We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained f...

In this paper we propose a way to integrate data at different spatial scales using the ensemble Kalman filter (EnKF), such that the finest scale data is sequentially estimated, subject to the available data at the coarse scale (s), as an additional constraint. Relationship between various scales has been modeled via upscaling techniques. The proposed coarse-scale EnKF algorithm is recursive and...

A coarse description of a set A ⊆ ω is a set D ⊆ ω such that the symmetric difference of A and D has asymptotic density 0. We study the extent to which noncomputable information can be effectively recovered from all coarse descriptions of a given set A, especially when A is effectively random in some sense. We show that if A is 1-random and B is computable from every coarse description D of A, ...

A class M of coarse spaces is called a variety if M is closed under formation of subspaces, coarse images and products. We classify the varieties of coarse spaces and, in particular, show that if a variety M contains an unbounded metric space then M is the variety of all coarse spaces.