Analysis of salt effects on solubility of noble gases in water using the reference interaction site model theory
Analysis of salt effects on solubility of noble gases in water using the reference interaction site model theory
复制标题
利用参考相互作用位点模型理论分析盐对稀有气体在水中溶解度的影响
DOI：
10.1063/1.473519
复制
发表时间：
1997
影响因子：
4.4
通讯作者：
F. Hirata
中科院分区：
文献类型：
--
作者：
M. Kinoshita;F. Hirata
我们已经开发出强大的和非常有效的算法求解参考相互作用网站模型（RISM）方程的盐溶液中的散装和附近的溶质原子的惰性气体。最近开发的解决方案，在有限的盐浓度的介电一致性理论的形式主义。已检查了模型1-1盐溶液（LiCl、NaCl、KCl、KF、KBr、KI和CsI）中盐添加引起的本体水结构变化。分析了溶质原子附近各盐溶液的密度和取向结构。采用的水模型是扩展的简单点电荷（SPC/E）模型。具有正水合作用的离子（F−、Li+和Na+）在本体中具有很强的水合作用，并且远离原子。那些负水合作用（Cl−和Br−）或疏水水合作用（Cs+和I−）被排除在原子之外。由于溶质原子附近的水分子具有特定的取向顺序，因此有一种趋势，即水分子的取向顺序与溶质原子的取向顺序有关。
We have developed robust and very efficient algorithms for solving the reference interaction site model (RISM) equations for salt solutions in the bulk and near a solute atom of noble gases. The theory of dielectric consistency recently developed for solutions at finite salt concentrations is employed in the formalism. The change in water structure in the bulk caused by addition of salts have been examined for model 1–1 salt solutions (LiCl, NaCl, KCl, KF, KBr, KI, and CsI). The density and orientational structures of each salt solution near a solute atom have been analyzed. The water model employed is the extended simple point charge (SPC/E) model. Ions characterized by positive hydration (F−, Li+, and Na+) are strongly hydrated in the bulk and stay significantly far from the atom. Those of negative hydration (Cl− and Br−) or hydrophobic hydration (Cs+ and I−) are excluded from the bulk to the atom. Due to a specific orientational order of water molecules adjacent to the solute atom, there is a trend tha...