Isopropylbenzene oxidation reaction computer simulation

Abstract

Isopropylbenzene (cumene) oxidation by air oxygen is intermediate stage of phenol and acetone production in cumene method. Cumene method of synthesis is currently the most wide-spread in the world to produce these two chemicals. Reaction is radical-chained and there also unwanted byproducts received along with desired ones. This reaction has been subject of study since 30th of XX century. Different authors propose different ways of chain reactions, initiation mechanisms and influence degree of different factors and parameters during process. In this paper different kinetic models of this reaction are compared and results of computations are shown.

Keywords

• isopropylbenzene
• oxidation
• phenol
• acetone
• radical-chain mechanism
• mathematic modeling

1. Introduction

] ∙ [ 2] 3 = 3 ∙ [ 3 = 3 ∙ [ 3 = 3 ∙ [∙

] ∙][ ] ][ ] 4 = 4 ∙ [ ∙] ∙ [ 2] ( 2 ) ( 3 ) ( 4 ) ( 5 ) ( 6 )

Computer Modeling / M.K. Vovdenko, I.M. Gubaidulin, K.F. Koledina, S.N. Koledin 4 = 4 ∙ [ 2 ∙][ ] − 6 ∙ [ 3 2 ∙][ ] − 6 ∙ [ ∙][ ]

[ ] = − 3 ∙ [

] + 4 ∙ [ 2][ ] [ ∙] = 2 ∙ [ ] + 2 ∙ [ ] + 3 ∙ [ ∙][ ] − 4 ∙ [ ∙] + 4 ∙ [ 2][ ] − 5 ∙ [ ∙]2 − − 5 [ ∙][ 2] + 6 ∙ [ 3 2 ∙][ ] + 6 ∙ [ ∙][ ] [ 2∙] = − 4 ∙ [ 2 ∙][ ] + 4 ∙ [ ∙] − 5 ∙ [ ∙][ 2 ∙] − 5 ∙ [ ∙][ 2 ∙]

] − 6 ∙ [ ∙] − 6 ∙ [ ∙][ ] [ ] = − 2 ∙ [ ] − 2 ∙ [ ] − 3 ∙ [ ∙][ ] − 3 ∙ [∙ ][ ] − 4 ∙ [ 2]

[H2O] = 3 ∙ [∙ ][ ] + 6 ∙ [ 3 2 ∙][ ] + 6 ∙ [ ∙][ ]

[ ∙] = − 3 ∙ [ ∙][ ] + 3 ∙ [

[∙ ] = 3 ∙ [

] − 3 ∙ [∙ ][ ] [ − ] = 5 ∙ [ ∙][ 2 ∙] + 5 ∙ [ 2 ∙]2

[ ] = 3 ∙ [ ∙][ ] [ ∙] = 2 ∙ [ ] [HO2∙] = 2 ∙ [ ]

[CH3∙] = 6 ∙ [ ∙] − 6 ∙ [ 3 ∙]

[ 3 2∙] = 6 ∙ [ 3 ∙] − 6 ∙ [ 3 2 ∙][ ]

[ H ] = 6 ∙ [ 3 2 ∙][ ] [(C6H5)CCH3CH2] = 6 ∙ [ ∙][ ]

Then we created system of differential equitation’s, in which reagents concentration changing throw time is shown [3,8]: [ ] = − 2 ∙ [ ] − 2 ∙ [ ] − 3 ∙ [ ∙][ ] − 3 ∙ [∙ ][ ] − 4 ∙ [ 2][ ] −

In order to solve this equitation system we used MATLAB program. In fact we need to solve reverse kinetic problem [9] which means that we need to find chemical rates reactions constants for given experimental data. We used data from [3,6,7]. On Fig.2 graphs of concentration are shown, both for experimental and calculated data for experiment in [3].

3. Conclusion

In this paper different cumene oxidation mechanism were shown and calculation experiment was conducted. ( 7 ) ( 8 ) ( 9 ) (10) (11) (12) (13) (14) (15) (16) (17) (18) (19) (20) (21) (22) (23) (24) (25) (26) (27) (28) (29) (30)

References

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