publication . Other literature type . Preprint . Article . 2012

Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

Yujuan Zhang; Cong Wang; Fawei Zheng; Ping Zhang;
  • Published: 07 Dec 2012
  • Publisher: American Physical Society (APS)
Abstract
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 new 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 conductiv...
Subjects
arXiv: Physics::Chemical PhysicsAstrophysics::Earth and Planetary Astrophysics
free text keywords: Condensed Matter - Materials Science, Condensed Matter - Statistical Mechanics, Physics - Plasma Physics, Statistics and Probability, Statistical and Nonlinear Physics, Condensed Matter Physics, Quantum mechanics, Physics, Equation of state, Spectral line, Charge density, Physical chemistry, Thermodynamics, Decomposition, Quantum molecular dynamics, Hydrogen, chemistry.chemical_element, chemistry, Alkane, chemistry.chemical_classification, Optical conductivity
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publication . Other literature type . Preprint . Article . 2012

Quantum molecular dynamics simulations of thermophysical properties of fluid ethane

Yujuan Zhang; Cong Wang; Fawei Zheng; Ping Zhang;