Simple Molecular Systems at Very High Pressures: computer simulation studies

Abstract

We discuss the application of ab initio molecular dynamics simulations results to a variety of simple molecular systems under pressure. In particular we consider the polymerization and subsequent amorphization of C₂H₂ crystals upon compression up to 50 GPa, the determination of the ground state structure of the broken symmetry phase of H₂ in the pressure range 100-150 GPa, the fate of methane and ammonia along the isentrope of the middle ice layers of Neptune. We also discuss preliminary applications to O₂ and CO.