Easy to use program “Simkine3” for simulating kinetic profiles of multi-step chemical Systems and optimisation of predictable rate coefficients therein

• Published in: Bulletin of the Chemical Society of Ethiopia 2012-01, Vol.26 (2), p.267-277
• Main Authors: Shezi, M.N., Jonnalagadda, S.B.
• Format: Article
• Language: English
• Subjects: Acidic bromate; Chemical kinetics; Chemical reaction, Rate of; Computation; Estimated rate constants; Mechanism; Methylene violet; Optimisation; Simkine3; Simulations
• ISSN: 1011-3924; 1011-3924; 1726-801X
• DOI: 10.4314/bcse.v26i2.10

'Simkine3', a Delphi based software is developed to simulate the kinetic schemes of complex reaction mechanisms involving multiple sequential and competitive elementary steps for homogeneous and heterogeneous chemical reactions. Simkine3 is designed to translate the user specified mechanism into chemical first-order differential equations (ODEs) and optimise the estimated rate constants in such a way that simulated curves match the experimental kinetic profiles. TLSoda which uses backward differentiation method is utilised to solve resulting ODEs and Downhill Simplex method is used to optimise the estimated rate constants in a robotic way. An online help file is developed using HelpScrible Demo to guide the users of Simkine3. The versatility of the software is demonstrated by simulating the complex reaction between methylene violet and acidic bromate, a reaction which exhibits complex nonlinear kinetics. The new software is validated after testing it on a 19-step intricate mechanism involving 15 different species. The kinetic profiles of multiple simulated curves, illustrating the effect of initial concentrations of bromate, and bromide were matched with the corresponding experimental curves. KEY WORDS: Chemical kinetics, Computation, Simulations, Optimisation, Estimated rate constants, Mechanism, Methylene violet, Acidic bromate, Simkine3