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Abstract
Chemical Industry is facing new challenges due to Increased Fuel / Feed Stock Cost, Reduced
Engineering Staff, Global Competitions, Short Product Life Cycle and Strict Environmental
Regulations. In face of these challenges, Innovation is critical for the on-going success of any
enterprise. Institutions that don’t innovate disappear. In order to continuously innovate new
process and technology, it is necessary to adapt modern tools that allow the engineers /
technologist to design, test, and implement the concept with rapid pace. Use of simulation and
computer added design software tools have proved to be very helpful in development of new
processes and technology.
In this article, case study has been presented for designing of batch reactor. This Case study
shows that simulation provides a convenient tool for scale up from laboratory data. The
significance of this can easily be visualized. Normal experiments may take 3-4 months, while a
process simulation can provide virtual plant results in a matter of 3-4 days. The product
development cycle time is greatly reduced which helps in bringing new products to the market in
lesser time
Introduction
Optimum Design of Process equipment not only contribute to capital cost saving, it also
contributes to reduced operating cost and trouble free plant operation. Process Simulation and
use of design tools avoids the uncertainty in the design and presents very clear picture of plant
performance even before the installation of the plant. It also helps in reducing the design and
process scale up time and helps in avoiding unnecessary experimentations and guessing. In the
present article, the design procedure of batch reactor using a commercial simulation program
has been illustrated through case study.
Solution:
In order to be able to use the simulation, we must know the reaction chemistry with balanced
stochiometric equation. The reaction in this case is:
Where
CA = Concentration of N – butanol
CB = Concentration of Acetic Acid
CC = Concentration of N-Butyl Acetate
CD = Concentration of Water
a, b, c, d are the Order of reaction w.r.t. to corresponding reactant or products
k1, k2 are the rate constants for the forward and reverse reactions.
K = A* e –E/RT----------------------------------------------------------------------------------(2)
Table 2 : Time vs Concentration Data for the Esterification Reaction at 120 Deg C
Fig 1 : Schematic for rate regression using Experimental Data
Following Table 1 and 2 shows the Regression Result generated using Chemstations software
suite CC Reacs
Temperature 90 Deg C
N-Butanol Acetic Acid N-Butyl Acetate
Time(hr) Experiment Calculated Error Experiment Calculated Error Experiment Calculated Error
0 1.10E+01 1.10E+01 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
0.167 1.02E+01 1.02E+01 3.52E-03 1.00E+00 1.01E+00 -2.52E-03 8.00E-01 8.19E-01 -3.54E-03
0.333 8.70E+00 8.87E+00 -3.01E-02 1.50E+00 1.53E+00 -5.81E-03 2.20E+00 2.13E+00 1.19E-02
0.5 7.50E+00 7.55E+00 -8.24E-03 2.00E+00 2.05E+00 -8.22E-03 3.49E+00 3.45E+00 6.40E-03
0.667 6.40E+00 6.34E+00 1.16E-02 2.65E+00 2.67E+00 -3.52E-03 4.65E+00 4.66E+00 -2.54E-03
1 4.50E+00 4.37E+00 2.45E-02 4.50E+00 4.37E+00 2.45E-02 6.50E+00 6.63E+00 -2.45E-02
Now using above kinetic data of Activation Energy and Frequency Factor, Simulation was
carried out for various operating condition. The calculation involves following steps at each time
interval to determine concentration changes in the reactor
1. Calculate the Reactor temperature: This requires determining unsteady state heat transfer
coefficient.
Q = U * A * ∆ T--------------------------------------------------------------------------(3)
Where
Nu = f * Re * Pr
a b
µ
*( b/ µ c
w ) --------------------------------------------------------(5)
Nu (Nusselt Number) = hi * D / k
µ b and µ w are the Viscosities of the reaction mixture at the bulk temperature and
Reactor inside wall temp.
f, a, b, c are geometrical constants for the given type of impeller. Typical values for
various type of impeller are given in the table 6:
Jacket side film coefficient ho depends on type of heating / cooling fluid, Type of Heat
Transfer Surface (jacket with or without mixing nozzles, external half coil, internal coil ).
Typical values in MKS units are given below in table 7:
2. Calculate the Rate Constant k for the forward and reverse reaction using the
Arrhenius equation k = A* e –E/RT . Frequency Factor A and Activation Energy E is
known from the regression of experimental data for these reactions.
3. Solve the differential equation 1 using numerical method and a material balance to
determine the composition in side the reactor.
Above step 1 to 4 must be repeated for incremental scale for entire batch time. It
becomes very tedious if manual calculation is done. Simulation is necessary to achieve
stable and reproducible operating conditions for desired product purity, yield and batch
cycle time. The simulation result and design summary generated using Chemcad
Software is summarized below for two different process scheme. Since the reaction is
reversible, it is necessary to remove the water generated during the reaction in order to
shift the equilibrium in forward direction.
805
705
605
Mass in Kg
N Butanol
505
Acetic Acid
N-Butyl Acetate
405 Water
305
205
105
5
0 50 100 150 200 250 300 350
Time in Minute
120
100
80
Temp. Deg C
60 Reactor Temp.
40
20
0
0 50 100 150 200 250 300 350
Time , Minute
1000
900
800
700
600 N-Butanol
Acetic Acid
500
N-Butyl Acetate
400 Series4
300
200
100
0
0 100 200 300 400 500
120
100
Temp. Deg C
80
60 Reactor Temp
40
20
0
0 100 200 300 400 500 600
Time Minutes
It is obvious from the plots that using a distillation column helps in improving the purity because
of better water removal from the system compared to using only a decanter. As more water is
removed from the reactor, equilibrium shifts to forward direction, resulting in more conversion.
A distillation column with 4 ideal stage would be sufficient for this batch size.
Conclusion: Process design of batch reactor using Simulation helps in accurately predicting
the conversion, temperature, heat duties and over all performance of the reactor. Scale up from
Lab data to commercial production can be quickly done. Kinetics information generated using
regression can be used for leveraging corporate knowledge and technology transfer. Simulation
also helps in control scheme design and Reaction Condition Optimization.
References:
1. J.E. Edward, Dynamic Modeling of Batch Reactor and Batch Distillation, UK Chemcad
Seminar 2000 (available as down load from website: www.pidesign.co.uk )
2. R.H. Perry and D Green, Chemical Engineers Hand Book , 6th Edition, McGraw Hill, 1984