Quantum molecular dynamics simulations of thermophysical properties of fluid ethane.
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.
LCP, Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088, People's Republic of China.
Yujuan
Y
Zhang
Cong
C
Wang
Fawei
F
Zheng
Ping
P
Zhang