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The chemical conversion process of any raw
materials to products could pass through a number of
steps. For illustration see the following schematic approach:
Raw
Materials
1 2 3 in the reactors, hence the chemical reactor is the heart of any
4 chemical processes.
Wanted
and
unwanted
Figure 1.1 Steps of the chemical conversion
process
Products
Step 1. Physical preparation of raw materials( Purification,
Grinding etc.).
Step 2. Chemical process with partial conversion
Step 3. Separation of non-converted raw materials
Step 4. Separation of unwanted and wanted products.
A Chemical reactor is a vessel or a container into which a
chemical reaction takes place. The size of such reactor can
be a laboratory beaker or an industrial reactor, for example
ammonia reactor, which has diameter up to 3 meter and length up
toA30 meter. reactor
chemical
•is a device in which change in composition of matter occurs
by chemical reaction
•is a device also involved in energy production, as in engines
(internal-combustion,
(internal combustion, jet, rocket, etc.) and in certain
electrochemical cells (lead-acid, fuel), in animate objects
(e.g., the human body),etc.. The rational design of this last is
rather beyond our capabilities
•is usually the “heart” of an overall chemical or biochemical
process
•is used to carry out the reaction and that is used as a tool for
determining something about the reacting system: rate of
reaction, and dependence of rate on various factors, such as
concentration of species j(cj) and temperature (T)
The steps of a chemical process can be simple or complex,
depending upon the purity of the raw material, the desired quality
of the products etc.
In the above processes, the steps 1, 3 and 4 are physical
treatments and are mainly carried out in unit operations. Step 2
is the chemical treatment / process / which is carried out
The main objective of the chemical engineer is to design
appropriate reactor and or analysis of performance of
chemical reactors to secure quality of the wanted products
with a minimum cost of production using the tools of
chemical reaction engineering.
Chemical reaction engineering (CRE)
• is concerned with the rational design and/or analysis of
performance of chemical reactors(i.e the performance of
the reacting system – Kinetics[ Rate of Reaction])
• is a means to determine something about the reactor: size,
flow and thermal configuration, product distribution, etc.
• design includes determining the type, size, configuration,
cost, and operating conditions of the device
The key component in any chemical process is the Chemical
Reactor. A good reactor is
9if it can handle impure raw materials
9or not produce impurities in the product
The cost of production depends on step 2, i.e., appropriate
design of a reactor. To ensure good designing of a reactor in
the chemical treatment under step 2, it needs:
• Information, knowledge and experience from the different
sciences such as fluid mechanics, heat transfer, mass transfer,
economics etc.
•To answer the following two questions:
•What changes can we expect to occur? :-Thermodynamics
•How quickly will they take place? :-Kinetics
The second question deals with the various rates of processes
such as chemical kinetics, heat transfer and mass transfer.
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1.1. Classification of Reactors

Reactors can be classified in a variety of ways:
Thermodynamics Fluid Flow Mathematics ¾ based on the size,
¾ method of operation and
¾the phase involved in the process
Kinetics

Masss transfer
Generally there are four basic forms of homogeneous
chemical reactors which differ from each other in their
mixing
gp pattern
Chemical
Reactor
Heat transfer •The batch reactor (BR)
•The semi-batch reactor (SBR)
Materials
•The continuous-stirred tank reactor(CSTR)
Chemical ƒThe plug-flow reactor (PFR

Economics
Products $P

In the above, all reactors are also named based on the thermal The design procedure for homogeneous and heterogeneous
operations such as isothermal, adiabatic and non- reactors is essentially the same solving the required size
isothermal reactors. of the reactor
Most of the industries now a days are working with this is done by establishing
heterogeneous catalytic reactors, some of them are: 9 material balance and energy balance for specific
•Fixed Bed Gas Reactors
type of reactors involved
•Non-isothermal, Non-adiabatic Fixed Bed (NIHAF) Reactors.
9 finding the appropriate rate of equation
•Fixed Bed Gas-Liquid Reactors.
1.2 Design Concept
oTrickle Bed Reactors
The design
g of a reactor involves the following
g concepts:
p
Fixed Bed Bubble Reactors(FBBR)
oFixed
1.2.1 Steady-State Condition Concept
•Fixed Bed Reactors
This is a condition, where at the operation the variables at each
•Suspended Bed Reactors.
point within the system do not vary with the time. Therefore, in
oContinuous Stirred-Tank Reactors(CSTR)
the reactor the following variables remain unchanged with the
oSlurry Reactors
time.
•The concentration of the reactants and products.
• Bulleted Bed Reactors
•The reaction temperature
• Three Phase Transport Reactors
•The reaction rate

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In steady-state condition, where the above compositions 1.2.4. Calculation concept

remain unchanged with time. Hence, there is no Consider the general equation,
accumulation. On the other side, this type of operation is simple aA + bB → cC + dD
to model (simple equipment) and accomplish in the case of From the equation we select an element to be the basis of
continuous reactors calculation, such as A. The base of calculation is most always
the limiting reactant. One of the criteria to select the limiting
1.2.2 Unsteady-State Condition Concept reactant in a single reaction is the cost of the reactant.
This is opposite to the steady-state condition i.e., the
1.2.5. Conversion
compositions change with time and therefore,
The conversion of species
p A in a reaction is equal
q to the number
accumulations exist.
exist This type of reactor is complicated to
of moles of A reacted per mole of A fed.
model and only used in batch reactor.
moles of A reacted
XA =
moles of A fed
1.2.3. Ideal concept in the reactor To understand the concept of conversion, reaction,
The contents of the reactor are instantaneously and aA + bB → cC + dD
perfectly mixed i.e., ideally mixed, so that the condition
through out the reactor remains the same. is carried out in a batch reactor under isothermal condition. This
is illustrated in Figure 1.1. The conversion obtained through time
is calculated in table 1.1.

•For Irreversible reactions

nA,0 The maximum value of conversion, XA, is that for complete
nA conversion, i.e., XA = 1.0
•For Reversible reactionss
The maximum value of conversion, XA, is the equilibrium
Figure 1.1 Variable in batch reactor conversion, i.e., XA = XA,eq
t (min) nA XA Progress Test 1.1 For the reaction
0 n A,0 0
10 n A,0 05
0.5 aA + bB → cC + dD
2 Write equilibrium constant in terms of conversion
20 n A,0 0.75
4
30 n A,0 0.88
8
40 n A,0 0.99
16

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1.2.6 Selectivity If the system is also at constant density, this can also be written
Is the formation of the desired product (species j) divided CB
SB =
by the formation of all products CA,0 - CA
amount of desired product j formed
Sj = and, for the A B C or A B, A C
amount of all products formed systems, the selectivity to form B becomes
This is a number that goes from zero to unity as the selectivity CB
improves. We can use the number of moles nj, chosen on some SB =
basis for each species
p such that we divide each nj by y its 1.2.7Yield CB + CC
stoichiometric coefficient to normalize them. For a steady- in multiple
l l reactions is the
h amount off the
h desired
d d product
d formed
f d
state flow system the molar flow rates Fj are appropriate. divided by the amount of the reactant fed
desired product j formed
If we can identify a reactant A on which to base the selectivity, Yj =
then we can define the selectivity (total selectivity) as reactant fed
For reactant A and product B with one mole of B formed per mole
nB FB of A reacted, the yield is given by the expression
SB = =
n A,0 - n A FA,0 - FA nB F C
YB = = B = B
as long as loss of one mole of A can form one mole of B. n A,0 FA,0 CA,0

Note finally that the yield is always the selectivity times the Using Differential/ instantaneous/ selectivity, for a single 
conversion reactant A, the product ratio is, 
YB = SBXA
dC B dC
sB = =− B
Since the conversion is based on a reactant species, the yield is dC B + dCC dC A
based on a specific product and a specific reactant.
For our A B C and A B, A C reaction Which is the rate of forming B divided by the rate of loss of A or which 
systems, species A is the reactant, species B is the desired determines to what extent reactant A being is converted into B at 
product and C the undesired product,
product, product and there is no change in p g
some place or at some moment. This is a useful tool for choosing local 
number of moles ( − υ1, A = υ1, B = −υ 2, B = υ 2,C = 1) so these reaction conditions in any reactor.
expressions become particularly simple,
Using the above equation, we can formulate:
CA,0 - CA CB CB dC B = − s B dC A
XA = SB = =
CA,0 CB + CC CA,0 − CA And integrating, we obtain
CA
C
YB = SBXA = B C B = − ∫ s B dC A
CA,0 C A,0

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The total selectivity  can be found by writing as If α1 =  α2 , then the integral becomes

CB -1 CA CA
k1 k
SB = = ∫ sB dC A CB = − ∫ dCA = 1 (CA,0 - CA )
C A, 0 − C A C A, 0 − C A C A, 0 CA, 0 k + k k1 + k2
1 2
If α1 = 0 and α2 =1 , then this expression becomes
k k +k C
For two parallel irreversible reaction with orders α1, α2 
becomes
CA
k1
CB = − ∫ dCA = 1 ln 1 2 A,0
CA
r1 CA
k1Cα1A CA, 0 k + k C k2 k1 + k2CA
CB = − ∫ dCA = − ∫ dCA 1 2 A

CA,0 r + r CA,0 k C A + k C A
α1 α2 and the total selectivity is
1 2 1 2
CB k1 k +k C
SB = = ln 1 2 A,0
CA,0 − CA k2 (CA,0 − CA ) k1 + k2CA

1.2.8 Throughput (capacity) Feed Rate 1.4 Energy Balance

This is the volumetric or mass flow A similar word statement as of material balance can be used for energy
• rate through the reactor system balance, i.e the application of the principle of conservation of energy leads to
mj an energy balance which is in general states that:
C=
t Rate of Rate of Rate of Rate of
Where • is the mass flow rate of species j Accumulation = Energy - Energy + Energy
mj of Energy In Out Production

1.2.9 Load (Intensity) In principle, all forms of energy, like heat, kinetic energy, potential
This is the volumetric or mass flow rate per unit reactor energy, electrical and magnetic field must be taken into
volume or catalyst mass. • • consideration.
id ti I mostt reactor
In t calculations,
l l ti th terms
the t with
ith
C mj 1 mj 1 thermal energy and work done on the surroundings are of the
I= = = main importance.
V t V t W Hence, leaving out the other effect, the energy balance for an
1.3 Material Balance see Rxn Eng’g I - Kinetics open system in which reaction takes place, illustration is given in
the Figure 1.2

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dH Equation (1.10.2) is the starting expression for treating heat

HF HE
effects for batch and continuous processes
dt
In a batch process
The enthalpy change should be expressed into two elements:
Q i)The enthalpy change with time due to the change in
Figure 1.2 Energy balance on an open system: HF – inflow of composition. In another word, the energy change due to
enthalpy; HE – outflow of enthalpy; Q – rate of heat supply from the heat of the reaction.
the surrounding or withdrawn from the system Using equation
(1.10) the energy balance for the above open system is ΔH R (rV )dt
dH ( 1.10.1)
1 10 1) ii) The enthalpy change due to the change of temperature
HF − HE + Q =
dt mT CP dT
or dH hence
H F − H E + KA(TS − T ) = (1.10.2)
where dt dH = mT CP dT + ΔH R (rV )
K-Overall heat transfer coefficient
Where : mT is the total mass of the reaction mixture; CP is the
TS-Surrounding (cooling, heating) temperature
specific heat for the composition of the mixture
A- Effective area for heat transfer
T- The temperature of the reaction mixture In a batch process where there is no in- and out-flow, then the
∆HR - Heat of reaction energy balance equation (1.10.2 ) yields to

mT C P
dT
+ ΔH R (rV ) = KA(TS − T )
dt
In a continuous process where accumulation is not existing,
the energy balance equation then becomes
H E − H F = dH = KA(TS − T )
The enthalpy change should be expressed
H E - E F = dH = FT C P dT + ΔH R (rV )
Then, the energy balance for continuous process is
FT C P dT + ΔH R ( rV ) = KA(TS − T )
Where : FT is the total molal feed flow rate; CP is the molal heat
capacity of the reaction mixture
(1.11) 1.5 Designing of a Reactor
In a reactor design, the main parameters are, to chose the
type of reactor, to select the method of operation and to find the
size of the reactor.
In the selection, common types of reactors and operation
methods are known. Therefore, the choice of reactor would be
made on the basis of profit, safety and environmental factors
which will influence the reactor performance.
Sizing of a reactor means to determine the reactor volume
(1 12)
(1.12)
necessary to achieve a specified conversion. The condition in the
reactor varies with position as well as with the time and therefore,
it is necessary to find the rate equation.
(1.13) Normally the rate of reaction is expressed in terms of the
concentration, but not in terms of conversion. However, we
need to express the concentration of the reacting species in terms
of conversion, for which we use stoichiometry relationship for
batch and flow processes.

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1.5.1 Batch Process - see Rxn Eng’g I- Kinetics

1.5.2 Flow Process

- see Rxn Eng’g I- Kinetics

1.6 Conversion in multiple reactions

- see Rxn Eng’g I- Kinetics