20.500.12556/RUL-141217 Two-dimensional core-softened model with water like properties solvation of non-polar solute Monte Carlo simulations and integral equation theory were used to study the thermodynamics and structure of mixture of particles interacting through the smooth version of Stell–Hemmer interaction and non-polar particles interacting through Lennard–Jones interaction in two dimensions. The theoretical results are tested against the Monte Carlo computer simulations. Very good agreement between the integral equation theory results and exact computer simulations is obtained. We showed that some versions of the integral equation theory completely fail to predict structure of such system at some state points so caution has to be taken when applying them but in comparison with results for pure component results are better. We also checked how position of critical point changes with content of non-polar particles. Monte Carlo simulations core-softened model critical point Monte Carlo simulacije raztopine 2D-modeli true false true Angleški jezik Slovenski jezik Članek v reviji 2022-09-26 08:02:54 2022-09-26 08:02:54 2022-09-28 03:14:43 0000-00-00 00:00:00 2021 0 0 Str. 973-981 iss. 12 Vol. 47 2021 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.272 0892-7022 10.1080/08927022.2021.1932876 65689603 Two_dimensional_core_softened_model_with_water_like_properties_solvation_of_non_polar_solute.pdf Two_dimensional_core_softened_model_with_water_like_properties_solvation_of_non_polar_solute.pdf 1 16FB0E3327B6E777F97C81F3186B6F49 341e2ed94223a9a572db962b5edd70729a67dbbe365b912bf2f0766d311a51cc bce375ed-3d61-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=162160 https://www.tandfonline.com/doi/full/10.1080/08927022.2021.1932876 1 dd48b320-3d60-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=162158 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0