MONTE-CARLO SIMULATION OF AQUEOUS-SOLUTIONS OF LI+ AND NA+ USING MANY-BODY POTENTIALS - COORDINATION NUMBERS, ION SOLVATION ENTHALPIES, AND THE RELATIVE FREE-ENERGY OF SOLVATION

被引：81

作者：

CIEPLAK, P ^{[1
]}

KOLLMAN, P ^{[1
]}

机构：

[1] UNIV CALIF SAN FRANCISCO,DEPT PHARMACEUT SCI,SAN FRANCISCO,CA 94143

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 11期

关键词：

D O I：

10.1063/1.458261

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：

We present the results of the N-P-T ensemble Monte Carlo simulations for the systems containing 125 H2O and Li+ or Na+ ions at 25°C using a many-body potential. Ion solvation enthalpies are calculated in excellent absolute agreement with experiment, once corrections for nonbonded cutoffs are made. The relative free energy of hydration of Li + and Na+ is calculated in only qualitative agreement with experiment, which is surprising given the quantitative free energies found in such calculations on ion-water clusters. For Li+, we determine a coordination number equal to 4, whereas for Na+ that value is between 5 and 6; these values are in the range of various experiments. © 1990 American Institute of Physics.

引用

页码：6761 / 6767

页数：7

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