Structure-based coarse-graining in liquid slabs.
Structure-based coarse-graining relies on matching the pair correlation functions of a reference (atomistic) and a coarse-grained system. As such, it is designed for systems with uniform density distributions. Here, we demonstrate how it can be generalized for inhomogeneous systems by coarse-graining slabs of liquid water and methanol in vacuum, as well as a single benzene molecule at the water-vacuum interface. Our conclusion is that coarse-graining performed in inhomogeneous systems improves thermodynamic properties and the structure of interfaces without significant alterations to the local structure of the bulk liquid.
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
Mara
M
Jochum
Denis
D
Andrienko
Kurt
K
Kremer
Christine
C
Peter