20.500.12556/RUL-142793 Liquid-vapour coexistence line and percolation line of rose water model Monte Carlo simulations and Wertheim’s thermodynamic perturbation theory (TPT) are used to predict the phase diagram and percolation curve for the simple two-dimensional rose model of water. In the rose model of water, the water molecules are modelled as two-dimensional Lennard-Jones disks, with additional rose potentials for orientation dependent pairwise interactions that mimic formation of hydrogen bonds. Modifying both the shape and range of a 3-petal rose function, it was constructed an efficient and dynamical mimic of the 2D Mercedes Benz (MB) water model and experimental water. The liquid part of the phase space is explored using grand canonical Monte Carlo simulations and two versions of Wertheim’s TPT for associative fluids. We find that the theory reproduces well the physical properties of hot water but is less successful at capturing the more structured hydrogen bonding that occurs in cold water. In addition to reporting the phase diagram and percolation curve of the model, it is shown that the improved TPT predicts the phase diagram rather well, while the standard one predicts a phase transition at lower temperatures. For the percolation line, both versions have problems predicting the correct position of the line at high temperatures. integral equation percolation critical point voda modeli vode integralna enačba simulacije true false true Angleški jezik Slovenski jezik Članek v reviji 2022-11-25 14:13:26 2022-11-25 14:13:27 2023-01-20 03:37:34 0000-00-00 00:00:00 2022 0 0 12 str. pt. B, art. 120531 Vol. 367 1 Dec. 2022 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.27 0167-7322 10.1016/j.molliq.2022.120531 124673539 1-s2.0-S0167732222020700-main.pdf 1-s2.0-S0167732222020700-main.pdf 1 03A1367DE00767C4D10D10E6D13A11B9 d8a4d485c737a226572bfe514f03d676d78bca8bcc97e94d4acc37f733c88bf0 b7303fe7-6cc3-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=164284 https://www.sciencedirect.com/science/article/abs/pii/S0167732222020700 1 d0bce634-6cc2-11ed-9c94-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=164283 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0