Thermodynamic properties by non-calorimetric methods. Final report | Zendy

W.V. Steele | Zendy; Robert D. Chirico | Zendy; W.B. Collier | Zendy; M.M. Strube | Zendy; T. D. Klots | Zendy

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Thermodynamic properties by non-calorimetric methods. Final report

Author(s) -

W.V. Steele,

Robert D. Chirico,

W.B. Collier,

M.M. Strube,

T. D. Klots

Publication year - 1992

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/674649

Subject(s) - phenanthrene , pyrene , naphthalene , biphenyl , chemistry , anthracene , heteroatom , computational chemistry , thermodynamics , organic chemistry , physics , ring (chemistry)

This research program provided a valuable complement to the experimental programs currently in progress at NIPER for the Advanced Research and Technology Development (AR and TD) and Advanced Exploration and Process Technology (AEPT) divisions of the Department of Energy. These experimental programs are focused on the calorimetric determination of thermodynamic properties of key polynuclear heteroatom-containing aromatic molecules. The project for the Office of Energy Research focused on the non-calorimetric determination of thermodynamic properties through the extension of existing correlation methodologies and through molecular spectroscopy with statistical mechanics. The paper discusses the following studies: Group-contribution approach for polycyclic aromatic hydrocarbons (naphthalene, phenanthrene, anthracene, pyrene, 3-methylphenanthrene, benzoquinolines, biphenyl/hydrogen system); Group-contribution approach for key monocyclic organic compounds; Molecular spectroscopy and statistical mechanics; and Thermophysical property correlations

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