期刊
JOURNAL OF CHEMICAL PHYSICS
卷 128, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2839881
关键词
-
资金
- EPSRC [EP/D034841/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/D034841/1] Funding Source: researchfish
The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously. (C) 2008 American Institute of Physics.
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