Author:

Keywords:

Science & Technology, Physical Sciences, Chemistry, Physical, Chemistry, AIR/WATER INTERFACE, LIQUID INTERFACES, CHEMICAL-REACTIONS, SURFACE-TENSION, WATER, SPECTROSCOPY, VALIDATION, POTENTIALS, SOLVATION, REVEALS, Chemical Physics, 0306 Physical Chemistry (incl. Structural), 0904 Chemical Engineering, 0303 Macromolecular and Materials Chemistry

Abstract:

In addition to its scientific significance, the distribution of ions in the bulk and at aqueous interfaces is also very important for practical reasons. Providing a quantitative description of the ionic distribution, and describing interactions between ions in different environments, remains a challenge, and is the subject of current debate. In this study, we found that interionic potentials of mean force (PMFs) and interfacial properties are very sensitive to the ion-ion interaction potential models. Our study predicted a Sr(2+)--CI- PMF with no contact ion-pair state and a shallow solvent-separated ion-pair state. In addition, we were able to quantitatively capture the experimental X-ray reflectivity results of the aqueous salt interface of the Sr(2+)--Cl- ion-pair, and provided a detailed physical description of the interfacial structure for this system. We also predicted the Xray reflectivity results for SrBr2 and SrI2 systems.