The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water
The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water
复制标题
压力对液态水氢键结构的影响
DOI：
10.1515/zna-1984-0211
复制
发表时间：
1984
期刊：
影响因子：
--
通讯作者：
K. Heinzinger
中科院分区：
文献类型：
--
作者：
G. Pálinkás;P. Bopp;G. Jancsó;K. Heinzinger
为了研究压力对水的氢键结构的影响，采用改进的有心力势对低压和高压液态水进行了分子动力学模拟，并对模拟结果进行了分析。研究和讨论了氢键角分布、相邻分子间的O-O距离分布、高密度液体中第一配位球的结构和平均氢键数。
The results of molecular dynamics simulations of low and high pressure liquid water using a modified central force potential have been analyzed in order to study the effect of pressure on the hydrogen bond structure of water. The properties investigated and discussed include the hydrogen bond angle distribution, the O -O distance distribution between the neighbour molecules, the structure of the first coordination sphere in the high density liquid and the average number of hydrogen bonds.