期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3609769
关键词
crystal structure; intramolecular forces; molecular configurations; organic compounds; stochastic processes
资金
- Army Research Office [W911NF-09-1-0330]
The cyclotrimethylene trinitramine (RDX) molecule has four conformations denoted as Caaa, Caae, Caee, and Ceee, of which Caae is the conformer stabilized at room temperature in the alpha-RDX crystal subjected to atmospheric pressure. The barriers for transition between these conformers are evaluated using a molecular model both in vacuum and in the crystal. Apart from Caae, the only conformer stabilized in alpha-RDX is Caee and this occurs when the crystal is strained. The concentration of Caee depends on strain and temperature. The conformers interact elastically and electrostatically, which leads to their spatial clustering. Furthermore, the transition between Caae and Caee is a stochastic process characterized by temporal correlations. This is an effect of the field-mediated spatial interaction of conformers. It is observed that fluctuations in the intra-molecular effective temperature correlate with conformation transitions. The effect is quantified for both Caae-Caee and Caee-Caae transitions. (C) 2011 American Institute of Physics. [doi:10.1063/1.3609769]
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