|
| |
 | 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, homogenization and averaging, and global
optimization, among others. |
| Design, prediction and optimization of nanoscale
devices and systems. Problems addressed include,
characterization of the thermodynamics
and mechano-regulatory properties of scaffolding materials for tissue
engineering at the nanoscale,
optimization for improved
dynamics response of polymer-based materials, nanoporous membrane-based
devices for ssDNA translocation and sequencing, nanomechanisms design and
computational characterization, control of localized surface chemistry
through surface plasmon polaritrons, among
others. |
Atomistic force field and coarse-grain methods
| Bridging length- and time-scales with non-adiabatic and
adiabatic force fields capable of describing complex chemical, mechanical
or transport processes. Work focuses on explicit electron force
fields methods for describing the dynamics of excited states for systems
with millions of electrons operating under extreme conditions of pressure,
temperature and radiation, over nanosecond timescales, and on coarse-grain mesoscale methods
with atomistically-informed parameterization for describing long-term
conformational dynamics of systems with billions of particles. Problems
addressed with the former methods include hypervelocity impact,
ionization, fragmentation, and plasma formation, and with the later, 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, Plasma Dynamics, Energetic Materials, Petascale Modeling and Simulation of
Non-Equilibrium Phenomena, Polymer Nanocomposites, and Fire-Fighting
Aqueous Film Forming Foams. |
|
|
