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The experimental and computational determination of complex chemical kinetics mechanisms

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 oC. 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.

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Adipic Acid Jet-Spray Vaporizer Results from the First Experiments

Group II Research Note, ICI Corporate Lab.

S F Bush with P Dyer and M J Shires.

Summary

Experimental results from a new device for vaporizing heat sensitive liquids are reported. Experiments have been carried out with adipic acid on a 20 lbs/hr rig at CL-B. The direct contact of liquid adipic acid and heating surfaces is minimised by injecting acid droplets into an internally circulating vapour flow, which itself receives heat from the walls of the vaporizer. The internal circulation is maintained by entrainment into an incoming ammonia jet. Some experimental optimisation of the internal geometry has been achieved.

This principle of jet-spray vaporization is designed to be directly applicable in the existing spinner shells in Petrochemicals Division with only a minimum of modifications. It should also apply to other vaporizations where a carrier gas is available or can be introduced.

See also the patents arising from this work Vaporisation Process.

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The Continuous Nylon Polymeriser Project at Corporate Laboratory – Bozedown

Group II Research Note, ICI Corporate Laboratory

S F Bush with P Dyer.

Summary

A short historical account of the CL-B continuous nylon polymeriser project is given to record (a) its achievements and (b) the lessons learnt in the conduct of such a project. The report is organised in sections each of which summarises a major result of decision. An annotated bibliography covering both CL-B and Divisional sources is given.

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