16 molecular-dynamics-simulation positions at NIST

Computational Investigations of Molecular Interface Formation from the Perspective of Cosolvent Preferential Interactions

to this information offers unique possibilities for the development and validation of the next generation of models of molecular interface formation on multiple scales, ranging from molecular dynamics simulations

Development of New Computational Methodologies for Molecular Simulation of Soft Materials

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

Computational Soft Materials

/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

Data-Driven Technologies for Fluid Property Simulation

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

Design, Synthesis, and Characterization of Chromatographic Sorbents

. 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

Creating Computational Techniques to Investigate the Ensemble Structures of Flexible Proteins In Combination with Neutron Scattering Data

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

Computational and Theoretical Approaches for Understanding Complex Fluids

in bulk and under confinement, phase transitions, metastable liquids, and protein aggregation. key words Computational chemistry; Molecular dynamics; Molecular simulation; Monte Carlo; Phase transition

Diffusion in Advanced Materials

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

Computational Studies of Functional Oxide Materials and Devices

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

Developing Fundamental Understanding of Separation Science

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