Solubility of Water in a Benzene-Cyclohexane Mixture

Sudha Dorairaj; Jonggu Jeon; Hyung J.Kim

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Solubility of Water in a Benzene-Cyclohexane Mixture

机译：水在苯-环己烷混合物中的溶解度

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The solubility of a water molecule in a binary mixture of nonpolar cyclohexane and quadrupolar benzene is studied with the ab initio method.A novel self-consistent reaction field theory that properly accounts for benzene quadrupole moments in the continuum solvent framework is used to describe the solvation effects of the solvent mixture.The free energy of transfer from pure cyclohexane to the mixture solvent is obtained with the neglect of nonelectrostatic contributions.A reasonable agreement with experiments indicates that the theoretical method presented here provides a promising approach to electronic structure calculations in quadrupolar solvents and their mixtures with nonpolar solvents.

机译：采用从头算方法研究了水分子在非极性环己烷和四极性苯的二元混合物中的溶解度。采用了一种新的自洽反应场理论，该理论适当地解释了连续溶剂构架中的苯四极矩，从而描述了溶剂化反应。忽略了非静电作用而获得了从纯环己烷转移到混合溶剂中的自由能。与实验的合理吻合表明，本文介绍的理论方法为四极溶剂中的电子结构计算提供了一种有希望的方法以及它们与非极性溶剂的混合物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第2期|共7页
作者
Sudha Dorairaj; Jonggu Jeon; Hyung J.Kim;
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1. Solubility of Water in a Benzene-Cyclohexane Mixture [J] . Sudha Dorairaj, Jonggu Jeon, Hyung J.Kim The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第2期

机译：水在苯-环己烷混合物中的溶解度
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Solubility of Water in a Benzene-Cyclohexane Mixture

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