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for accurate phase predictions, offering opportunities for method development with broad, long-term impact. Not only will you gain insights into fundamental atomistic properties of alkali metals, but you'll also
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will focus on the atomistic simulation of mineral oxide/liquid water interfaces that are of relevance to solar fuel production, decontamination of soil and geochemical transformations. The simulations
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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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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