Simulation of Complex Chemical Kinetics
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 378871153 | ||
| 003 | CHVBK | ||
| 005 | 20180305123409.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 161128e20030101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1515/irm-2003-0105 |2 doi |
| 035 | |a (NATIONALLICENCE)gruyter-10.1515/irm-2003-0105 | ||
| 245 | 0 | 0 | |a Simulation of Complex Chemical Kinetics |h [Elektronische Daten] |c [Raylene Dyson, Marcel Maeder, Graeme Puxty, Yorck-Michael Neuhold] |
| 520 | 3 | |a 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. | |
| 540 | |a © 2014 by Walter de Gruyter Berlin/Boston | ||
| 690 | 7 | |a Kinetic modelling |2 nationallicence | |
| 690 | 7 | |a kinetic simulator |2 nationallicence | |
| 690 | 7 | |a rate law |2 nationallicence | |
| 700 | 1 | |a Dyson |D Raylene |4 aut | |
| 700 | 1 | |a Maeder |D Marcel |4 aut | |
| 700 | 1 | |a Puxty |D Graeme |4 aut | |
| 700 | 1 | |a Neuhold |D Yorck-Michael |4 aut | |
| 773 | 0 | |t BioInorganic Reaction Mechanisms |d De Gruyter |g 5/1(2003-01-01), 39-46 |x 2191-2483 |q 5:1<39 |1 2003 |2 5 |o irm | |
| 856 | 4 | 0 | |u https://doi.org/10.1515/irm-2003-0105 |q text/html |z Onlinezugriff via DOI |
| 908 | |D 1 |a research article |2 jats | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1515/irm-2003-0105 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dyson |D Raylene |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Maeder |D Marcel |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Puxty |D Graeme |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Neuhold |D Yorck-Michael |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t BioInorganic Reaction Mechanisms |d De Gruyter |g 5/1(2003-01-01), 39-46 |x 2191-2483 |q 5:1<39 |1 2003 |2 5 |o irm | ||
| 900 | 7 | |b CC0 |u http://creativecommons.org/publicdomain/zero/1.0 |2 nationallicence | |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-gruyter | ||