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principles molecular dynamics simulations. You will contribute to the development of novel work flows as well as to the training, testing and application of latest neural network methodologies. Applications
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, and play an important part in accelerating the progression towards net zero in the UK and globally. In this PhD project, the student will lead on computational methods, including molecular dynamics (MD
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interatomic-potentials (MLIPs), refined for molten salt mixtures hosting other nuclear material solutes. We will perform density functional theory (DFT) calculations and molecular dynamics (MD) simulations
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. Using dynamic covalent chemistry, molecular switches and reversible polymerisation, we’ll explore new ways to tune droplet growth and stability. The goal is to develop design rules for materials with
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scattering with computer modelling such as molecular dynamics simulations and AI-assisted data mining. The new technical capabilities will help bridge the current gap in biocide development, i.e., to link