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This project will apply quantum chemistry and molecular dynamics simulations to the study of Hofmeister and specific ion effects in complex electrolytes, including non-aqueous solvents, deep
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knowledge and experiences Modelling experience (e.g., Molecular dynamics simulations) Prior research experience, especially in science, material science or engineering, material physics, chemistry, or related
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organic ionic plastic crystals (OIPCs) will be explored using combined ML, molecular simulations, and experimental characterisation approaches. The outcome will contribute to the new OIPC development
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sensing, to improve worker/operator safety. This project will focus on using density functional theory calculations and ab initio molecular dynamics simulations. The project is a collaboration with Dr
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, you should then submit an application for ‘Admission Only’ via the Online application service. A strong background in Linux, DFT, and molecular dynamics simulations is highly desirable. A strong
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to employ the density functional theory, machine learning interatomic potential, molecular dynamic simulations, and Monte Carlo simulations for the much-needed knowledge of how some typical solute atoms
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structures can be studied by modelling the gas-phase dynamics of the various carbon structures in conditions mimicking the interstellar medium. Project goals: Optimise carbon structures using simulations
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The aim of this project is to describe ion conduction and activation/inactivation processes by employing molecular dynamics and statistical mechanical methods. The expected outcome is an improved