Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

被引：0

作者：

WANG Tian Jun ^{[1
]}

ZHANG Rui Ting ^{[2
]}

WU Tian Min ^{[2
]}

LI Huan Huan ^{[2
]}

ZHUANG Wei ^{[2
]}

机构：

[1] School of Physical Science and Technology, Shanghai Tech University

[2] State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

来源：

Science China(Chemistry) | 2014年 / 57卷 / 12期

基金：

中国国家自然科学基金;

关键词：

ion clustering; potassium thiocyanate; ion-water models;

D O I：

暂无

中图分类号：

O627.11 [碱金属有机化合物];

学科分类号：

070303 ; 081704 ;

摘要：

Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the microscopic structures and dynamics in KSCN aqueous solutions.Results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements.The Jorgensen/TIP4P model is found to provide the best reproduction of clustering properties such as percentage of clustered ions,cluster-size distribution,concentration dependence of the water,and ion-rotation time constants.

引用

页码：1723 / 1730 +1-4

页数：12

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