Optimization of Chemical

Reactors

By
Prof. Dr. Javaid Rabbani Khan
Reactors: A Quick Review

 Every chemical reaction involves the transfer

of reactants and products of reaction along
with absorption or evolution of heat.

 Physical design of the reactor depends upon:

 Temperature
 Pressure
 Rate of Chemical Reaction
Modelling and Optimization of Reactors

 Optimization in the design and operation of a

reactor focuses on:
 Formulating a objective function
 Limited by type of reaction/reactor, like equilibrium
conditions and catalyst activity
 Mathematical description of the reactor using
algebraic, ordinary differential and partial
differential equations.
 Limited by a set of constraints like, order and
molecularity of reaction limits rate equation
Cont…
 Factors affecting modelling of reactors
 The number and nature of the phases present in
the reactor (gas, liquid, solid, and combinations )
 The method of supplying and removing heat
(adiabatic, heat exchange mechanism, etc.)
 The geometric configuration (empty cylinder,
packed bed, sphere, etc.)
 Reaction features (exothermic, endothermic,
reversible, irreversible, number of species,
parallel, consecutive, chain, selectivity)
 Stability
 The catalyst characteristics
Mathematical Equations for Reactors
Objective Function for Reactors
 Maximize conversion (yield) per volume with respect to time
 Maximize production per batch
 Minimize production time for a fixed yield
 Minimize total production costs per average production costs with
respect to time per fraction conversion
 Maximize yield per number of moles of component per
concentration with respect to time or operating conditions
 Design the optimal temperature sequence with respect to time per
reactor length to obtain (a) a given fraction conversion, (b) a
maximum rate of reaction, or (c) the minimum residence time
Cont…
 Adjust the temperature profile to specifications (via sum of
squares) with respect to the independent variables
 Minimize volume of the reactor(s) with respect to certain
concentration(s)
 Change the temperature from To to Tf in minimum time subject to
heat transfer rate constraints
 Maximize profit with respect to volume
 Maximize profit with respect to fraction conversion to get optimal
recycle
 Optimize profit per volume per yield with respect to boundary per
initial conditions in time
 Minimize consumption of energy with respect to operating
conditions
Optimization Techniques for Reactor

 All of the various optimization techniques

studied can be applied to one or more types
of reactor models.

 The reactor model forms a set of constraints

so that most optimization problems involving
reactors must accommodate steady-state
algebraic equations or dynamic differential
equations as well as inequality constraints
Cont…

 In considering a reactor by itself, keep in

mind that a reactor will no doubt be only one
unit in a complete process, and that at least a
separator must be included in any economic
analysis

 Figure 14.1 depicts the relation between the

yield or selectivity of a reactor and costs
Figure 14.1
OPTIMAL DESIGN OF AN AMMONIA
REACTOR
Statement
This example based on the reactor described
by Murase et al. (1970) shows one way to
mesh the numerical solution of the differential
equations in the process model with an
optimization code. The reactor, illustrated in
Figure E14.2a, is based on the Haber
process.
Cont…

 Figure E14.2b illustrates the suboptimal

concentration and temperature profiles
experienced. The temperature at which the
reaction rate is a maximum decreases as the
conversion increases
Feed gas composition (mole % )
N2 : 21.75, H2 : 62.25,
NH3 : 5, CH4: 4, Ar : 4
Figure E 14.2a
Figure E 14.2 b
Notation and Data
Assumptions
 Assumptions made in developing the model are
 The rate expression is valid
 Longitudinal heat and mass transfer can be ignored
 The gas temperature in the catalytic zone is also the
catalyst particle temperature
 The heat capacities of the reacting gas and feed gas
are constant
 The catalytic activity is uniform along the reactor
and equal to unity
 The pressure drop across the reactor is negligible
compared with the total pressure in the system
Defining Objective Function
 The objective function for the reactor
optimization is based on the difference
between the value of the product gas
(heating value and ammonia value) and the
value of the feed gas (as a source of heat
only) less the amortization of reactor capital
costs. Other operating costs are omitted.
Finally it is :
Constraints
 Equality constraints
 Only 1 degree of freedom exists in the problem
because there are three constraints; x is
designated to be the independent variable

 Inequality constraints
Energy Balance

 For Feed Gas

--------- (b)

 For Reacting Gas

Mass Balance (Basis of Nitrogen)
Partial Pressure for Reacting Species

 For reaction in terms of Nnitrogen, the partial

pressure are given as:
Solution Procedure
 Because the differential equations must be
solved numerically, a two-stage flow of
information is needed in the computer
program used to solve the problem. Examine
Figure E14.2c
Result of optimization

 The code Generalized Reduced Gradient2

was coupled with the differential equation
solver LSODE, resulting in the following exit
conditions: