Multiscale Nonequilibrium Simulation Methods

David M. Rogers (Biological and Material Sciences Center, Sandia National Laboratories)

Collaboration between chemistry, mathematics, computer science, and physics is the driving force behind advances in predictive modeling and simulation capabilities. In this talk I will present methods for setting up atomistic and continuum simulations that are able to achieve overlap between length scales. First, ion and small molecule solvation, which determines partitioning and phase behavior, is split into local, chemical and long-ranged environmental effects. These strategies all give both fine-scale detail for understanding and coarse-grained calculation models for facile prediction. Next I discuss a general method for building molecular or united atom models from readily available quantum or all-atom data. Finally, I introduce slow effects that plague molecular simulation such as viscous transport and dielectric relaxation. Through a novel analogy with equilibrium thermodynamics, I will show how to carry over our sampling methods to create nonequilibrium ensembles. These will be able to demonstrate the atomistic mechanisms of flow resistance, heat dissipation, and non-local electrostatics. The commonality I have revealed between these methods allows a few similarly elegant methods for their formulation and computation.

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