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(energetics), but also differences in dynamic behavior of liquids at the contact line. Molecular dynamics simulations enable us to disentangle such effects and will allow to rationalize behavior observed in
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of Manchester from October 2024. The use of machine learning methods and molecular simulations for polymer design and property prediction is the new frontier in polymer science. This project aims at using a mix
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Doctoral or post-doc position in the simulation of mechano- or tribochemical processes in advanced hydrogen storage materials (metal, complex and organic hydrides) and degradation of contaminants in
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drag reduction in graphene with a combination of electronic structure methods and large-scale atomistic molecular dynamics (MD) powered by machine learning and high-performance computing (HPC). The first
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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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PhD Studentship: Molecular Simulations and Data-driven Modelling for Polymer Nanocomposite Membranes
potential exists in their application to the design of Mixed Matrix Membranes for gas separation. The goal of this project is to apply molecular simulations and machine learning techniques to design MMMs with
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molecular dynamics simulations of its oxidation. The method will then be applied to new systems, therefore less known, with a view to predicting their behavior under oxidation
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with interests in molecular simulations, machine learning, and statistical mechanics for research opportunities in: • Development of data-driven schemes for the discovery of slow degrees of freedom
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specific emphasis on Molecular Dynamics (MD) simulations and a preference for expertise in protein-RNA simulations. We are seeking a highly motivated and qualified candidate with a strong background in
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the clay mineral layer to the fault. This Ph.D. project focuses on the modeling of part of the SMEC project. More precisely, we propose to combine molecular simulations, granular modeling and micromechanics