Prediction of Thermodynamic Properties of Coal Derivatives. Progress Report, September 1, 1983-August 31, 1984

摘要

This report discusses theoretical and experimental work aimed at elucidating the effects of molecular structure and intermolecular forces on macroscopic thermodynamic properties. Theoretically, we have learned how to treat various molecular interactions so that quantitative predictions can be made for a variety of complex molecules and mixtures. These include Lennard-Jones interactions for non-polar molecules, anisotropic interactions for dipolar and quadrupolar molecules, and association effects (such as hydrogen bonding). In addition, a simplified version of the theory was developed which can be compared easily with other commonly used equations (namely, Peng-Robinson, Redlich-Kwong or van der Waals). The experimental portion of this program involves precise measurements of phase behavior for binary and ternary mixtures involving quadrupolar molecules. Experiments were conducted to determine the enhancement of solubility for 1-methyl naphthalene in super-critical carbon dioxide when toluene is added in small amounts. A new experimental apparatus is being built to study the vapor-liquid equilibria up to 4000 psia. 32 references, 13 figures, 5 tables. (ERA citation 09:025237)