South African Journal of Chemistry

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Simkine 2 – Versatile Software for the Computation of Kinetic Profiles of Intricate Chemical Reaction Mechanisms

MN Shezi, SB Jonnalagadda


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.

KEYWORDS: Chemical kinetics, computation, simulations, reaction mechanisms, safranine-O and acidic bromate reaction.

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