I will discuss two central challenges in multiscale simulations of soft matter: How can we improve the transferability of bottom-up coarse-grained models? How can we improve the coarse-grained model’s dynamical properties? Both questions are important, in particular when transport and nonequilibrium processes are studied. I will present a bottom-up coarse-graining procedure for constructing conservative and non-conservative (dissipative and stochastic) interactions for Dissipative Particle Dynamics (DPD) models of molecular liquids and polymers. This procedure is based on the Conditional Reversible Work (CRW) method. I will further address the chemical and state-point transferability of conservative potentials for coarse-grained molecular liquids in bulk and at interfaces, and discuss challenges that remain in modeling dynamical properties of molecular liquids with CRW-DPD models.

Coarse-graining of conservative and non-conservative interactions in simulations of soft matter

254th National Meeting (2017)

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