(Properties of molecular solids and fluids at high pressure and temperature: Progress report)

Technical Report · Wed Jan 01 00:00:00 EST 1986

OSTI ID:6938371

Etters, R D

The objective is to determine the equilibrium structures and orientations, lattice vibrational and librational mode frequencies, intramolecular vibron mode frequencies, sound velocities, equations of state, compressibilities, and structural and orientational phase transitions in molecular solids over a wide range of pressures and temperatures. In the high temperature fluid phase the equations of state, vibron frequencies, and melting transition, specific heats, compressibilities, second virial coefficients, viscosities and other transport properties, and the nature of orientational and magnetic correlations will be determined. The techniques used include several strategies to optimize multi-dimensional function as a means to determine equilibrium structures and orientations, self-consistent phonon lattice dynamics methods, constant pressure and constant volume Monte-Carlo strategies with continuously deformable boundary conditions, mean field approximations, and classical perturbation methods. Systems to be studied include H/sub 2/, N/sub 2/, O/sub 2/, CO, CO/sub 2/, F/sub 2/, N/sub 2/O, benzine, HCL, HBr, and Cl/sub 2/. 40 refs.

• Research Organization: Colorado State Univ., Fort Collins (USA). Dept. of Physics
• DOE Contract Number: FG02-86ER45238
• OSTI ID: 6938371
• Report Number(s): DOE/ER/45238-T1; ON: DE87004083
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
MOLECULAR CRYSTALS
EXPERIMENT PLANNING
RESEARCH PROGRAMS
CARBON MONOXIDE
LATTICE VIBRATIONS
NITROGEN
OXYGEN
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CRYSTALS
ELEMENTS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
PLANNING
656002* - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)