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We have performed first-principles molecular-dynamics simulations based ondensity-functional theory to study the thermophysical properties of ethaneunder extreme conditions. We present new results for the equation of state offluid ethane in the warm dense region. The optical conductivity is calculatedvia the Kubo-Greenwood formula from which the dc conductivity and opticalreflectivity are derived. The close correlation between the nonmetal-metaltransition of ethane and its decomposition, that ethane dissociatessignificantly into molecular and/or atomic hydrogen and some long alkanechains, has been systematically studied by analyzing the optical conductivityspectra, pair correlation functions, electronic density of states and chargedensity distribution of fluid ethane.

Quantum molecular dynamics simulations of thermophysical properties of fluid ethane