Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

Yujuan Zhang*, Cong Wang, Fawei Zheng, Ping Zhang

*此作品的通讯作者

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7 引用 (Scopus)

摘要

We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition, that ethane dissociates significantly into molecular and/or atomic hydrogen and some long alkane chains, has been systematically studied by analyzing the optical conductivity spectra, pair correlation functions, electronic density of states, and charge density distribution of fluid ethane.

源语言英语
文章编号061111
期刊Physical Review E
86
6
DOI
出版状态已出版 - 7 12月 2012
已对外发布

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