24 molecular-simulation uni jobs at NIST

Development of New Computational Methodologies for Molecular Simulation of Soft Materials

RAP opportunity at National Institute of Standards and Technology     NIST Development of New Computational Methodologies for Molecular Simulation of Soft Materials Location Material Measurement

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

Design, Synthesis, and Characterization of Chromatographic Sorbents

are structurally and chemically characterized using standard analytical techniques and are modeled using molecular simulations. Techniques used to structurally and chemically characterize the sorbent materials

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

Computational and Theoretical Approaches for Understanding Complex Fluids

301.975.2461 Description Our goal is to develop and apply new computational (molecular simulation) and theoretical (statistical mechanics and thermodynamics) methods to study complex fluids, with an emphasis

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 investigations of proton transfer between ionizable moieties in heterogeneous molecular environments

and improve the collections through critical evaluation of the experimental data in collaboration with TRC thermodynamics experts. key words Proton transfer; pKa; molecular simulation; electrostatics

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

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

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