Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity
Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity
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DOI：
10.1063/1.4872239
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发表时间：
2014-05-07
影响因子：
4.4
通讯作者：
Drossel, Barbara
中科院分区：
文献类型：
--
作者：
Harrach, Michael F.;Drossel, Barbara
我们用不同的水模型(TIP3P、TIP4P、TIP5P)模拟石墨烯的蜂窝状结构，在平面壁的约束下，用光滑势或规则原子晶格模拟水的结构和动力学。我们实现了不同亲水亲和力、不同晶格常数和不同类型与水分子相互作用的墙。我们发现，在疏水状态下，光滑的壁面通常很好地代表了原子粗糙的壁面，而在亲水状态下，各个阶段的壁面粗糙度在结构和动力学上都有明显的差异。然而，对于较小的晶格常数，光滑的壁和原子粗糙的壁仍然有许多结构和动力学上的相似之处。在三个水模型中，TIP5P水显示出最大程度的四面体有序性，并且通常是最不受墙的存在干扰的水。(C)2014 AIP出版有限责任公司。
We perform molecular dynamics simulations to observe the structure and dynamics of water using different water models (TIP3P, TIP4P, TIP5P) at ambient conditions, constrained by planar walls, which are either modeled by smooth potentials or regular atomic lattices, imitating the honeycomb-structure of graphene. We implement walls of different hydroaffinity, different lattice constant, and different types of interaction with the water molecules. We find that in the hydrophobic regime the smooth wall generally represents a good abstraction of the atomically rough walls, while in the hydrophilic regime there are noticeable differences in structure and dynamics between all stages of wall roughness. For a small lattice constant however the smooth and the atomically rough wall still share a number of structural and dynamical similarities. Out of the three water models, TIP5P water shows the largest degree of tetrahedral ordering and is often the one that is least perturbed by the presence of the wall. (C) 2014 AIP Publishing LLC.