|Douglas, Jack Frank
|Phelan, Frederick R.
Modeling and simulation of equilibrium properties and dynamic phenomena in soft materials such as polymers, colloids, and complex fluids, plays an important role at NIST in the development and interpretation of new measurement techniques, as well as aiding the understanding of the behavior of new materials in existing measurements. In addition, the emerging "materials by design" paradigm places emphasis on the use the computation for the development and design of new materials. Candidates with an interest and background in computational soft materials are sought especially for the following programmatic areas of interest: (1) Structural properties, dynamics and transport in thermoplastic, thermoset, and functional polymers; (2) Computational chemistry (electronic structure calculations) and dynamics of single molecules, particularly, fluorescent interface probes; (3) Modeling of filler dispersion, water sorption and interphase properties in nanocomposites; (4) Modeling of interfacial environments around carbon nanotubes and similar colloidal nanoparticles with application to separations; (5) Multiscale modeling of surfactant stabilized emulsions; (6) Development of new techniques for coarse-grained molecular modeling; (7) Tools and techniques for scale coupling; (8) "Virtual" in silico experiments relating theory and experiment.
 Ketan S. Khare and Frederick R. Phelan Jr., "Quantitative Comparison of Atomistic Simulations with Experiment for a Cross-Linked Epoxy: A Specific Volume–Cooling Rate Analysis," Macromolecules, 51, pp. 564–575, (2018). DOI: 10.1021/acs.macromol.7b01303
 Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics, Wenjie Xia, Jake Song, Cheol Jeong, David D. Hsu, Frederick R. Phelan Jr., Jack F. Douglas, Sinan Keten, Macromolecules, 50 (21), pp. 8787–8796, (2017). DOI: 10.1021/acs.macromol.7b01717
 Solvation of Carbon Nanoparticles in Water/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). DOI: 10.1021/acs.jpcc.7b07769
Modeling; Simulation; Computational Chemistry; Molecular Dynamics; Coarse-Grained Modeling; Soft Materials; Polymer Dynamics; Polymer Glasses; Polymer Composites; Colloids; Complex Fluids; Emulsions