A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions

被引：73
|
作者：
Weerasinghe, S [1 ]
Smith, PE
机构：
[1] Univ Ruhuna, Dept Chem, Matara, Sri Lanka
[2] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 05期
关键词：
D O I：
10.1063/1.1768938
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：
A force field for the simulation of aqueous guanidinium chloride solutions is presented. The force field was parametrized to reproduce the experimental density and Kirkwood-Buff integrals as a function of composition. Consequently, a reasonable description of the salt activity is obtained. The model also performs well for other properties such as the relative permittivity and enthalpy of mixing. (C) 2004 American Institute of Physics.
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页码：2180 / 2186
页数：7
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