(X), one can

size any type of reactor. We do this by constructing a
Levenspiel plot.
 Application of the Design Equations
Continuous-Flow Reactors

CSTR PFR

F A0 F A0
 rA  rA X
VCSTR = FA0X/-rA VPFR= ∫FA0/-rA dX
0

X X
 Reactor Sizing
Reactor volume required is always reciprocal in rA & proportional
to X .
dX
X
F A0 .X
PFR: V  FA0  CSTR: V
0
 rA  rA

Levenspiel plot:
Example 1
We consider the isothermal gas-phase
isomerization reaction
X -rA (mol/dm3.s)
AB 0.0 0.45
0.1 0.37
The laboratory measurements given in Table
show the chemical reaction rate as a function of 0.2 0.30
conversion. 0.4 0.195
The temperature was 500K (440°F), the total
pressure 830kPa (8.2kPa), and the initial 0.6 0.113
charge of pure A. 0.7 0.079
Given molar flow rate FA0=0.4mol/s/s 0.8 0.05
Calculate the volume necessary to achieve
80% conversion in
a. CSTR
b. PFR
Solution (CSTR)
Data provided: FA0=0.4mol/s, conversion, needed X = 0.8 and rA
at X=0.8 is 0.05

Based on the table the Levenspiel plot can be constructed

x 0.0 0.1 0.2 0.4 0.6 0.7 0.8

 mol 
 rA  3  0.45 0.37 0.30 0.195 0.113 0.079 0.05
m s 

1  m3 s 
  2.22 2.70 3.33 5.13 8.85 12.7 20
 rA  mol 

 FA0  3
 m   0.89 1.08 1.33 2.05 3.54 5.06 8.0
  rA 

FA0 .X
The design equation for CSTR VCSTR 
 rA
Solution (CSTR)

mol
0.4  0.8
VCSTR  s
mol
0.05 3
m .s

 6.4m3  6400dm3  6400L

 Solution (PFR)
The design equation for PFR

FA0 dX
 rA
dV
FA0 dX
 dV 
 rA

V??
V X
Solve using Simpson rule
FA0 dX
0 dV  0  rA
X X
dX 1
V  FA0  or V  FA0  dX Integral form
0
 rA 0
 rA

Simpson rule: Fogler, 4th Ed. Appendix A.4 p. 1013

Process data
x 0.0 0.1 0.2 0.4 0.6 0.7 0.8

 mol 
 rA  3  0.45 0.37 0.30 0.195 0.113 0.079 0.05
m s 

1  m3 s 
  2.22 2.70 3.33 5.13 8.85 12.7 20
 rA  mol 

 FA0  3

 r
m   0.89 1.08 1.33 2.05 3.54 5.06 8.0
 A

Area under plot data, using 1/3 Simpson’s Rule

X2
h
 f(X)dX  f(X 0 )  4f(X 1 )  f(X 2 )
X0
3

X
withh  ΔX
2
Using 1/3 Simpson’s Rule
0.8
1 0.4 h h
0 rA dX  3 2.22  4(5.13)  20
 5.696

X
1
V  FA0  dX
0
 rA
mol  m3 .s 
 0.4   5.699 
s  mol 

 2.280m3 /2280l
Reactors in Series
The exit of one reactor is fed to the next one.

Given –rA as function of conversion, one can design any

sequence of reactors.

Valid only for NO side stream

moles of A reacted up to pointi

Xi 
moles of A fed to first reactor

FAi  FA0  FA0 X i

 PFR-CSTR-PFR
X=0 X1
FA0 FA1
V1

PFR

V2 X2 X3
FA1  FA0  FA0 X 1 CSTR
FA2 FA3
V3

PFR
FA2  FA0  FA0 X 2
FA3  FA0  FA0 X 3
CSTR-PFR-CSTR

FA0 X 1
V1 
 rA1
X2
FA0
V2  X  rA2 dX
1

FA0(X X2 )
V3  3
 rA3
Example 2
For the two CSTRs in series, 40% X=0
FA0
conversion is achieved in the first
reactor. What is the total volume of the X1
FA1
two reactors necessary for 80% overall
conversion of the species A entering V1
CSTR1
reactor 1? (If FA2 is the ,molar flow rate of A
exiting from the last reactor in the V2 X2
FA2
sequence, FA2 = 0.2 FA0). FA0=0.867 mol/s CSTR2

x 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.85

 mol 
 rA  3 
0.0053 0.0052 0.0050 0.0045 0.0040 0.0033 0.0025 0.0018 0.00125 0.001
 dm s 

1  dm3s 
  189 192 200 222 250 300 400 556 800 1000
 rA  mol 
Solution 2
1000
CSTR2
-1/rA (dm3.s/mol)
800

600

400
CSTR1
200

0
0.0 0.2 0.4 0.6 0.8 1.0
Conversion, X
Solution 2 (Cont.)
Reactor 1 Reactor 2
When, X= 0.4 X= 0.8

1 1
 250dm3 .s/mol  800m3 .s/mol
 rA  rA

Then, Then,
 1   1   1 
V1  FA0   X  0.867 0.4  V2  FA0  X 2  X 1  
 r
 A1   r
 A1    rA1 
 mol dm s 3
 mol dm3s 
  0.867  250 0.4    0.867  800 0.8 - 0.4 
 s  mol   s  mol 

V1  86.7dm3(liters) V1  277.4dm3(liters)

V  V1  V2  364dm3(liters)
What is the volume necessary to achieve 80%
conversion of the species A entering in one CSTR
reactor ?

Please make a comparison in terms of volume

between CSTRs in series and one CSTR . What is
your conclusion ?
The sum of the two CSTR reactor volumes in
series is less than the volume of one CSTR
to achieve the same conversion.
Example 3
For the two PFRs 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? FA0=0.867 mol/s

Ans: Total volume = 225dm3

x 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.85

 mol 
 rA  3  0.0053 0.0052 0.0050 0.0045 0.0040 0.0033 0.0025 0.0018 0.00125 0.001
m s 

1  m3 s 
  189 192 200 222 250 300 400 556 800 1000
 rA  mol 
Some Further Definitions
Relatives Rates of Reactions

Space Time

Space Velocity
 Relatives Rates of Reaction
The relationship can be expresses directly from the
stoichiometry of the reaction,

aA  bB  cC  dD
Lowercase letters –stoichiometric coefficients.
Taking A as a basis of calculation, we divide with the
stoichiometric coefficient of A, we get;
b c d
A B
 C  D
a a a
Every mole of A that is consumed = c/a moles of C appear .
or
Rate of formation of C = c/a (rate of disappearance of A)
Every mole of A that is consumed = c/a moles of C appear .
or
Rate of formation of C = c/a (rate of disappearance of A)

c c
r  ( r )   (r )
C a A a A

 rA  rB rC rD
  
a b c d
Very important relationship for the relatives rates of reaction.
 Space Time,
Is the time necessary to process one reactor volume of fluid
based on entrance conditions.

The time it takes for this fluid to enter the reactor completely is
the space time. It also called (holding time or mean
residence time).

V volume
 time
0 volume/time

Where 0 is entrance volumetric rate

 Space Time, (Cont.)
For reactions in which the rate depends only on the concentration,
of one species [-rA = f(CA)] it is easy to report –rA as function of
concentration rather than conversion.

The special case in PFR when , v  ν

FA0  FA C A0 0  C A C A0  C A
X  
FA0 C A0 0 C A0

When, X  0, C A  C A0
When, X  X, C A  C A

Differentiating yields,
 dC A
dX 
C A0
 Space Time, (Cont.)
 dC A
dX 
C A0
X
dX
PFR: V  FA0 
0
 rA

C A0
dC A
V  0 
CA
- rA

C A0
dC A
 
CA
- rA
CA1 CA0

Figure x
 The curve in Figure x shows a typical curve of the
reciprocal reaction rate as a function of concentration for
an isothermal reaction carried out at a constant volume.

• The area under the

curve gives the
space time
necessary to reduce
the concentration of A
from CA0 to CA

CA1 CA0
Figure x
 Space Velocity (SV)
0 1
SV  SV 
V 

Two type of SV commonly used in industry :

GHSV Gas Hourly Space Velocity, h-1

v0 measured at standard temperature and
pressure (STP)

LHSV Liquid Hourly Space Velocity, h-1

v0 at some reference temperature