2.

Conversion and Reactor Sizing

1. Conversion
2. Design Equations
3. Reactor Sizing
4. Numerical Evaluation of Integrals
5. Reactors in Series
6. Space Time

Objectives
After completing Chapter 2 the reader will be able to:
1. Define conversion and space time.
2. Write the mole balances in terms of conversion for a batch reactor, CSTR, PFR, and PBR.
3.Size reactors either alone or in series once given the molar flow rate of A, and the rate of reaction, - rA,
as a function of conversion, X.

1. Conversion
Conversion is the measure of reaction's progress towards completion.
Consider the general equation aA + bB → cC + dD

b c d
We will choose A as our basis of calculation. A+ B⎯
⎯→ C + D
a a a

The basis of calculation is most always the limiting reactant. The conversion X of species
A in a reaction is equal to the number of moles of A reacted per mole of A fed, ie
X = (moles reacted ) /( moles of A fed )

Batch Flow

X =
( N A0 − N A ) X =
(FA0 − FA )
N A0 FA0

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.
moles of A in  moles of A initially fed  moles of A that have been 
 = − 
 reactor at time t  to reactor at t = 0  consumed by chem reaction 

N A = N A0 − N A0 X

Flow:
molar flow rate at  molar flow rate at  molar flow rate at which A
 = − 
 which A leaves the system  which A fed to the system consumed within the system 

FA = FA 0 − FA 0 X

2. Design Equations

The design equations presented in Chapter 1 can also be written in terms of conversion.
The following design equations are for single reactions only. Design equations for
multiple reactions will be discussed later.

Reactor Mole Balances in Terms of Conversion

a. Derivation of Batch Reactor Design Equations

When no spatial variations in T and concentration exists, the mole balance on species
dN A
A for a batch system reduces to the following equation: = rAV (1)
dt

This equation valid whether or not the reactor volume is constant for batch reactors we
are interested in determining how long to leave the reactants in the reactor to achieve a
certain conversion X. To determine this length of time, we transform the mole balance
in terms of conversion by differentiating the equation for the number of moles of A in
the reactor after a conversion X has been achieved, N A = N A0 − N A0 X , with respect to
time, while remembering that N A0 is the number of moles of A initially present and is
dN A dX
therefore a constant with respect to time: = 0 − N A0 (2)
dt dt

dX
Combining the above equation with (1): − N A0 = rAV
dt

dX
For a batch reactor, the design equation in the differential form: − N A0 = rAV
dt
(3)

For batch reactor systems in which reactor volume varies while reaction is proceeding,
the volume may usually be expressed either as a function of time along or of
conversion along, for either adiabatic or isothermal reactors. So, the variables of the
dX
differential equation can be separated in one of the following ways: Vdt = N A0 or
− rA
dX
dt = N A0
− rAV
 These equations are integrated with the limits that the reaction begins at time zero (t=0,
X=0). When the volume is varied by external source in a specific manner such as a
piston compressing the reacting gas, the equation relating time and conversion will be:
t X
dX
0 Vdt = N A0 
0
− rA

To determine the time to achieve the specified conversion X, we first separate variables
dX
in eqn. (3) as follows: dt = N A0 this equation is now integrated with the limits
− rAV
that reaction begins (t=0,X=0), carrying out the integration we obtain the time
necessary to achieve conversion X in a batch reactor:

X (t )
dX
t = N A0 0
− rAV
- time necessary to achieve conversion X in the batch reactor.

b. Derivation of CSTR Design Equations

The equation resulting from a mole balance on species A occurring in CSTR:

FA0 − FA = −rAV we now substitute for the exiting molar flow rate of A , FA , in terms
of the conversion X and entering molar flow rate FA0 , by using equation
FA0 − FA = FA0 X and combining it with the above eqn. to give: FA0 X = −rAV

We can rearrange this eqn to determine the CSTR volume necessary to achieve a
FA 0 X
specified conversion X: V = - algebraic form of design equation
− rA

1. Derivation of PFR Reactor Design Equations

dFA
Differential equation = rA multiply by (-1) we have mole balance equation for
dV
− dFA
species A in the reaction: = −rA
dV

For flow system, FA in terms of the entering molar flow rate FA0 and the conversion X:
FA = FA0 − FA0 X , substituting this eqn. into above gives the differential form of the
dX
design equation for PFR: FA0 = −rA
dV
 We now separate variables and integrate with the limits V=0, when X=0 to
obtain the PFR volume necessary to achieve a specified conversion X:
X
dX
V = FA 0  - integral form
0
− rA

c. Derivation of PBR Reactor Design Equations

dFA = 0 − FA0 X
dFA
= rA FA = FA 0 − FA 0 X dX
dW − FA 0 = rA
dW

dX
FA 0 = −rA - differential form
dW

FA0 dX
= dW with W=0, X=0
− rA

X
dX
W = FA 0  - catalyst weight in PBR necessary to achieve a specified
0
− rA
conversion X when the total pressure remains constant

Reactor Differential Algebraic Integral

Batch

CSTR

PFR
PBR

3. Reactor Sizing
Given -rA as a function of conversion,-rA=f(X), one can size any type of reactor. We do
F 1
this by constructing a Levenspiel plot. Here we plot either A0 or as a function of
− rA − rA
F
X. For A0 vs. X, the volume of a CSTR and the volume of a PFR can be represented
− rA
as the shaded areas in the Levenspiel Plots shown below:

Levenspiel Plots
4. Numerical Evaluation of Integrals

The integral to calculate the PFR volume can be evaluated using a method such as
Simpson's One-Third Rule:

NOTE: The intervals ( ) shown in the

sketch are not drawn to scale. They should
be equal.
 x2 − x1 x1 = x0 + x
x = Where
2 x 2 = x 0 + 2 x

Simpson's One-Third Rule is one of the more common numerical methods. It uses
three data points. Other numerical methods (see Appendix A, pp 924-926) for
evaluating integrals are:

1. Trapezoidal Rule (uses two data points)

2. Simpson's Three-Eighth's Rule (uses four data points)
3. Five-Point Quadrature Formula

5. Reactors in Series

Given -rA as a function of conversion, one can also design any sequence of reactors:

Only valid if there are no side streams

Consider a PFR between two CSTRs

6. Space Time
The conversion of reactants in chemical reactors relates to the time that the chemical
species spend in the reactor. Two types of time-parameters are commonly used in CRE
are: space time and residents time.
We should be clearly aware of the distinction between these two measures of time,  and t .

They are defined as follows:

V C A0V xA dX A
= = ( hr ) t = C A0  ( hr )
0 FA0 0 ( − rA )(1 +  A X A )

V
For constant density systems (all liquids and constant density gases)  = t =


The Space time, (tau)  , is obtained by dividing the reactor volume by the volumetric
V
flow rate entering the reactor:  = -time needed to treat one reactor volume of feed.
0

Space time is the time necessary to process one volume of reactor fluid at the entrance
conditions. This is the time it takes for the amount of fluid that takes up the entire volume
of the reactor to either completely enter or completely exit the reactor.

The two space velocities commonly used in industry are the liquid-hourly and gas-hourly
space velocties, LHSV and GHSV, respectively

0
LHSV =
liquid
-Liquid Hourly Space Velocity (the ʋ0 ,frequently measured as that of a
V
liquid feed rate at 60 or75 °F even though the feed to the reactor may be a vapor at some
higher temperature.)

0
GHSV = STP
Gas Hourly Space Velocity ( the ʋ0, is normally measured at standard
V
temperature and pressure (STP))