Molecular interactions in dilute supercritical mixtures: Molecular dynamics investigation

Technical Report · Tue Jan 01 04:00:00 EST 1991

DOI:https://doi.org/10.2172/5093976· OSTI ID:5093976

Debenedetti, P G

We performed a series of molecular dynamics simulations aimed at investigating the nature of the microstructure around solute molecules in a supercritical solvent, in the limit of infinite dilution (no solute-solute interactions). The choice of model system (pyrene in supercritical carbon dioxide) and state conditions (5--20 moles/liter; 37{degrees}C and 75{degrees}C) was done so as to match corresponding fluorescence experiments performed at Georgia Tech. 18 refs., 3 figs.

• Research Organization: Princeton Univ., NJ (United States). Dept. of Chemical Engineering
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-87ER13714
• OSTI ID: 5093976
• Report Number(s): DOE/ER/13714-4; ON: DE92001858
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AROMATICS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
COMPUTERIZED SIMULATION
CONDENSED AROMATICS
DOCUMENT TYPES
HYDROCARBONS
INTERMOLECULAR FORCES
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PROGRESS REPORT
PYRENE
SIMULATION
SUPERCRITICAL STATE
TEMPERATURE DEPENDENCE