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

Hubman, Anže (author), Urbič, Tomaž (author)

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.

• Language: English
• Keywords: RISM, integral equation theory, bezene like
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2022
• Number of pages: Str. 1435–1444
• Numbering: Vol. 48, no. 16
• PID: 20.500.12556/RUL-138813
• UDC: 544.272
• ISSN on article: 0892-7022
• DOI: 10.1080/08927022.2022.2096219
• COBISS.SI-ID: 114699011
• Publication date in RUL: 19.08.2022

Record is a part of a journal

• Title: Molecular simulation
• Shortened title: Mol. simul.
• Publisher: Taylor & Francis
• ISSN: 0892-7022
• COBISS.SI-ID: 545306

Licences

• License: CC BY-NC-ND 4.0, Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
• Link: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Description: The most restrictive Creative Commons license. This only allows people to download and share the work for no commercial gain and for no other purposes.

Secondary language

• Language: Slovenian
• Keywords: fluidi, strukturne lastnosti, termodinamika, računalniške simulacije