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Field
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nonequilibrium conditions at different length and time scales. Complementary, the candidate will be involved in the comparison between experiments and molecular dynamics simulations of the atomistic dynamics
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their targets are simulated at the atomistic level. The most widely-used tool for this are molecular mechanics force fields, such as those developed by the Open Force Field Initiative [https://doi.org
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specifically and contributing to related open-source codebases 2. Constructing and disseminating CRN datasets from the prior literature and from atomistic simulations to be used in training, testing, and
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atomistic simulations, however these suffer from inconsistent accuracy, particularly for fluoride-containing salts and complex mixtures. On the other hand, ab-initio simulations which explicitly handle
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learning-based atomistic simulations to predict (electro)chemical reaction pathways 2. Designing and implementing multi-scale electrochemical simulations combining elementary reaction mechanisms with multi
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contacts; Connect sub-micron, atomistic properties of the interface to macroscopic network scales, predict thermal conductivity, and develop practical strategies to drastically increase thermal conductivity
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identify the fundamental structures and mechanisms occurring in these materials and their synthesis over all relevant length scales (e.g. cutting-edge ab initio methods, atomistic simulation methods, multi
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substrate, offers a tantalising prospect as a model system: it is an inherently defective system (like almost all real catalysts) that can be anchored to supports amenable to fundamental atomistic studies
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contacts; Connect sub-micron, atomistic properties of the interface to macroscopic network scales, predict thermal conductivity, and develop practical strategies to drastically increase thermal conductivity
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based on fuel cells and ion batteries, the membrane is an essential component that directly determines device efficiency. While the particle flow through separation columns is directional at the atomistic