20.500.12556/RUL-138813 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. RISM integral equation theory bezene like fluidi strukturne lastnosti termodinamika računalniške simulacije true false true Angleški jezik Slovenski jezik Članek v reviji 2022-08-19 09:46:10 2022-08-19 09:46:11 2023-01-10 03:29:51 0000-00-00 00:00:00 2022 0 0 Str. 1435–1444 no. 16 Vol. 48 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.272 0892-7022 10.1080/08927022.2022.2096219 114699011 Structure_and_thermodynamics_of_a_2D_Lennard_Jones_hexagonal_fluid.pdf Structure_and_thermodynamics_of_a_2D_Lennard_Jones_hexagonal_fluid.pdf 1 3DD181A7C1199F43B1CB062540A051D4 0085c0ed2acfcf01ef9e852a98f7829e88cbbe306677249b614b836748c33e29 a3f60c32-902a-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=165582 https://www.tandfonline.com/doi/full/10.1080/08927022.2022.2096219 1 fc9d337d-1f92-11ed-92af-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=159271 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0