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PhD Studentship: New approaches for simulations of reactions in high energy materials based on large-scale first principles quantum mechanics

Engineering & the Environment

Location:  Highfield Campus
Closing Date:  Wednesday 03 October 2018
Reference:  857617F2

Project Reference: NGCM-0112

High energy materials find use in many   important technological applications ranging from batteries, to new fuels, to   explosives. Due to their nature, these materials tend to have a high tendency   to decompose and thus their long term storage and preservation poses   significant challenges.

The goal of this project is to use and further   develop atomistic simulation methods to understand at the atomic level the   mechanisms that lead to decomposition of such materials and how these vary   under different external conditions and chemical additives. For example,   nitrocellulose (NC) is a high energy polymeric material which degrades by a   number of different chemical processes over time. The rates of these   processes depend upon the material’s particular environmental conditions. At   temperatures between 100 °C and 200 °C it undergoes thermolysis at the   nitrate ester groups releasing NO2. At lower temperatures, and in   the presence of water, it undergoes hydrolysis to again yield NO2.   The NO2 released then reacts within the binder materials   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. Such problems are   inherently multiscale and a hierarchy of methods need to be used to tackle   the different length-scales and time-scales involved. For example, dynamics   simulations with classical force fields will be used to explore the   conformational space that the polymer chains can reach. At the same time, to   simulate chemical reactions we will need to use methods such as first   principles quantum mechanical calculations that explicitly describe the   electronic rearrangements in molecules.

Conventional quantum approaches are   typically limited to simulations with no more than a few tens of atoms, as   the computational effort scales with the third power in the number of atoms   in the simulation. However, the modelling of complex polymeric materials will   require simulations with up to several thousand atoms. To achieve this we   propose to use the linear-scaling DFT program ONETEP which we develop in our   group and is able to perform quantum calculations with thousands of atoms. Particular   challenges in this project will be the identification of possible reactions   and the development of approaches to follow particular reaction paths.

The project will be supervised by   Professor Chris-Kriton Skylaris at the University of Southampton and by industrial collaborators.

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

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The closing date for this job opportunity has now passed, and applications are no longer being accepted for this position

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