Molecular interactions in dilute supercritical mixtures: Molecular dynamics investigation. Progress report, July 31, 1990--July 31, 1991.

摘要

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.