Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid

Autor:	Anže Hubman, Tomaz Urbic
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	RISM integral equation theory General Chemical Engineering bezene like fluidi General Chemistry računalniške simulacije Condensed Matter Physics udc:544.272 Modeling and Simulation General Materials Science termodinamika strukturne lastnosti Information Systems
Zdroj:	Molecular simulation, vol. 48, no. 16, 2022.
ISSN:	0892-7022
Popis:	The thermodynamic and structural properties of the 2D hexagonal soft-sites fluid are examined by integral equation theory benchmarked against extensive Monte Carlo simulations. Hexamers are built of six equal Lennard-Jones segments. Site-site integral equation theory is used to compute site–site correlation functions, excess internal energies and isotherms over a wide range of conditions and compared with results obtained from Monte Carlo simulations. Various approaches for computing the pressure are discussed as well. Satisfactory qualitative agreement between theory and simulations is found with details depending on the applied closure relation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c8b960b5c2bb261731e1711017545f5 https://hdl.handle.net/20.500.12556/RUL-138813 Zobrazit plný text záznamu