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A user-friendly programme ‘SIMKINE’ for simulation of kinetics involving complex reaction mechanisms. (English) Zbl 1025.92017

Summary: A programme, ‘SIMKINE’, is developed using a semi-implicit extrapolation method (SIEM) which uses the implicit midpoint rule and extrapolation to simulate complex mechanisms based on the kinetics of homogeneous chemical systems. The chemical kinetics pre-processor code is designed to translate a user-specified system of chemical rate equations into a system of chemical kinetic differential equations. The developed programme is applied to the 13-step mechanism of the reaction between Nile blue and acidic bromate. The results obtained compare well with the curves drawn using another method, reported in literature.

MSC:

92E20 Classical flows, reactions, etc. in chemistry
92-04 Software, source code, etc. for problems pertaining to biology
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