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during sintering (temperature and current fields, resulting stresses, etc.). These fields will then be used as input conditions for Molecular Dynamics simulations in order to observe in situ atomic‑scale
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Description Molecular modeling (i.e., Monte Carlo and molecular dynamics methods) are becoming computationally-accessible for large-scale simulations of various thermophysical and mechanical properties
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involve a combination of numerical simulations and theoretical modeling, with the broader aim of bridging the gap between microscopic particle interactions and emergent large-scale dynamics
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on simulating nanoalloy structures to create a database for materials characterization. The main tasks include running molecular dynamics and Monte Carlo simulations to model nanoalloys under various
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in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition
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fundamental questions in statistical physics. The work is primarily numerical, and we seek candidates with experience in particle-based simulations (e.g., molecular dynamics) and a strong interest in large
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responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics
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mechanics (Monte Carlo or molecular dynamics simulation, calculation of virial coefficients from intermolecular potentials, etc.) can be used to supply data where experiments are infeasible or unavailable
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/Alcohol Mixtures: Using Molecular Simulation to Probe Energetics, Structure and Dynamics. Kevin R. Hinkle and Frederick R. Phelan Jr., Journal of Physical Chemistry C, 121 (41), pp. 22926–22938, (2017
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endanger the performance and lifetime of these reactors. We will develop a predictive multi-scale modeling framework to understand and mitigate this damage. At the atomic scale, molecular dynamics