Multiscale Modeling and Simulation

Materials and Process Simulation Center (MSC)

California Institute of Technology

Multiscale Computations
Nanoscale Bio Systems
Force Field Methods
Collaborative Research
Research Consulting










Multiscale, Multiparadigm Computations

bulletDevelopment 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.

Nanoscale Materials, Devices and Systems

bulletDesign, 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

bulletBridging 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.

Collaborative research

bulletSeveral 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.

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 (C) Materials and Process Simulation Center, Caltech, 2007.
Contact: Andres Jaramillo-Botero [ajaramil at].
Last updated: 04/04/12.