Simulation of Complex Chemical Kinetics
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Raylene Dyson
Abstract
Kinetic what-if simulations can be important for both the optimisation of an industrial process as well as the design of future experiments in the evolving process of a detailed kinetic analysis on laboratory scale. From our viewpoint as coordination chemists we present SIMKIN, a tool for an easy intuitive and fast simulation of chemical kinetics. As one of the key features, an intelligent model parser translates conventional chemical equations consisting of virtually any reaction steps including feedbacks into the rate law. The corresponding differential equations are then solved by standard routines for numerical integration, and the concentration profiles of the involved species plotted versus the reaction time. By means of selected kinetic examples of increasing complexity taken from coordination chemistry we demonstrate the capabilities and versatility of the program. A MATLAB® version with a complete graphical user interface can be requested from the authors free of charge.
© 2014 by Walter de Gruyter Berlin/Boston
Articles in the same Issue
- Kinetics and Mechanism of the Reaction of Ninhydrin with Chromium(III)-tryptophan Complex in Absence and Presence of Surfactants
- Site of Bond Breaking in mer-(Dihapto-[60]fullerene) (Dihapto-1,2-Bis-(DiphenyIphosphino)ethane Tricarbonyl Tungsten(0)
- Kinetic and mechanistic studies of mono(terpyridine)- to bis(terpyridine)-nickel(II) complex formation reactions involving a range of substituted 2,2′:6′,2″-terpyridine ligands: an investigation of π-stacking interactions in outer-sphere complexes.
- Kinetics and mechanism of reaction of α-picolinic acid with dichloro-{2-(arylazo)- heterocycle}palladium(II) complexes
- Simulation of Complex Chemical Kinetics
- Kinetics and Mechanisms of the Reduction of Chromium(VI) by 2-Mercaptoethanesulfonic Acid in Aqueous Solution: Difference in the Mechanistic Process of Reduction with Noncarboxylate Thiols
- Salt Effects on Reactivity for Substitution Reactions of Pentacyanoferrate(II) Complexes
- Substitution of aqua ligands from ds-[Pt(en)(H2O)2](ClO4)2 and cis-[Pt(dmen)(H2O)2](ClO4)2 (en = ethylenediamine, dmen = Ν,Ν′-dimethylethylenediamine) by glutathione (reduced) (GSH) in aqueous medium - A Kinetic And Mechanistic Study.
- Synthesis, Characterisation and Dissociation of a Glycinate Bridged Trinuclear Co(III)-Cu(II)-Co(III) Complex
- Notes for Contributors. Inorganic Reaction Mechanisms (IRM)
Articles in the same Issue
- Kinetics and Mechanism of the Reaction of Ninhydrin with Chromium(III)-tryptophan Complex in Absence and Presence of Surfactants
- Site of Bond Breaking in mer-(Dihapto-[60]fullerene) (Dihapto-1,2-Bis-(DiphenyIphosphino)ethane Tricarbonyl Tungsten(0)
- Kinetic and mechanistic studies of mono(terpyridine)- to bis(terpyridine)-nickel(II) complex formation reactions involving a range of substituted 2,2′:6′,2″-terpyridine ligands: an investigation of π-stacking interactions in outer-sphere complexes.
- Kinetics and mechanism of reaction of α-picolinic acid with dichloro-{2-(arylazo)- heterocycle}palladium(II) complexes
- Simulation of Complex Chemical Kinetics
- Kinetics and Mechanisms of the Reduction of Chromium(VI) by 2-Mercaptoethanesulfonic Acid in Aqueous Solution: Difference in the Mechanistic Process of Reduction with Noncarboxylate Thiols
- Salt Effects on Reactivity for Substitution Reactions of Pentacyanoferrate(II) Complexes
- Substitution of aqua ligands from ds-[Pt(en)(H2O)2](ClO4)2 and cis-[Pt(dmen)(H2O)2](ClO4)2 (en = ethylenediamine, dmen = Ν,Ν′-dimethylethylenediamine) by glutathione (reduced) (GSH) in aqueous medium - A Kinetic And Mechanistic Study.
- Synthesis, Characterisation and Dissociation of a Glycinate Bridged Trinuclear Co(III)-Cu(II)-Co(III) Complex
- Notes for Contributors. Inorganic Reaction Mechanisms (IRM)
