Software Module of Mathematical Chemistry Web-Laboratory for Studying the Kinetics of Oxidation of 4-tert-Butyl-phenol by Aqueous Solution of H<sub>2</sub>O<sub>2</sub> in the Presence of Titanosilicates

  • Irek Gubaydullin Russian Academy of Science
  • Leniza Enikeeva Russian Academy of Science
  • Lakavath Rammurthy Naik Indian Institute of Technology Kanpur

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Abstract

Selective oxidation of phenols is of great interest in terms of practically valuable hydroquinone and pyrocatechin. The purpose of this paper is to investigate the kinetics of the oxidation reaction of 4-tert-butylphenol by an aqueous solution of hydrogen peroxide using titanosilicates and a Macrokinetic model of experimental data was obtained. To minimize the relative error in the population at different temperature we use Genetic Algorithm and simulated Annealing methods to solve the resulting optimization problems. To perform the experimental calculation a separate software module the Web-laboratory of mathematical chemistry was developed. A Sub module "The inverse problem" for the solving the inverse kinetic problem with the use of Java-interface for Octave was designed.

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Author Biographies
Irek Gubaydullin

Institute of Petrochemistry and Catalysis, Russian Academy of Science, Russia

Leniza Enikeeva

Institute of Petrochemistry and Catalysis, Russian Academy of Science, Russia

Lakavath Rammurthy Naik

Department of Mathematics and Statistics Indian Institute of Technology Kanpur, Uttar Pradesh, India

Published
Vol 20 No 5, Nov 25, 2016
How to Cite
I. Gubaydullin, L. Enikeeva, and L. Naik, “Software Module of Mathematical Chemistry Web-Laboratory for Studying the Kinetics of Oxidation of 4-tert-Butyl-phenol by Aqueous Solution of H<sub>2</sub>O<sub>2</sub&gt; in the Presence of Titanosilicates”, Eng. J., vol. 20, no. 5, pp. 263-270, Nov. 2016.

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