On the structure and dynamic properties of aqueous solutions: Molecular dynamics simulation of Cl- and Cl2- in water

被引：16

作者：

Guardia, E ^{[1
]}

Padro, JA ^{[1
]}

机构：

[1] UNIV BARCELONA, DEPT FIS FONAMENTAL, E-08028 BARCELONA, SPAIN

来源：

MOLECULAR SIMULATION | 1996年 / 17卷 / 02期

关键词：

aqueous solutions; chlorine ions; molecular dynamics;

D O I：

10.1080/08927029608024098

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics simulations of Cl- and Cl2- in water with four slightly different versions of the simple point charge (SPC) potential have been carried out. Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self diffusion coefficients and spectral densities have been analyzed. The influence of ionic charge as well as flexibility, molecular dipole moment, charge distribution and molecular geometry of water on the properties of ions and water molecules in the hydration shell is discussed.

引用

页码：83 / 94

页数：12

共 25 条

[1]

Allen M.P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001

[2] THE ROLE OF MOLECULAR FLEXIBILITY IN SIMULATIONS OF WATER [J].