title: Statistical mechanics of coarse graining: estimating dynamical speedups from excess entropies.
abstract: The excess entropy of fluids has been shown to play a decisive role in the determination of dynamical properties [Y. Rosenfeld, Phys. Rev. A 15, 2545 (1977)]. We argue that it could play an equally important role in connecting dynamical properties of atomistic and coarse-grained models of molecular fluid systems. Molecular dynamics simulations for an atomistic and a coarse-grained model of water confirm the validity of this conjecture, showing that the sizable enhancement of the diffusion rate upon coarse-graining is a simple function of the difference in the excess entropy of the two models. This empirical observation could ease the way to a first-principles prediction of the relation of dynamical properties estimated from models at different resolution.
authors.affiliation: School of Mathematics and Physics, Queen's University Belfast, Belfast BT7 1NN, United Kingdom.
authors.forename: J A
authors.initials: JA
authors.lastname: Armstrong
authors.forename: C
authors.initials: C
authors.lastname: Chakravarty
authors.forename: P
authors.initials: P
authors.lastname: Ballone