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of molecular reactions occurring at the surface of various materials. In addition, computational fluid dynamics (CFD) simulations combined with microkinetic modeling will be carried out to study the heat
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technology. Development of cutting edge foundation models for protein design, small molecule property prediction, or protein function prediction Data generation and curation, including molecular simulation and
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analytical tools. Molecular dynamics of semiconductor-oxide interface. Numerical simulations of the oxide condensation process based on force-field data. The topic will require numerical simulations and
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molecular dynamics simulations. This position emphasizes research in the modeling of complex chemical systems, where the candidate will integrate advanced simulation techniques with modern machine learning
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reacting flows. A novel aspect of the project is the use of highly perturbed laminar flame simulations to inform CFD modelling of turbulent combustion in lean hydrogen-air mixtures. Experimental work will be
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information Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork Desired skills, knowledge and abilities: Experience with large-scale molecular dynamics (MD) simulations
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at the APS, integrating x-ray optics and wave propagation models with realistic sample simulations based on dislocation dynamics and molecular dynamics of relevant materials. Significant attention needs
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thereafter. The project Currently, plant ingredients are often refined to almost molecular purity - and then combined again to create structured foods. This isolation is resource intensive, and the removal
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proposals. Grant reporting, managing and monitoring. Work with researchers, and industry partners to gather data and align simulations with practical needs. Identify gaps in existing bio-process models and
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photo-bases. The work will focus on modeling of adiabatic and nonadiabatic photochemical processes to capture excited states dynamics using an array of ab initio molecular dynamics methods for excited