ANALYTICAL SOLUTION OF SERIES-PARALLEL REACTIONS

INTRODUCTION
Series-parallel reactions are extensively applied in the technology of organic synthesis reactions, includepolyoxoethylation, acidic polymerisation of olefins, chlorination, alkylation & sulphanation[1] To improve the selectivity with which a certain intermediate can be produced in coupled series- parallel reactions .[2] The concentration of various components is derived by using Linear transformation principles and special solution of differential equations.
[1]-M. M. Batiha, Kinetic Investigation of Consecutive-Parallel Reactions in the Non-Catalytic Process of Ethylene Oxide Hydrolysis, JKAU: Eng. Sci., 15 (2004) 19-31

[2]-C. Hamel, S. Thomas, K. Schadlich, A. S. Morgenstern, Theoretical analysis of reactant dosing concepts to perform parallel-series reactions, Chem. Eng. Sci., 58 (2003) 4483 4492.

 Rate equations and its solution have been widely studied for elementary and non-elementary reaction [3-6]. The estimation of rate parameter/rate constant using graphical, numerical and analytical methods. The system of differential equations describing the kinetics of consecutive-parallel reactions in the non-catalytic process of ethylene oxide hydrolysis has been studied. Generalized solution methodology was reported for deriving analytical solutions to multispecies transport equations coupled with multiparent, serial, parallel, first-order reactions.
[3-6]- O. Levenspiel, Chemical Reaction Engineering, 3rd Edn., 181-185. John Wiley & Sons, New York, 1999.

LITERATURE REVIEW

 Analytical expressions of effectiveness factors for parallel catalytic reactions are obtained after matching asymptotic solutions strictly valid for small and large values of the Thiele moduli.
A comprehensive literature review was conducted to investigate and evaluate all existing modeling approaches for chlorine decay prediction especially in bulk water.

Among all existing modeling schemes, three models were paid more attention due to their popularity and/or fundamentally valid background.

OBJECTIVE
Following objectives to be studied based on the literature review: To derive the rate equation for series-parallel reaction using catalytic organic synthesis. To optimize the rate parameter/rate constant using analytical methods. Validation of estimated parameters with existing model and with experimental data.

METHODOLOGY
Multiple reactions that consist of steps in series and steps in parallel are called series-parallel reactions. Reactions for chlorination of methane are shown below [7], CH4 + Cl2 CH3 Cl + HCl CH3Cl + Cl2 CH2 Cl2 + HCl CH2 Cl2 + Cl2 CH Cl3 + HCl CH Cl3 + Cl2 CCl4 + HCl
[7] A. Sood, Analytical solutions of series-parallel reactions (part-I), Indian Chemical Engineer, J. IIChE.,
45 (2003) 229-231.

 For the purpose of solution, the following representative reaction scheme is chosen, A+X B+Y B+X C+Y C+X D+Y D+X E+Y Comparing with the above example, X is Cl2 , Y is HCl, A is , C, D & E are mono, di, tri & tetra- halo derivatives. Writing the rate of change of concentrations of various species in terms of rate coefficients, K1, K2, K3 & K4 for the various species one gets:

1
- K2BX - K3CX - K4DX 2

3
4

K2B + K3C + K4D) X

+ K2B + K3C + K4D) X

5 6
7

 Divide the equation 2 by equation 1,

We get equation 8, compare the equation with the special solution of differential equation [4,6]. Therefore after some defining and substitution the solution for B is obtained. B= + 1/a+1 .A0a+1.A1/a .A/A

Finally the solution is verified.

[4] M.R. Spiegel, Mathematical Handbook of formulas and Tables. Schaums outline series in mathematics, pp. 104-106. McGraw Hill, New York.(1968) [5] S. M.Walas, Reaction Kinetics for Chemical Engineers. International Student Edition, McGraw Hill, New York.

 Like the same way dividing the equations 3, 4 & 6 by equation 1, solution is obtained for C, D and X. C=
D=

(-A /b+1 + (A0 /A)aA0/b-a) - . (A0/A) b .A0

(-A/ (b+1)(c+1)+A0 a .(.A0 /A)aA0 / (b-a)(c-a)) ab.(A0/A) b . A0./ (b+1)(b-a)(c-b) ) (-1 /(b+1)(c+1)+1/(b-a) (c-a)) ab /(b+1)(b-a)(c-b) ( A0/A) c .A0

X=A+a/(a+1)[A-(A0 /A)a A0 ]+ab/(a+1)[-A/(b+1)+ (A0 /A)a A0 / (b-a)]+ ab/[(b+1)(b-a)](A0 /A)b A0 +[abc/(a+1)[A/(b+1)(c+1)+(A0 /A)a A0 /(b-a)(c-a)]+ abc(A0 /A)b A0 /[(b+1)(b-a)(c-b)]+I Finally the solution is verified. E can be obtained from, E=Ao - [A+B+C+D] Y can be obtained from, Y= Xo X. Analytical solutions for the concentrations of various components in series-parallel reactions are obtained using the method of solution of first order nonhomogenous differential equations.

 The following system to be studied by using following reaction: Alkylation of phenol with tert-butyl alcohol using catalytic process. Alkylation of phenol P + TBA K1 2- TBP + 4 TBP + 2* W

tert-butyl phenol isomerization K2 2 TBP 4 - TBP K3

 Alkylation of 2-tert-butyl phenol K4 2 TBP + TBA 2,4 DTBP K5 Alkylation of 4-tert-butyl phenol K6 4 TBP + TBA 2,4 DTBP + W K7

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