The experimental and computational determination of complex chemical kinetics mechanisms

Abstract

Methods for the experimental and computational analysis of complex kinetics problems are described. Two examples which have been applied to industrial-scale design and operation are taken: high temperature chlorocarbon rearrangement and hydrocarbon cracking. Surface mechan­isms are included within the treatment. The experiments were based mainly on the continuous-flow uniform reaction cell which allowed precise control over physical conditions up to the temperature limit of interest, 1000 °C. The computational treatment is based on the development of a mathematical model system which permits a model structure to be varied at will, enabling radically different mechanisms to be rapidly examined. Using the methods, many thousands of computations have been carried out on a variety of systems of widely differing structures for the purposes of both research and design.