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Theoretical and computational research activities focus on soft materials, including polymers, dense liquids, glasses, colloids, and liquid crystals. Current interests include (1) guided- and self-assembly of nanostructures into complex, functional arrangements; (2) characterization of emergent spatial patterns in slow dynamics of disordered structures; (3) filled and nanofilled polymers; (4) controlling fabrication and processing of mesoscale structure in blends; (5) deformation and flow of amorphous structures and bulk metallic glasses; (6) emergence of nanoscale structure and self-assembly in soft materials; (7) multiscale modeling, acceleration algorithms, grid-based computing, and massively parallel simulation of soft materials; (8) molecular dynamics, Monte Carlo, and time-dependent Ginzburg-Landau methods; and (9) computational materials science techniques, tools, and applications to soft materials. State-of-the-art computational resources are available in the NIST for Theoretical and Computational Materials Science and NIST’s Information Technology Laboratory.
Computer simulation; Phases and phase transitions; Polymer aging; Polymeric glasses; Polymers;
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