By averaging over unnecessary atomic details, coarse-grained (CG) models provide the necessary computational efficiency for modeling phenomena that cannot be effectively addressed with conventional all-atom models. However, this averaging necessarily introduces entropic contributions that both limit the transferability of CG models and also complicate the treatment of their thermodynamic properties. In this talk we will discuss a rigorous and computationally robust “dual approach” that employs independent variational principles to determine optimal approximations for both the CG effective potential and also for an energetic operator. This dual approach not only accurately describes atomic energetics at the resolution of the CG model, but also determines a predictive estimate for the temperature-dependence of the CG potential. We will then consider the energetic and entropic contributions to local density (LD) potentials. These LD potentials provide both an accurate description of the internal pressure and also outstanding transferability between bulk and interfacial environments. As time allows, we will also discuss the origin of these entropic effects and their sensitivity to the CG representation.

Addressing and understanding the entropic consequences of coarse-graining

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