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Field
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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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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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using a multiscale numerical approach, from atomistic to large-scale thermomechanical modeling, coupled with micromechanical experiments (see figure below). The master internship and PhD thesis will
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of dissertation topics: Development of Machine Learning Frameworks for Reactive Atomistic Materials Modeling (DSP II) Profile of the graduate This Ph.D. program is an interdisciplinary study combining physical
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Simulation Group at ICN2 conducts cutting-edge research in computational materials science, focusing on electronic structure methods, atomistic simulations, and multiscale modelling. The group develops and
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developing a digital twin, employing machine learning and numerical computations of atomistic processes. At IKZ, a kinetic Monte Carlo tool has been developed in the programming language julia. This allows a
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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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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