Structural investigation and shock Hugoniot calculations of methane under high temperatures and pressures

The behavior of methane under pressures and temperatures spanning 0.02-7.75 Mbar and 300-30,000 K was studied using density functional molecular dynamics. The structural properties of fluid and crystalline methane were analyzed with simulations at various (P,T) conditions. These simulations were also used to calculate the shock Hugoniot curves of methane for a range of initial densities between 0.4-0.57 g/cc. These curves allow us to make predictions of state and phase that correspond to future methane shock experiments.