论文标题
通过分子动力学模拟甲醇NaCl溶液的性能
On the properties of methanolic NaCl solution by molecular dynamics simulations
论文作者
论文摘要
等温相质分子动力学模拟用于检查由溶解在甲醇溶剂中的NaCl盐组成的模型溶液的显微镜结构和主要热力学特性。涉及四个联合原子力场。关于离子溶质，我们使用了Joung-Cheatham，Smith-Dang模型以及Vrabec实验室的模型。我们的主要重点是评估这些解决方案基本属性的模型不同组合的预测质量。具体而言，我们探讨了摩尔性密度的变化，各对分布函数的结构特性，配位数，离子对数和平均氢键数量。此外，描述了物种自扩散系数的变化，描述了溶剂介电常数和以离子浓度的表面张力的演化。
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields for methanol are involved. Concerning ion solutes we used the Joung-Cheatham, Smith-Dang models as well as the model from the laboratory of Vrabec. Our principal focus is to evaluate the quality of predictions of different combinations of models for basic properties of these solutions. Specifically, we explored the change of density on molality, the structural properties in terms of various pair distribution functions, the coordination numbers, the number of ion pairs and the average number of hydrogen bonds. In addition, changes of the self-diffusion coefficients of species, the solvent dielectric constant and the evolution of the surface tension with ion concentration are described.
