期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 111, 期 19, 页码 6920-6926出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0666380
关键词
-
This study uses molecular dynamics simulations performed in a parallel computing environment to investigate the adsorption of water molecules on the surface of anatase and rutile nanoparticles ranging from 2.5 to 4 nm at room temperature and at hydrothermal conditions. Phase enhancement occurs when these nanoparticles are immersed in water and the coverage per unit area of the nanoparticles increases with increase in size. The residence time of water molecules at the nanoparticle surface is similar to 5-6 times longer at room temperature than that under hydrothermal conditions. Examining the oxygen and hydrogen atom distribution from the nanoparticle surfaces, it is found that there are two hydration layers around all the nanoparticles under consideration at all conditions. In the first hydration layer, water molecules have two different simultaneously existing orientational preferences depending on their local environment.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据