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 | Development of efficient computational modeling frameworks
for performing seamless multiscale, multiparadigm simulations with near QM
accuracy. Problems addressed include continuous paradigm mixing,
systematic computation upscaling/downscaling, handling wave reflections at
the discrete-continuum interface, expressing and propagating interfacial
phenomena, inverse solutions, among others. |
| Design, prediction and optimization of thermo-mechanical
properties of nanoscale systems. Problems addressed include thermo-
and mechano-regulatory properties of materials at the nanoscale, optimized
dynamic response design, nanoscale control, nanoscale scaffolding, among
others. |
| Bridging atomistic MD simulations with coarse-grain
mesoscale methods capable of connecting to the continuum. Problems
addressed include protein and polymer structure prediction and
conformation analysis. |
| Several areas of interdisciplinary collaborative
research are being pursued in relation to the application of our
multiscale, multiparadigm methodsand simulation tools for theory and
applications development, including: Fuel-cells, Advanced Nuclear Energy
Systems, Energetic Materials, Petascale Modeling and Simulation of
Non-Equilibrium Phenomena, Polymer Nanocomposites, and Fire-Fighting
Aqueous Film Forming Foams. |
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