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Improved Computer Modelling for Slow Decomposition Processes PhD


Project Description

Current world-wide computer modelling of energetic materials, while well developed, is deficient in the area of the simulation of low-temperature, slow-rate chemical decomposition. In particular, the way in which the thermal transport properties of materials evolves during slow decomposition is not captured. This PhD opportunity aims to investigate and develop novel computer material models which more accurately capture these physical features.

When an energetic material is subjected to a high temperature the chemical reaction rate increases, and the material transforms from its original state into a new material (the reaction products). Current finite element models are able to simulate this decomposition, by tracking heat flow through a simulated material via well-known heat transfer mechanisms, and obtaining a rate of decomposition that is based on temperature. This has been of great benefit in the understanding and prediction of times to ignition and location of ignition, and in particular have improved our understanding of the safety-related responses of both civilian and military equipment.

Existing models make two important and linked assumptions: that decomposition products are gaseous; and that the products are quickly transported away from the reaction zone and so no longer take part in global heat transfer. This means that existing computer models are best suited to fast decomposition at millisecond or microsecond time-scales, where the assumptions are valid, and historically the short timescale regime has been of most interest in safety management . For materials where the decomposition products are solid or where decomposition occurs over timescales of minutes or hours, however, these assumptions are invalid, and so existing computer models are less realistic and less usefully predictive.

The proposed PhD project aims to develop and enhance existing models of energetic materials to be useful at low temperatures and long timescales, and in particular to focus on the correct implementation of the heat transfer properties of solid decomposition products. This project will be theoretically based, involving computer model development and simulation, and will not directly perform experimental work. It will be necessary, however, to validate any newly-developed model against existing experimental observation. Furthermore it is possible that the findings of this project may prompt changes to existing experimental methods or approaches.

Funding Notes

Sponsored by DSTL, EPSRC and Cranfield University, this studentship will provide a bursary of up to £17,000 (tax free) plus fees* for 4 years.
Applicants should have a first or second class UK honours degree or equivalent in a related discipline. This project would suit an applicant with a good chemistry background, coupled with software development skills.

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