ERT 316: REACTION ENGINEERING

CHAPTER 1
MOLE BALANCES

1
OUTLINE
Introduction
Chemical Species

Chemical Reaction

Rate of Reaction

General Mole Balance Equation

Batch Reactor

Continuous-Flow Reactors

Industrial Reactors

2
INTRODUCTION
Application of Chemical Reaction Engineering

Waste treatment

Microelectronics Living system

Manufacturing of
Nanoparticles chemical &
pharmaceuticals

3
1. CHEMICAL SPECIES

What are chemical species?

Any chemical component or element with a given
identity.
Identity of a chemical species is determined by
the kind, number, and configuration of that
species atoms.
Kind of species- methane, butene, butane

Number of atoms- eg: CH4: 1 C, 4 H

Configuration of atoms- arrangement of the

atoms
4
 Can they be considered as different
SPECIES?

Kind: Same (Butene)

Number of atoms: Same (C4H8)
Configuration: Different arrangement

ANSWER: Yes. We consider them as two different

species because they have different configurations. 5
2. CHEMICAL REACTION
Chemical reaction is any reaction when one or
more species lost their identity and produce a
new form by a change in the kind or number of
atoms in the compound, and/or by a change in
structure or configuration of these atoms.

HOW????
6
2. CHEMICAL REACTION
Species may lose its chemical identity by:
1) Decomposition (by breaking down the
molecule into smaller molecule)
Eg: C A + B
2) Combination (reverse of decomposition)
3) Isomerization ( neither add other molecule nor
breaks into smaller molecule)

7
 It tells how fast a
number of moles of
one chemical species
to form another
3. RATE OF REACTION, rA chemical species.

rA ,the rate of reaction: is the number of moles of A

reacting (disappearing) per unit time per unit
volume ( mol / dm3 s ).

rA , is the rate of formation (generation) of species A.

rA , is a heterogeneous reaction rate: the no of moles
of A reacting per unit time per unit mass of
catalyst (mol / s g catalyst)

8
 4. THE GENERAL MOLE BALANCE EQUATION
A mole balance of species j at any instant time:

Rate of generation Rate of

Rate of flow Rate of flow
of j by chemical accumulation
of j into the of j out of
reaction within of j within
system the system
the system the system
(moles/time) (moles/time)
(moles/time) (moles/time)

In - Out + Generation = Accumulation

dN j
Fj0 - Fj + Gj =
dt
V
dN j
Fj0 - Fj + r j dV = 9
0 dt
4. THE GENERAL MOLE BALANCE EQUATION
Consider a system volume :
System volume

Fj0 Gj Fj

General mole balance:

Fj0 - Fj + Gj = dNj/dt
In - Out + Generation = Accumulation
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THE GENERAL MOLE BALANCE EQUATION
Condition 1:
If all the the system variables (eg: T, C) are
spatially uniform throughout a system volume:

Gj = rj.V
moles moles
volume
time time volume

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THE GENERAL MOLE BALANCE EQUATION
Condition 2:
If the rate of formation, rj of a species j for the
reaction varies with position in the system
volume:
V1
rj1 V2
Fj0 Fj
rj2

The rate of generation Gj1:

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Gj1=rj1V1
4. THE GENERAL MOLE BALANCE EQUATION
The total rate of generation within the system
volume is the sum of all rates of generation in
each of the subvolumes.
M M
G j G ji r ji Vi
i 1 i 1

Taking the limit M, and V0 and

integrating,
V
G r j dV
13
0
TYPE OF REACTORS

Batch

REACTORS

in

Continuous
Flow
out
5. BATCH REACTORS
The reactants are first placed inside the
reactor and then allowed to react over time.
Closed system: no material enters or
leaves the reactor during the time the
reaction takes place.
Operate under unsteady state
condition. the conditions inside
Advantage: high conversion the reactor (eg:
concentration,
temperature) changes
over time

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5. BATCH REACTORS: DERIVATION
Batch reactor has neither inflow nor outflow
of reactants or products while the reaction is
carried out:
FA0 = FA = 0

General Mole Balance on System Volume V

dN A
FA0 - FA + GA =
dt

dN A
GA
dt 16
5. BATCH REACTORS: DERIVATION
Assumption: Well mixed so that no variation in
the rate of reaction throughout the reactor
volume: dN A
rAV
dt
Rearranging;
dN A
dt
rAV
Integrating with limit at t=0, NA=NA0
& at t=t1, NA=NA1,
N A1
dN A N A0 dN A
t1 17

N A 0 rAV N A1 rAV
 6. CONTINUOUS-FLOW REACTORS: STEADY STATE
1. Continuous-Stirred Tank Reactor
(Backmix/ vat)
open system: material is free to enter

or exit the reactor

reactants are fed continuously into the
reactor.
products are removed continuously.
operate under steady state condition
perfectly mixed: have identical

properties (T, C) everywhere within the vessel.

used for liquid phase reaction 18
6.1 CONTINUOUS-STIRRED TANK REACTOR
DERIVATION
General Mole Balance:

dN A
FA0 - FA + GA =
dt
Assumption:

1.steady state: dN
A
0
dt
2. well mixed: GA rAV

Mole balance: FA0 - FA + rAV = 0

19
F FA0 FA0 FA design equation
V A for CSTR
rA rA
FA C A .v
moles moles volume

time volume time

FA0 FA
V
rA
C A0 v0 C Av
V
rA
20
 6. CONTINUOUS-FLOW REACTORS: STEADY STATE
2. Plug Flow/Tubular Reactor
Consist of cylindrical hollow pipe.

Reactants are continuously

consumed as they flow down the

length of the reactor.
Operate under steady state cond.

No radial variation in velocity, conc,

temp, reaction rate.

Usually used for gas phase reaction

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6.2 PLUG FLOW REACTOR
DERIVATION
General Mole Balance:
V
dN A
FA0 - FA + rA dV =
0 dt
Assumption:

1.steady state: dN A 0
dt
V
FA0 - FA + rA dV = 0
0

Differentiate with respect to V:

dF dFA 22
0 A rA , rA
dV dV
6.2 PLUG FLOW REACTOR
DERIVATION
dFA
rA
dV
Rearranging and integrating between
V = 0, FA = FA0
V = V1, FA = FA1
V1 FA1
dFA dFA
dV V
rA 0 FA 0 rA

FA1
dFA FA0 dFA
V1 23
FA0 rA FA1 rA
 6. CONTINUOUS-FLOW REACTORS: STEADY STATE

3. Packed-Bed Reactor
(fixed bed reactor)
Often used for catalytic process

Heterogeneous reaction system

(fluid-solid)
Reaction takes place on the surface

of the catalyst.
No radial variation in velocity,

conc, temp, reaction rate

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6.3 PACKED BED REACTOR
DERIVATION the reaction rate is
General Mole Balance: based on mass of solid
catalyst, W, rather than
dN A reactor volume
A dW
'
FA0 - FA + r =
dt
Assumption:
dN A
1.steady state: 0
dt

A dW
'
FA0 - FA + r = 0

Differentiate with respect to W:

dFA
rA' 25
dW
6.2 PACKED BED REACTOR
DERIVATION
dFA
rA'
dW
Rearranging and integrating between
W = 0, FA = FA0
W = W1, FA = FA1

dFA V1 FA1
dFA
dW W
rA' 0 FA 0 rA'

FA1 FA0
dFA dFA
W1 26
FA0 rA' FA1 rA'
SUMMARY OF REACTOR MOLE BALANCE
Differential Algebraic
Reactor Integral Form Comment
Form Form

N A0
No spatial
dN A variations,
Batch dN A t1
unsteady
rAV N A1 rAV
dt state
No spatial
FA0 FA
CSTR - V - variations,
rA steady state
FA 0
dFA
PFR dFA V1 Steady state
rA FA1 rA
dV
FA 0 27
dFA dFA
PBR rA' W1 Steady state
dW FA1 rA'
INDUSTRIAL REACTORS

28

Packed-Bed Reactor at Sasol Limited

Chemical
INDUSTRIAL REACTORS

Fixed-Bed Reactor at British Petroleum (BP): 29

using a colbalt-molybednum catalyst to convert
SO2 to H2S
INDUSTRIAL REACTORS

Fluidized Catalytic Cracker at British Petroleum (BP): 30

using H2SO4 as a catalyst to bond butanes and iso-butanes
to make high octane gas