IFP Energies Nouvelles, 1-4 Avenue de Bois Préau, 92852 Rueil-Malmaison, France.
Phys Chem Chem Phys. 2013 Jul 28;15(28):11679-90. doi: 10.1039/c3cp50904d.
Molecular simulations using Drude oscillator polarizable and nonpolarizable models for water and ions are carried out to predict the dependence of the surface tension on salt concentration. The polarizable water and ion models are based only on the classical Drude oscillators. The temperature dependence of the surface tension of water is examined for different water models. The dependence of salt densities on salt concentration is investigated through the nonpolarizable and Drude oscillator polarizable models. Finally, the reproduction of the surface tension of salt solution over a large range of concentrations is analyzed through a number of combinations between ions and water force fields. The structure of the interface is then discussed as a function of polarization effects. We establish here the inability of the Drude oscillator polarizable force fields to reproduce the salt concentration dependence of surface tension of NaCl aqueous solutions.
采用德鲁德振子极化和非极化模型对水和离子进行分子模拟，以预测表面张力对盐浓度的依赖性。极化水和离子模型仅基于经典的德鲁德振子。研究了不同水模型下水的表面张力随温度的变化。通过非极化和德鲁德振子极化模型研究了盐密度对盐浓度的依赖性。最后，通过离子和水分子力场的多种组合分析了盐溶液在较大浓度范围内表面张力的再现性。然后，根据极化效应讨论了界面的结构。我们在这里证明，德鲁德振子极化力场无法再现 NaCl 水溶液表面张力对盐浓度的依赖性。
