Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

被引：6

作者：

Zhang, Yujuan ^{[1
]}

Wang, Cong ^{[1
,2
]}

Zheng, Fawei ^{[1
]}

Zhang, Ping ^{[1
,2
]}

机构：

[1] Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China

[2] Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China

来源：

PHYSICAL REVIEW E | 2012年 / 86卷 / 06期

关键词：

CONDUCTIVITY; HYDROGEN; MODELS; URANUS; STATE;

D O I：

10.1103/PhysRevE.86.061111

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

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. DOI: 10.1103/PhysRevE.86.061111

引用

页数：6

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