Statistical mechanical and experimental studies of thermodynamic behavior of aromatic hydrocarbons

Miscellaneous · Fri Jan 01 00:00:00 EST 1988

OSTI ID:6825218

Sediawan, W B

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's theory) and a newly introduced sphericalized potential method. Both approximation work quantitatively well for the gaussian overlap potential, work quantitatively as well for the modified gaussian overlap potential, and work only qualitatively in preliminary test 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 the construct solid-liquid phase diagrams of three binary systems of aromatic hydrocarbons (fluorene-dibenzofuran, dibenzothiophene-dibenzofuran, and fluorene-dibenzothiophene).

• Research Organization: Louisiana State Univ. and Agricultural and Mechanical Coll., Baton Rouge, LA (USA)
• OSTI ID: 6825218
• Resource Relation: Other Information: Thesis (Ph. D.)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AROMATICS
THERMODYNAMIC PROPERTIES
HYDROCARBONS
BENZENE
BENZOFURANS
BINARY MIXTURES
CALORIMETRY
FLUORENE
FUSION HEAT
MATHEMATICAL MODELS
MECHANICS
NAPHTHALENE
PHASE DIAGRAMS
POLYCYCLIC SULFUR HETEROCYCLES
SPECIFIC HEAT
STATISTICS
CONDENSED AROMATICS
DIAGRAMS
DISPERSIONS
ENTHALPY
FURANS
HETEROCYCLIC COMPOUNDS
MATHEMATICS
MIXTURES
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
TRANSITION HEAT
400201* - Chemical & Physicochemical Properties