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Field
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interpret the ageing results obtained from the experiments as well as to identify potential new ageing markers. Computational chemical modelling which also called Molecular Dynamic (MD) simulation is becoming
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-up of pure polymers and composites under high temperatures and fast heating rates through molecular dynamic simulations. For a position as a PhD Candidate, the goal is a completed doctoral education up
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investigate the thermal break-up of pure polymers and composites under high temperatures and fast heating rates through molecular dynamic simulations. For a position as a PhD Candidate, the goal is a completed
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for Solving Real-World Problems Using Quantum Dynamics: Coherent States for Molecular Simulations (COSMOS). It will be based in Prof. Thomas Penfold’s Theory and Computational Chemistry research group
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. The problem with classical molecular dynamics is that for molecules of this size atomistic simulations can be done on the time scale of picoseconds but the time scale of important biological processes such as
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, the interpretation these experiments often requires detailed quantum dynamics simulations. Such simulations are on the cusp of being able to make quantitative predictions about large molecular systems
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should allow us to treat bigger molecular systems faster and more accurately. This project is focused on quantum wave packet dynamics. Chemical dynamics is about rearranging nuclei whose motion is often
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PhD Studentship: Molecular Simulations and Data-driven Modelling for Polymer Nanocomposite Membranes
towards a net-zero carbon footprint. The scientific objectives of the project can be articulated as follows: Employ molecular dynamics simulations to investigate the interaction between polymer matrices and
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solve open-ended research problems is essential. Desirable qualifications include knowledge in physical chemistry, molecular simulation techniques, programming, and UNIX-based operative systems
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expensive or lack sufficient detail, molecular simulations can give insight in the dynamics of drug binding to proteins, or the permeation kinetics of those drug molecules through membranes. While