Computational aspects of kinetic analysis: Part A: The ICTAC kinetics project-data, methods and results

Abstract

Part A of this series of papers (Parts B to E follow) presents the data and methods used, as well as the results obtained by participants in the ICTAC Kinetics Project. The isothermal and non-isothermal data sets provided were based on a hypothetical simulated process as well as on some actual experimental results for the thermal decompositions of ammonium perchlorate and calcium carbonate. The participants applied a variety of computational methods. Isoconversional and multi-heating rate methods were particularly successful in correctly describing the multi-step kinetics used in the simulated data. Reasonably consistent kinetic results were obtained for isothermal and non-isothermal data. There is, of course, no ‘true’ answer for the kinetic parameters of the real data, so the findings of the participants are compared. An attempt has been made to forecast the tendencies for the future development of solid state kinetics.