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the specific microstructure elements. A variety of inputs from both experimental work and simulations (i.e., first principle, atomistic, and/or molecular dynamic calculations) will be needed to develop
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many different methodological assumptions, that are currently based around simple single conformations of globular proteins. To address this gap, molecular dynamics (MD) simulations and Neutron
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principles; Atomistics; CALPHAD; Thermodynamics; Diffusion; Phase transitions; Materials Genome Initiative; Molecular dynamics; Eligibility Citizenship: Open to U.S. citizens Level: Open to Postdoctoral
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and other complex fluids using molecular simulations. In order to make these simulations more computationally feasible, development of coarse-grained models and new Monte Carlo or molecular dynamics
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dynamics simulations, multiscale modeling, and data analysis techniques. Connecting the microscopic details investigated by quantum chemistry and molecular dynamics studies to larger length scales is
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bilayers; Membrane proteins; Neutron reflectometry; Molecular dynamics simulations; Biophysical techniques; Tethered bilayer lipid membranes; Neutron instrumentation; Neutron sample environment; High
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. Molecular simulations (molecular dynamics and Monte Carlo) are used to elucidate the important interactions between solute, sorbent, and solvent and as a design tool towards the development of other novel
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metrology for sequence-controlled polymers. key words polymers; size-exclusion chromatography; polymer synthesis; structure-property relationships; molecular dynamics; rheology; polymer crystallization
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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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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