© 2017 Chemsoft
Selected from Chemsoft's Programs for Chemical Kinetics:
If you have available a time/concentration(s) table from a recently measured kinetic
experiment and would like to interpret it with a mechanism of your invention then you should now download the demo package. This Mechanism Solver is a deterministic kinetic simulator
working with a system of differential equations automatically derived from your
mechanistic model. It provides a best fit of reaction constants to your model. If the fit is far from the precision of your measurements, a new loop lets you refine your mechanism.
to carry through a complete analysis of a simple reaction A-B + C ==> A + B-C using Eyring's theory of the Transition State. The reaction"points" travel on a 3D-potential energy surface (PES) spanned by the London-Eyring-Polanyi-Sato model (an extended version of the Heitler-London H2 calculation, with one empirical constant).
CHD an animation of the reaction HC + D ==> H + CD on a PES of much better quality, showing molecular chaos.
HBr formation from H2 + Br2 needs a solver for Stiff Differential Equations to span the enormous size range of the involved rate constants.
Oscillatory intermediates can occur in reactions with Cubic Autocatalysis, but also in modelling the Belusov-Zhabotinsky reaction.
A further example of Nonlinear Dynamics is shown by creation of the famous Logistic growth reaction with Bifurcations and Chaos.
ChemKiMa an extensive tutorial for chemical kinetics in PDF format.
chemkin.zip the complete program package (it runs under WinXP and with DOSbox also in Vista (32 or 64 bit), Linux, Mac).