PhD Studentship: Simulations of reactions in high energy materials

Southampton, United Kingdom
Mar 30, 2017
Mar 29, 2018
Contract Type
Full Time
Job Type
PhD / Doctoral
PhD Studentship: Simulations of reactions in high energy materials

Engineering & the Environment

Location: Highfield Campus

Closing Date:  Thursday 29 March 2018

Reference: 857617F2

Project Reference: NGCM-0112

This project will involve computing reactants, products, transition states and intermediates for different reaction paths in energetic materials, such as nitrocellulose. The controlled long term storage of energetic materials, during which significant property changes which may affect life could take place, is challenging as it requires a detailed understanding of the material chemistry over time.

For example, nitrocellulose (NC) degrades by a number of different chemical processes over time depending upon the particular conditions. At temperatures between 100 °C and 200 °C it undergoes thermolysis at the nitrate ester groups releasing NO2. At lower temperatures, below 100 °C, and in the presence of water, it undergoes hydrolysis to again yield NO2. The NO2 released then reacts within the binder (NC plus plasticiser) generating reduced products such as NO and N2O which have been observed experimentally. However, the precise reactions which take place, how these might depend upon local conditions, such as the presence of water, and their rates, allowing for an estimation of the amount of product generated in a given time, are currently not well understood.

As the study of chemical reactions is central to this work, we need to use first principles quantum mechanical calculations based on Density Functional Theory (DFT) which provide an accurate description of the atoms and electrons which participate in these processes. Conventional DFT approaches are limited to simulations with no more than a few hundred atoms, as the computational effort scales with the third power in the number of atoms in the simulation. However, NC is a complex polymeric material and a realistic description of its structure will require simulations with up to several thousand atoms. To achieve this we propose to use the linear-scaling DFT program ONETEP which is able to perform DFT calculations with thousands of atoms while retaining the near-complete basis set accuracy of cubic-scaling DFT programs.

This project is open only to applicants who are UK nationals.

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email:, Tel: +44 (0) 2380 59 9381.

This project is run through participation in the EPSRC Centre for Doctoral Training in Next Generation Computational Modelling ( For details of our 4 Year PhD programme, please see;=2652

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