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Molecular dynamics simulations of freezing-point depression of TIP4P/2005 water in solution with NaCl
Journal of Molecular Liquids ( IF 6 ) Pub Date : 2018-04-06
M.M. Conde, M. Rovere, P. Gallo

Molecular dynamics simulations have been performed on an aqueous solution of TIP4P/2005 water and NaCl using the direct coexistence technique to determine the equilibrium line ice/NaCl solution and the freezing point depression of water in presence of NaCl at different salt concentrations below the eutectic point. We used large samples in order to avoid finite size effects and to minimize the error on the determination of the freezing temperature. Our results are in excellent agreement with the experimental freezing point depression showing that the set of parameters used in this work for the water and NaCl is a very good choice to reproduce the thermodynamic properties of the water/NaCl system with molecular dynamics simulations.



中文翻译:

NaCl溶液中TIP4P / 2005水中冰点降低的分子动力学模拟

使用直接共存技术对TIP4P / 2005水和NaCl的水溶液进行了分子动力学模拟,以确定平衡线冰/ NaCl溶液以及在低共沸点以下不同盐浓度下存在NaCl时水的冰点降低。为了避免有限的尺寸影响并最大程度地降低确定冷冻温度的误差,我们使用了较大的样本。我们的结果与实验冰点降低非常吻合,表明该工作中用于水和NaCl的一组参数是通过分子动力学模拟重现水/ NaCl系统的热力学性质的非常好的选择。

更新日期:2018-04-07
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