Research Associate in Computational Chemistry

Loughborough University
November 24, 2023
Offerd Salary:£33966
Working address:N/A
Contract Type:12 months fixed term
Working Time:Full time
Working type:N/A
Ref info:N/A

Job title

Research Associate in Computational Chemistry

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Specialist and Supporting Academic Research grade 6 from £33966

Job description

School of Science

Full time and 12 months fixed term

Applications are invited for a postdoctoral research associate position in computational chemistry. This is a DSTL funded position to work with Dr Kenny Jolley and Dr Felix Plasser (Chemistry, Loughborough University) on predicting the crystal structure, dynamics and physical properties of energetic materials.

Predicting the crystal structure of complex mixtures of energetic compounds is a difficult task. The direct approach of simulated annealing using molecular dynamics is not feasible because it requires simulation time scales of hours/days. Therefore, the successful applicant will use time accelerated methods including temperature accelerated MD, adaptive on-the-fly kinetic Monte-Carlo, and parallel replica ‘ParSplice' methods. Alternative optimisation techniques to predict crystal structures will also be investigated including, particle swarm optimization, the CALYPSO code, and machine learning methods.

The successful applicant will also conduct molecular dynamics (MD) simulations on the bulk crystal structures of complex mixtures of energetic compounds, to investigate their properties. Bulk physical properties, stability to shock and heat, and reaction pathways will be modelled and compared to experimental data. This will require modelling complex initial conditions including thermal spikes, and shockwaves. Analysis of reaction pathways and compositions of products will be required.

Applicants should hold (or be about to obtain) a PhD in a relevant field (e. g., Physics, Chemistry, Materials Science or Applied Mathematics). Experience of computational modelling using molecular dynamics (particularly using LAMMPS on high performance computing clusters) and kinetic Monte-Carlo (kMC) is desired. Computer programming skills (C/C++ or FORTRAN) and data analysis skills using Python are desired.

This position is ideally suited for an ambitious early career researcher with a background in computational chemistry and materials modelling. The successful candidate will be highly motivated with a strong research track record and a desire to pursue multidisciplinary research.

Informal enquires should be directed to Dr Kenny Jolley by email at [email protected].

Closing date for applications is 24/11/2023, please follow the link for further info.

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