Hydration structure of Na+ and Cl− ions in Tip3P water model
- 作者: Shiriaeva E.1,2, Stegailov V.1,2
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隶属关系:
- National Research University Higher School of Economics
- Joint Institute for High Temperatures of Russian Academy of Sciences
- 期: 卷 38, 编号 5 (2017)
- 页面: 971-973
- 栏目: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/200391
- DOI: https://doi.org/10.1134/S1995080217050328
- ID: 200391
如何引用文章
详细
We used the TIP3P model in the simulation of Na+ and Cl− ions in liquid water. The radial distribution function was computed to analyze the structure of water and the hydration shells formed around of the Na+ and Cl− ions. We performed simulations with the molecular dynamics package LAMMPS. The main aspects of the physical properties of water related to its atomic structure were also studied. Analysis of the values of the radial distribution function, showed the presence of two peaks, indicating short-range order for liquid water. Through computer experiments the dependence were obtained of the structure of the hydration shells on the temperature.
作者简介
E. Shiriaeva
National Research University Higher School of Economics; Joint Institute for High Temperatures of Russian Academy of Sciences
编辑信件的主要联系方式.
Email: eliz-sh@yandex.ru
俄罗斯联邦, Moscow, 123458; Moscow, 125412
V. Stegailov
National Research University Higher School of Economics; Joint Institute for High Temperatures of Russian Academy of Sciences
Email: eliz-sh@yandex.ru
俄罗斯联邦, Moscow, 123458; Moscow, 125412