Despite considerable efforts over more than two decades, our knowledge of the interactions in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important aqueous solutions, NaCl(aq), escapes this assertion. A requisite for the development of a force field for any water solution is the availability of a good model for water. Despite the fact that TIP4P/2005 seems to fulfill the requirement, little work has been devoted to build a force field based on TIP4P/2005. In this work, we try to fill this gap for NaCl(aq). After unsuccessful attempts to produce accurate predictions for a wide range of properties using unity ionic charges, we decided to follow recent suggestions indicating that the charges should be scaled in the ionic solution. In this way, we have been able to develop a satisfactory non-polarizable force field for NaCl(aq). We evaluate a number of thermodynamic properties of the solution (equation of state, maximum in density, enthalpies of solution, activity coefficients, radial distribution functions, solubility, surface tension, diffusion coefficients, and viscosity). Overall the results for the solution are very good. An important achievement of our model is that it also accounts for the dynamical properties of the solution, a test for which the force fields so far proposed failed. The same is true for the solubility and for the maximum in density where the model describes the experimental results almost quantitatively. The price to pay is that the model is not so good at describing NaCl in the solid phase, although the results for several properties (density and melting temperature) are still acceptable. We conclude that the scaling of the charges improves the overall description of NaCl aqueous solutions when the polarization is not included.

中文翻译：

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基于TIP4P / 2005水模型的氯化钠溶液的潜在模型

尽管在过去的二十多年中付出了巨大的努力，但我们对电解质溶液中相互作用的认识仍不令人满意。即使是最简单和重要的水溶液之一，NaCl（aq），也无法幸免。开发任何水溶液的力场的必要条件是有一个良好的水模型。尽管事实上TIP4P / 2005似乎可以满足要求，但很少有人致力于建立基于TIP4P / 2005的力场。在这项工作中，我们尝试填补NaCl（aq）的空白。在尝试使用统一离子电荷对各种性能产生准确的预测失败之后，我们决定遵循最近的建议，这些电荷指示应在离子溶液中按比例缩放电荷。通过这种方式，我们已经能够开发出令人满意的NaCl（aq）不可极化力场。我们评估了溶液的许多热力学性质（状态方程，密度的最大值，溶液的焓，活度系数，径向分布函数，溶解度，表面张力，扩散系数和粘度）。总体而言，该解决方案的结果非常好。我们的模型的一个重要成就是，它也考虑了解决方案的动力学特性，到目前为止，所提出的力场测试都失败了。对于溶解度和最大密度也是如此，其中模型几乎定量地描述了实验结果。需要付出的代价是该模型不能很好地描述固相中的NaCl，尽管几种性能（密度和熔化温度）的结果仍然可以接受。我们得出的结论是，当不包括极化时，电荷的缩放可改善NaCl水溶液的整体描述。