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Molecular dynamics simulation of ion sputtering of the solutions of sodium and calcium chlorides

机译:钠盐溶液溶液离子溅射的分子动力学模拟

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The ionic sputtering of sodium chloride and calcium chloride solutions was studied by classical molecular dynamics method. It is shown that the ions of the solute transferred into the gas phase both in the form of hydrated ions and in the form of ion pairs in water clusters. The threshold character of the ions transfer process is established. The calculated transfer coefficients of water and anions are in a good agreement with the experimental data. The fraction of water molecules sputtered in the form of clusters increases with the energy inputted in the solution. The fraction of water clusters in the gas phase is 40% at the inputted energy is 45 kJ mol~(-1).
机译:通过经典分子动力学方法研究了氯化钠和氯化钙溶液的离子溅射。结果表明,溶质的离子以水合离子的形式转移到气相中,并以水簇的离子对的形式。建立了离子转移过程的阈值特征。计算的转移系数的水和阴离子与实验数据吻合良好。以簇形式溅射的水分子的分数随溶液中输入的能量而增加。在输入的能量下,气相中的水簇的分数为45 kJ mol〜(-1)。

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