Authors: J.S. Smith, D. Bedrov, O. Borodin and G.D. Smith
Affilation: University of Utah, United States
Pages: 724 - 727
Keywords: computer simulation, polymers, nanomaterials, multiscale modeling
In materials design and engineering there is a need for fundamental information that spans large scales of time and distances, from the quantum chemical nature of interactions to the macroscopic mechanical, and electrical properties. In order to acquire technologically relevant information the most efficient modeling methodology for each time and length scale should be used. We have developed a new methodology using a synergy of ab initio quantum chemical, atomistic molecular dynamics, coarse grained molecular, and material point computer simulation methods to explore materials behavior across these scales of interest. It is important to represent the key physics (degrees of freedom) at each level explicitly while maintaining the influence of the other degrees of freedom implicitly through systematic parameterization or mapping. This methodology will be illustrated by simulations of systems with novel nanostructures.