Properties of molecular solids and fluids at high pressure and temperature. Final report, March 1, 1986--October 31, 1993

摘要

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. (ERA citation 19:031680)