Properties of molecular solids and fluids at high pressure and temperature. Final report, March 1, 1986--October 31, 1993
The main thrust of this work was directed to the task of determining the thermodynamic behavior of condensed solids and fluids containing simple molecules. Properties calculated include specific heats, equations of state, compressibilities, sound velocities, virial coefficients, viscosities, and thermal expansion. In addition, details of the structural, orientational, and magnetic phase transitions were determined. Dynamical quantities calculated include the lattice, libron, and vibron mode frequencies at various pressures and temperatures. Also, we developed new techniques required to meet our objectives. One was a method for accurately calculating the Gibbs free energy of various phases. Another is the multiple-histogram Monte Carlo which can dramatically reduce computing time and can provide a continuous map of thermodynamic averages over a range of some thermodynamical variable.
- Research Organization:
- Colorado State Univ., Fort Collins, CO (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG02-86ER45238
- OSTI ID:
- 10177355
- Report Number(s):
- DOE/ER/45238-7; ON: DE94017594; BR: KC0202030
- Resource Relation:
- Other Information: PBD: Jun 1994
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
SOLIDS
THERMODYNAMIC PROPERTIES
GASES
PROGRESS REPORT
MONTE CARLO METHOD
PRESSURE DEPENDENCE
TEMPERATURE DEPENDENCE
PHASE TRANSFORMATIONS
FREE ENTHALPY
HYDROGEN
FLUORINE
NITROGEN
CARBON DIOXIDE
NITROGEN OXIDES
OXYGEN
665000
661300
PHYSICS OF CONDENSED MATTER
OTHER ASPECTS OF PHYSICAL SCIENCE