Simple Molecular Systems at Very High Pressures : computer simulation studies
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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 C<SUB>2</SUB>H<SUB>2</SUB> crystals upon compression up to 50 GPa, the determination of the ground state structure of the broken symmetry phase of H<SUB>2</SUB> 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 O<SUB>2</SUB> and CO.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 7, 172-177, 1998
The Japan Society of High Pressure Science and Technology