Molecular dynamics simulations of alkali metal halides in supercritical water

被引：4

作者：

Sarkar, Atanu ^{[1
]}

Tembe, B. L. ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Bombay 400076, Maharashtra, India

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 639卷

关键词：

SODIUM-CHLORIDE SOLUTIONS; ION-PAIR ASSOCIATION; NA+-CL-ION; AQUEOUS-SOLUTIONS; COMPUTER-SIMULATION; MEAN FORCE; SOLVATION; THERMODYNAMICS; HYDRATION; MIXTURES;

D O I：

10.1016/j.cplett.2015.08.032

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：

The solvation structure of water molecules around alkali metal halides in a supercritical condition (647K and 217.55 atm pressure) has been investigated using classical molecular dynamics. Contact ion pairs are more stable than solvent assisted ion pairs. The hydration numbers of cations increase with the size of cations. For the anions, the hydration numbers decrease with increasing size of anions after Cl- Orientational distribution functions of solvent molecules are sharper for smaller ions. With an increase in the size of the anions, the water dipoles tilt more closely toward the ion oxygen vectors. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：71 / 77

页数：7

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