20.500.12556/RUL-148237 Hierarchy of anomalies in the simple rose model of water The density, diffusion, and structural anomalies of the simple two-dimensional model of water were determined by Monte Carlo simulations. The rose model was used which is a very simple model for explaining the origin of water properties. Rose water molecules are modelled as two-dimensional Lennard-Jones disks with rose potentials for orientation dependent pairwise interactions mimicking formations of hydrogen bonds. The model can be seen also as a variance of silica-like models. Two parameters of potential in this work were selected in a way that (1) the model exhibits similar properties to Mercedes-Benz (MB) water model; and (2) that the model has real-like properties of water. Beside the known thermodynamic anomaly for the model we also found diffusion and structural anomalies. The orientational order parameters were calculated and maximum encountered for three and six-fold symmetry. For the MB parametrization, the anomalies occur in hierarchy order, which is a slight variation of the hierarchy order in real water. The diffusion anomaly region is the innermost in the hierarchy while for water it is the density anomaly region. In case of real water parametrization the most inner is the structural anomaly. water models of water anomalies Monte Carlo simulations voda modeli vode anomalije Monte Carlo simulacije true false true Angleški jezik Slovenski jezik Članek v reviji 2023-08-04 09:33:38 2023-08-04 09:33:39 2023-08-31 12:46:13 0000-00-00 00:00:00 2023 0 0 9 str. Vol. 384, art. 122274 15 Aug. 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.272 0167-7322 10.1016/j.molliq.2023.122274 155778307 1-s2.0-S0167732223010772-main.pdf 1-s2.0-S0167732223010772-main.pdf 1 F309E67211F8EB1650A6E878AA14B991 63ac723ee793c435dfaf060dc5b2363b237320b8e9b484db4b17bbe009596eac 953d374b-329a-11ee-aeaf-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=172288 https://www.sciencedirect.com/science/article/pii/S0167732223010772 1 3b954a91-3299-11ee-aeaf-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=172287 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0