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Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
ID Hubman, Anže (Author), ID Urbič, Tomaž (Author)

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Abstract
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 This link opens in a new window
UDC:544.272
ISSN on article:0892-7022
DOI:10.1080/08927022.2022.2096219 This link opens in a new window
COBISS.SI-ID:114699011 This link opens in a new window
Publication date in RUL:19.08.2022
Views:481
Downloads:79
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Record is a part of a journal

Title:Molecular simulation
Shortened title:Mol. simul.
Publisher:Taylor & Francis
ISSN:0892-7022
COBISS.SI-ID:545306 This link opens in a new window

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

Projects

Funder:ARRS - Slovenian Research Agency
Project number:P1-0201
Name:Fizikalna kemija

Funder:ARRS - Slovenian Research Agency
Project number:J7-1816
Name:Krožna sinteza trajnostnih (bio)kemijskih procesov na osnovi obnovljivih virov

Funder:ARRS - Slovenian Research Agency
Project number:J1-1708
Name:Raziskave agregacije proteinov v vodnih raztopinah soli in drugih topnih dodatkov

Funder:ARRS - Slovenian Research Agency
Project number:N1-0186
Name:Metalcarborani kot edinstveno izhodišče za pripravo funkcionalnih nanostrukturiranih in polimernih materialov

Funder:ARRS - Slovenian Research Agency
Project number:N2-0067
Name:Večstopenjska sinteza z MIO-encimi v kontinuirnem mikroreaktorskem sistemu

Funder:NIH - National Institutes of Health
Funding programme:RM1
Project number:RM1GM135136

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