期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 39, 页码 15412-15418出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp8037126
关键词
-
资金
- University of California LLNL [W-7405-Eng-48]
- National Science Foundation [CBET-0553911, CBET-0756641, EMSI (ITR-0428774]
- DOE Computational Science Graduate
- 3M Foundation Fellowships
- U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences
This research addresses a comprehensive particle-based simulation study of the structural, dynamic, and electronic properties of the liquid-vapor interface of methanol utilizing both ab initio (based on density functional theory) and empirical (fixed charge) models. Numerous properties such as interfacial width, hydrogen bond populations, dipole moments, and correlation times are characterized with identical schemes to draw useful conclusions on the strengths and weakness of the proposed models for the interface of neat methanol. Our findings indicate that all models considered in this study yield similar results for the radial distribution functions, hydrogen bond populations, and orientational relaxation times. Significant differences in the models appear when examining both the dipole moments and surface relaxation near the liquid-vapor interface. Here, the density functional theory interaction potential predicts a significant decrease in the molecular dipole moment and slight expansion in the oxygen-oxygen distance as the interface is approached.
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