The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations
The effect of electric field on the structural order of water molecules around chitosan between nano gold plates determined by molecular dynamics simulations
复制标题
分子动力学模拟确定电场对纳米金板间壳聚糖周围水分子结构顺序的影响
DOI：
10.1039/d2cp03916h
复制
发表时间：
2022
影响因子：
3.3
通讯作者：
Washizu Hitoshi
中科院分区：
文献类型：
--
作者：
Le Tue Minh Nhu;Washizu Hitoshi
本文利用分子动力学模拟方法，对壳聚糖聚合物和金盘附近的水进行了分类，分别在不同方向、不同温度下施加1Vä−1的电场，并进行了分子动力学模拟。通过四面体序方法对数据进行分析，对三种类型的水进行了分类，其中四个水区在聚合物周围1~6？的距离内分开。水分子与羟基、醚、酯等官能团相互作用，形成中间水和不冻水。在电场作用下，由于液态水在300K的温度下转变为晶态立方冰，形成了两种依赖于金片的结构。立方冰中水的四面体有序性的增强与XES实验中存在四重氢键结构和较低的氢键结构有关。
In this paper, we classified the types of water in the vicinity of the chitosan polymer and gold plate by applying an electric field of magnitude 1 V Å−1 in various directions at varying temperatures by using molecular dynamics simulation. The three types of water were categorized by analyzing the data through the tetrahedral order method with four water regions separated in the distance from 1 to 6 Å around polymers. The interaction between water molecules and functional groups, such as hydroxyl, ether, and ester, leads to the formation of intermediate and nonfreezing water. Under an electric field, this formation appeared more clearly due to the transformation of liquid water to crystal cubic ice with two structural formations depending on gold plates at a temperature of 300 K. The enhancement of the tetrahedral order of water in cubic ice is related to the existence of a four-fold H-bonded structure and lower ones in the XES experiment.