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 Laboratory, Chemical Sciences Division

opportunity location
50.64.61.C0480 Gaithersburg, MD

NIST only participates in the February and August reviews.

Advisers
name email phone
Harold Wickes Hatch [email protected] 301.975.5421
Description

A wide variety of phenomena in soft matter including phase equilibrium, self-assembly and aggregation are studied in biological materials, colloids, polymers, ionic liquids 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 algorithms for enhanced sampling is essential to bridge length or time scales over many orders of magnitude. Comparison of our simulations with the experimental results of others [e.g., small-angle scattering and (osmotic) virial coefficients] also plays a key role for validation of coarse-grained models as well as interpretation of the experimental results [1]. Finally, the release of our newly developed methodologies [2] as open source software (e.g., as a plugin for the Free Energy and Advanced Sampling Simulation Toolkit [3] or for other existing software packages) is encouraged to improve reproducibility and to increase usage by the community.

[1] https://doi.org/10.1039/C9SM01877H

[2] https://doi.org/10.1063/1.5123683

[3] https://doi.org/10.6028/jres.123.004

key words

Molecular simulation; Monte Carlo; Molecular dynamics; Statistical mechanics; Thermodynamics

Eligibility

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants

Stipend
Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00