Two-dimensional hard dumbbells. II. Pressure in terms of free volumes and surfaces

Autor:	Shawn C. Gay, James C. Rainwater, Paul D. Beale
Rok vydání:	2000
Předmět:	Surface (mathematics) Linear relationship Volume (thermodynamics) Chemistry Compressibility General Physics and Astronomy Molecule Thermodynamics Statistical mechanics Mechanics Physical and Theoretical Chemistry Homonuclear molecule Statistical geometry
Zdroj:	The Journal of Chemical Physics. 112:9849-9859
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.481623
Popis:	For systems of fused-hard-sphere molecules, we relate cavity distributions to free-volume distributions and derive new statistical geometry relations between thermodynamic and cavity properties. From these results, we formulate two different approaches for calculating the pressure of systems of two-dimensional homonuclear hard dumbbells in terms of the geometry of the free volume of a molecule observed over the course of a simulation. We find a simple linear relationship to exist between the compressibility and the average of the ratio of the surface area and volume of the angle-averaged free volumes of the dumbbells. We find excellent agreement between the pressure as calculated via both approaches and the pressure as calculated from simulations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b34798dcad0877ae4f18d70cb41b6227 https://doi.org/10.1063/1.481623 Zobrazit plný text záznamu