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Chemical Kinetics

mix them up!

Selected from Chemsoft's Programs for Chemical Kinetics:

  •  DetMech 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. 
  •  LEPS  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).