论文标题
直接计算在溶解度极限处的平面NaCl水溶液界面自由能
Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit
论文作者
论文摘要
咸水是地球上最丰富的电解质水混合物，但是，关于NaCl饱和溶液界面自由能的知之甚少。在这里，我们通过模具整合技术为几个NaCl晶体学平面提供了第一个直接估计，这是一种高效的计算方法，可评估具有各向异性晶体分辨率的界面自由能。利用JC-SPC/E模型，这是NaCl/水溶液最基准的力场之一，我们测量了四个不同平面的界面自由能，（100），（110），（111），（111）和（11-2），在正常条件下使用饱和溶液。我们发现不同晶体方向之间的高度各向异性范围为100至150 mj/m2，而不同平面的平均值为137（20）MJ/m2。共存界面自由能的这种值与成核研究先前的外推合吻合。我们的工作代表了离子晶体和水溶液之间界面自由能的计算计算的里程碑。
Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy. Here, we provide the first direct estimation of this magnitude for several NaCl crystallographic planes by means of the Mold Integration technique, a highly efficient computational method to evaluate interfacial free energies with anisotropic crystal resolution. Making use of the JC-SPC/E model, one of the most benchmarked force fields for NaCl/water solutions, we measure the interfacial free energy of four different planes, (100), (110), (111), and (11-2) with the saturated solution at normal conditions. We find high anisotropy between the different crystal orientations with values ranging from 100 to 150 mJ/m2 and the average value of the distinct planes being 137(20) mJ/m2. This value for the coexistence interfacial free energy is in reasonable agreement with previous extrapolations from nucleation studies. Our work represents a milestone in the computational calculation of interfacial free energies between ionic crystals and aqueous solutions.
