caa a22 4500 378871153 CHVBK 20180305123409.0 cr unu---uuuuu 161128e20030101xx s 000 0 eng 10.1515/irm-2003-0105 doi (NATIONALLICENCE)gruyter-10.1515/irm-2003-0105 Simulation of Complex Chemical Kinetics [Elektronische Daten] [Raylene Dyson, Marcel Maeder, Graeme Puxty, Yorck-Michael Neuhold] 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 Kinetic modelling nationallicence kinetic simulator nationallicence rate law nationallicence Dyson Raylene aut Maeder Marcel aut Puxty Graeme aut Neuhold Yorck-Michael aut BioInorganic Reaction Mechanisms De Gruyter 5/1(2003-01-01), 39-46 2191-2483 5:1<39 2003 5 irm https://doi.org/10.1515/irm-2003-0105 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1515/irm-2003-0105 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dyson Raylene aut NATIONALLICENCE 700 1- Maeder Marcel aut NATIONALLICENCE 700 1- Puxty Graeme aut NATIONALLICENCE 700 1- Neuhold Yorck-Michael aut NATIONALLICENCE 773 0- BioInorganic Reaction Mechanisms De Gruyter 5/1(2003-01-01), 39-46 2191-2483 5:1<39 2003 5 irm CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter