Structure and thermodynamics of a 2D Lennard-Jones hexagonal fluid
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.
2022
2022-08-19 09:46:10
1033
RISM, integral equation theory, bezene like
fluidi, strukturne lastnosti, termodinamika, računalniške simulacije
dk_c
Anže
Hubman
70
Tomaž
Urbič
70
UDK
4
544.272
ISSN pri članku
9
0892-7022
DOI
15
10.1080/08927022.2022.2096219
COBISS_ID
3
114699011
Structure_and_thermodynamics_of_a_2D_Lennard_Jones_hexagonal_fluid.pdf
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2022-08-19 09:46:13