(Properties of molecular solids and fluids at high pressure and temperature): Annual report
Equilibrium structures, orientations, and magnetic order, lattice librational and vibrational mode frequencies, intramolecular vibron mode frequencies, sound velocities, equations of state, compressibilities, thermal expansion coefficients, and phase transitions in molecular solids over a wide range of temperatures and were pressures were determined. Except for structures and orientations, which are not static, similar properties were calculated in the fluid, in addition to virial coefficients, viscosities, specific heats, and dyamic correlations of positions, orientation, and local magnetic order. Techniques used include several strategies to optimize multi-dimensional functions as a means to determine structures and orientations, as does constant pressure and constant volume. Monte Carlo methods which also yields thermodynamic quantities and is a powerful method for characterizing phase transitions. Lattice dynamics, mean field methods, and classical perturbation theory are some of the analytic tools we use to determine dynamical features. Systems studied include H/sub 2/, N/sub 2/, O/sub 2/, CO, CO/sub 2/, F/sub 2/, I/sub 2/, N/sub 2/O, Cl/sub 2/, Br/sub 2/, HCl, HBr, and HI. 30 refs.
- Research Organization:
- Colorado State Univ., Fort Collins (USA). Dept. of Physics
- DOE Contract Number:
- FG02-86ER45238
- OSTI ID:
- 5682510
- Report Number(s):
- DOE/ER/45238-T2; ON: DE88004195
- Resource Relation:
- Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
FLUIDS
PHASE TRANSFORMATIONS
THERMODYNAMIC PROPERTIES
SOLIDS
CHEMICAL BONDS
CORRELATIONS
EQUATIONS OF STATE
LATTICE PARAMETERS
MOLECULAR STRUCTURE
MONTE CARLO METHOD
OSCILLATION MODES
PERTURBATION THEORY
PRESSURE EFFECTS
PROGRESS REPORT
SPECIFIC HEAT
TEMPERATURE EFFECTS
THERMAL EXPANSION
VISCOSITY
DOCUMENT TYPES
EQUATIONS
EXPANSION
PHYSICAL PROPERTIES
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