Ab initio simulations of hot dense methane during shock experiments

Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75 000 K for initial densities ranging from 0.35 to 0.70 g cm(-3). At 4000 K, we observe the transformation into a metallic, polymeric state consisting of long hydrocarbon chains. These chains persist when the sample is quenched to 300 K, leading to an increase in shock compression. At 6000 K, the sample transforms into a plasma composed of many, short-lived chemical species. We conclude by discussing implications for the interiors of Uranus and Neptune and analyzing the possibility of creating a superionic state of methane in high pressure experiments. DOI:10.1103/PhysRevB.86.224113