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Center for Nonlinear Studies |
Because they provide far superior computational efficiency, coarse-grained (CG) models are widely adopted for simulating complex phenomena in large systems. However, the interactions in CG models are generally governed by state-point dependent effective potentials. This state-point dependence not only limits the transferability of the models, but also complicates the treatment of thermodynamic properties, such as the internal pressure or energy. We have recently proposed a dual-potential approach for treating effective potentials. By quantifying and properly distinguishing the energetic and entropic contributions to effective potentials, the dual-potential approach provides CG models that accurately model structure, pressure-volume equations of state, and atomic energetics. Moreover, the dual-potential approach provides predictive estimates for the temperature-dependence of the effective potentials. In this talk, we present the basic theoretical framework for the dual-potential approach. We also present first numerical demonstrations for high resolution CG models of molecular liquids, as well as for relatively low resolution implicit solvent models of simple fluids.
Host: Ryan Jadrich