Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
J Chem Phys. 2012 Aug 14;137(6):064102. doi: 10.1063/1.4742067.
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.
基于结构的粗粒化依赖于匹配参考（原子）和粗粒化系统的对相关函数。 因此，它是为具有均匀密度分布的系统设计的。 在这里，我们通过在真空中粗粒化水和甲醇的薄片以及水-真空界面上的单个苯分子来展示如何将其推广到不均匀系统。 我们的结论是，在不均匀系统中进行的粗粒化可以改善热力学性质和界面结构，而不会对液体的局部结构产生显著影响。
