Statistical Mechanical and Experimental Studies of Thermodynamic Behaviour of Aromatic Hydrocarbons.

Statistical mechanical studies of aromatic hydrocarbon liquids have been conducted. Aromatic rings are modeled as oblate ellipsoids interacting with a modified gaussian overlap potential. This approach has been tested by molecular dynamics simulations and shown to work well for benzene and naphthalene. Addition of quadrupolar interactions further improves the results. More molecular dynamics simulation data for the gaussian overlap potential, the modified gaussian overlap potential, and a dumbell of the modified gaussian overlap potential have also been generated, to test an existing non-spherical based perturbation theory (Fischer\u27s theory) and a newly introduced sphericalized potential method. Both approximations work qualitatively well for the gaussian overlap potential, work quantitatively as well for the modified gaussian overlap potential, and work only qualitatively in preliminary tests for the dumbell of the modified gaussian overlap potentials. In the experimental program, a C-80 Setaram Calorimeter has been used to measure the heats of fusion and solid and liquid heat capacities of a number of aromatic hydrocarbons, and to construct solid-liquid phase diagrams of three binary systems of aromatic hydrocarbons (fluorene-dibenzofuran, dibenzothiophene-dibenzofuran, and fluorene-dibenzothiophene)