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首页> 外文期刊>Crystal growth & design >Molecular Dynamics Simulation of the Solution Structure near the Solid-Liquid Interface between the NaCl(100) and NaCl-KCl-H_2O Solutions
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Molecular Dynamics Simulation of the Solution Structure near the Solid-Liquid Interface between the NaCl(100) and NaCl-KCl-H_2O Solutions

机译：NaCl（100）和NaCl-KCl-H_2O溶液之间的固液界面附近的溶液结构的分子动力学模拟

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摘要

Molecular dynamics simulations were performed to study the solution structure in the vicinity of the solid-liquid interfaces between NaCl(100) and NaCl-KCl-H_2O ternary solutions of varying concentration of sodium chloride or potassium chloride at 298.2 K. The rigid SPC/E (extended simple point charge) model was used for water molecules, and sodium, potassium, and chloride ions were modeled as charged Lennard-Jones particles. The density profiles of the water molecules and the ions and the local composition near the solid-liquid interfaces were calculated in order to describe the solution structure near the interfaces. The water molecules strongly adsorbed on the sodium chloride crystals and the structure of the water molecule layers near the interfaces were independent oft he solution concentration, while the density profiles of the ions were found to be affected by the solution concentration and the local composition near the solid-liquid interfaces was completely different from the solution composition.
机译：进行了分子动力学模拟，研究了在298.2 K下不同浓度的氯化钠或氯化钾的NaCl（100）和NaCl-KCl-H_2O三元溶液之间的固液界面附近的溶液结构。刚性SPC / E （扩展的单点电荷）模型用于水分子，钠，钾和氯离子被建模为带电荷的Lennard-Jones粒子。计算了水分子和离子的密度分布以及固液界面附近的局部组成，以描述界面附近的溶液结构。水分子强烈吸附在氯化钠晶体上，界面附近水分子层的结构与溶液浓度无关，而离子的密度分布受溶液浓度和溶液附近局部组成的影响。固液界面与溶液组成完全不同。

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