学术报告：Atomistic Processes at the Water/NaCl Interface: Adsorption, Dissolution and Nucleation
报告题目：Atomistic Processes at the Water/NaCl Interface: Adsorption, Dissolution and Nucleation
报 告 人：Yong Yang （National Institute for Materials Science, Japan）
报告时间：2013年1月7日上午10：00
报告地点：嘉定园区行政楼310室
报告简介：
We study the atomistic processes at the water/NaCl interface using first-principles calculations and molecular dynamics simulations. The adsorption geometries and energetics of water monomers, dimers and the overlayers with higher coverage are determined. The results account for the experimental findings on water adsorption on NaCl(001). When more and more water molecules present, the NaCl crystal starts to dissolve. We investigate the initial dissolution processes of a NaCl nanocrystal in liquid water. The dissolution is observed to begin with the corner site Cl- ions, with a most probable ionic sequence of Cl-, Na+, Cl-, Na+,… When the solution is saturated, the addition of more ions would lead to the inverse process: nucleation. We also study the nucleation process of NaCl at the water/NaCl interface, to find out the role of water molecules in the early stage of nucleation. A possible new mechanism for the nucleation at liquid/solid interface is suggested.
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