DENSITY-FUNCTIONAL MOLECULAR DYNAMICS SIMULATIONS OF SHOCKED MOLECULAR LIQUIDS
- Joel D.
- Stephane
- Lee A.
Molecular dynamics (MD) simulations have been performed for highly compressed fluid deuterium, nitrogen, and oxygen, in the density and temperature regime of shock-compression experiments, using density functional (DF) electronic structure techniques to describe the interatomic forces. The Hugoniots derived from the calculated equation-of-state for deuterium does not exhibit the large compression predicted by the recently reported laser-driven experiments. However, the Hugoniot derived for nitrogen and oxygen agree well with explosively-driven and gas-gun experiments. The nature of the fluid along the Hugoniot, as calculated with DF-MD, has been analyzed. All three species (D2, N2, amd 02) undergo a continuous transition from a molecular to a partially dissociated fluid containing a mixture of atoms and molecules.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 975580
- Report Number(s):
- LA-UR-01-3418; TRN: US201018%%768
- Resource Relation:
- Journal Volume: 620; Conference: "Submitted to: Conference on Shock Compression of Condensed Matter, June 24-29, 2001, Atlanta, GA."
- Country of Publication:
- United States
- Language:
- English
Similar Records
High Pressure Materials Research: Novel Extended Phases of Molecular Triatomics
Molecular dissociation and shock-induced cooling in fluid nitrogen at high densities and temperatures