期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3289722
关键词
argon; Lennard-Jones potential; liquid structure; liquid theory; organic compounds; oxygen; potential energy functions
资金
- NSF [0120978, 0328162, 0625421, 0810294, 0852657, 0915718]
- Direct For Computer & Info Scie & Enginr
- Division of Computing and Communication Foundations [0915718, 0810294] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0625421] Funding Source: National Science Foundation
In this paper, we develop a transferable coarse-grained interatomic potential to study the structure of simple (spherical and nonpolar) Lennard-Jones (LJ) fluids confined at supercritical temperatures. The potential is used in empirical potential based quasicontinuum theory, [A. V. Raghunathan , J. Chem. Phys. 127, 174701 (2007)] to study the structure of three simple LJ fluids (oxygen, methane, and argon) confined in slitlike geometries. The results obtained using the coarse-grained interatomic potential are found to be in good agreement with those predicted by equilibrium molecular dynamics simulations.
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