Ion solubility in ice: Calculations of potentially favorable ositions of Cl- and Na+ ions in the SPC/E model of ice 1 h

Smith EJ; Haymet ADJ

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Ion solubility in ice: Calculations of potentially favorable ositions of Cl- and Na+ ions in the SPC/E model of ice 1 h

机译：离子在冰中的溶解度：计算冰中SPC / E模型中Cl-和Na +离子的潜在有利位置的计算1 h

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摘要

Favorable and unfavorable locations for positive and negative ions in the ice 1 h lattice are investigated by molecular dynamics methods. This is a first step in calculating the solubility of ions in ice as distinct from liquid water.

机译：通过分子动力学方法研究了冰1 h晶格中正离子和负离子的有利位置和不利位置。这是计算离子在冰中的溶解度（不同于液态水）的第一步。

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《Molecular simulation》 |2004年第15期|共4页
作者
Smith EJ; Haymet ADJ;
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正文语种 eng
中图分类分子生物学;
关键词
ion solubility; Cl- ions; Na+ ions; SPC/E model; MOLECULAR-DYNAMICS SIMULATIONS; GAS PHASE; INTERFACE; WATER; HYDRATION; PRISM; BASAL;

机译：离子溶解度;Cl-离子;Na +离子;SPC / E模型;分子动力学模拟;气相;界面;水;水化;PRISM;基础;

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1. Ion solubility in ice: Calculations of potentially favorable ositions of Cl- and Na+ ions in the SPC/E model of ice 1 h [J] . Smith EJ, Haymet ADJ Molecular simulation . 2004,第13a15期

机译：离子在冰中的溶解度：计算冰中SPC / E模型中Cl-和Na +离子的潜在有利位置的计算1 h
2. Free energy of solvation of simple ions: Molecular-dynamics study of solvation of Cl- and Na+ in the ice/water interface - art. no. 034706 [J] . Smith EJ, Bryk T, Haymet ADJ The Journal of Chemical Physics . 2005,第3期

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Ion solubility in ice: Calculations of potentially favorable ositions of Cl- and Na+ ions in the SPC/E model of ice 1 h

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