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oa South African Journal of Chemistry - Simkine 2 - Versatile Software for the Computation of Kinetic Profiles of Intricate Chemical Reaction Mechanisms

 

Abstract

Simkine 2 is a user-friendly software package developed with the Delphi 5 programming language, for the computation of complex reaction profiles based on a proposed kinetic scheme for the chemical system. the programme applies the semi-implicit extrapolation method (SIEM), which utilizes the implicit midpoint rule and extrapolation. Pre-processor code was designed to translate a user-specified system of chemical rate equations into a system of differential equations. To optimize the estimated rate coefficients manually, Simkine 2 provides a window simultaneously to plot the experimental and corresponding simulated curves in a single run. the software is applied to an intricate 17-step mechanism of the reaction between safranine-O and acidic bromate, which exhibits non-linear kinetics. the four simultaneously plotted computed curves with their experimental profiles are presented as an illustration. A help file is provided.

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/content/chem/59/1/EJC24389
2006-01-01
2016-12-04
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