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STFP Home sign in | focus RAP opportunity at National Institute of Standards and Technology NIST Development of New Computational Methodologies for Molecular Simulation of Soft Materials
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simulation that combine the best aspects of physics based and machine learning based modeling. The advanced materials characterization techniques focus on automated phase identification and quantitative
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Binding (TB) based modeling of phase diagrams, electronic-, and transport-properties in 2D-like materials, such as MoS2. An important part of this project will be the simulation of actual devices and
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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, to test
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. Smolyanitsky, A., E. Paulechka, and K. Kroenlein, Aqueous Ion Trapping and Transport in Graphene-Embedded 18-Crown-6 Ether Pores. ACS Nano, 2018. 12(7): p. 6677-6684. Keywords Simulation; Theory
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attack pressing metrological needs in the biological and medical community. This interdisciplinary research opportunity involves theoretical, simulation, and applications work in collaboration with
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length scales smoothly and seamlessly.Such a model should be useful for many industrial applications of nanodiamnds. The ultimate objective is to develop a computational/simulation technqiue which can be