Chemical Kinetics Software Free Download
The usefulness of curve fitting procedures in chemical kinetics is restricted by one difficulty: additional kinetic measurements cannot be predicted from good fitting results. The procedure of fitting is therefore analyzed, with the aim to find methods for the experimental design on the basis of fitting results.If a mechanistic model is considered valid, additional experiments should be aimed at increasing the accuracy of the kinetic parameters.
Although there is a limit in increasing the accuracy of each particular measurement, the presented analysis shows that additional experiments with optimized effect on the accuracy of individual rate parameters may be designed. The necessary calculations have to be conducted on a digital computer. The computer program is briefly discussed.The computer program is then used to demonstrate the optimal design of additional experiments for two similar reaction systems: A → B → C and A → B → C. Results from numerical evaluations reveal that the design for additional experiments for the (first) irreversible reaction sequence is distinctly different from the design for additional experiments for the (second) reversible one.
Furthermore, additional experiments, aiming at the parameters of the left step ( A → B), need to be designed differently from those, aiming at parameters of the right step ( B → C).The algorithm is free of any simplifying assumptions and could be used for any kinetic investigation; however, the application for areas of chemical kinetics, utilizing “linearizing simplification” is especially promising. Previous article in issue.
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Kinetiscope - A stochastic simulator for chemical kinetics. Kinetiscope is a scientific software tool that provides the bench scientist with an easy-to-use, rapid,.
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Chemical Kinetics Software Free Download 2012
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