## The experimental and computational determination of complex chemical kinetics mechanisms

January 15th, 1976

### Paper published in the Proceedings of the Royal Society (A. 351, 33-53) 15th January 1976.

*S F Bush with P Dyer*

*Thanks are due to the late Mr C A J Young, FRS, who communicated the paper.*

#### Summary

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 ^{o}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.

In Appendix A the model structure was used. In Appendix B the minimisation of the sum of squares by Gauss’s method was used.

See also the other items in this section Mathematics & Computation.