Structure-based coarse-graining in liquid slabs.
Structure-based coarse-graining in liquid slabs.
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DOI：
10.1063/1.4742067
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发表时间：
2012-08
期刊：
影响因子：
--
通讯作者：
M. Jochum;D. Andrienko;K. Kremer;C. Peter
中科院分区：
文献类型：
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作者：
M. Jochum;D. Andrienko;K. Kremer;C. Peter
基于结构的粗粒度依赖于引用（原子式）和粗粒度系统的对关联函数的匹配。因此，它是为均匀密度分布的系统设计的。在这里，我们通过在真空中液态水和甲醇的粗粒板，以及在水-真空界面上的单个苯分子，证明了如何将其推广到非均匀系统。我们的结论是，在非均匀体系中进行粗粒化可以改善热力学性质和界面结构，而不会显著改变散装液体的局部结构。
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.