20.500.12556/RUL-186945 The rose model of water linking theory and simulation Water plays a fundamental role in countless natural and technological systems, where its unique properties are connected with those of the surrounding environment. The water’s anomalous behaviors arise from the directional nature of hydrogen bonding between molecules. To understand these anomalies, numerous molecular models have been developed, ranging from detailed atomistic descriptions to coarse-grained, conceptually simple representations. Among the latter, the two-dimensional Rose model offers a minimal yet physically meaningful framework that reproduces key thermodynamic and structural anomalies of real water while remaining analytically tractable. In this work, we present a comprehensive review and comparison of results obtained for the Rose water model using Monte Carlo and molecular dynamics simulations, thermodynamic perturbation theory, integral equation theory (both orientation-averaged and orientation-dependent), and an analytical model. The study encompasses the thermodynamic and structural properties of pure Rose water and of systems containing nonpolar solutes. Moreover, the anomalous regions and phase behavior of the model are systematically explored. The combined results demonstrate that the Rose model successfully captures the essential physics of water’s anomalies within a simple and computationally efficient framework, providing a valuable bridge between theory and simulation. water model thermodynamics phase diagram model vode termodinamika fazni diagram true false true Angleški jezik Slovenski jezik Članek v reviji 2026-09-07 13:46:54 2026-09-07 13:46:55 2026-09-08 04:19:43 0000-00-00 00:00:00 2026 0 0 32 str. iss. 6, art. 682 Vol. 28 Jun. 2026 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.344.015.3 1099-4300 10.3390/e28060682 282076163 RAZ_Ogrin_Peter_2026.pdf RAZ_Ogrin_Peter_2026.pdf 1 A6228BF92B5E30882F0B671B4CF900C0 7fd22a64cd7437078f20d2a3a93746415b9a895f207f22c23e9909d84bba5b77 574ea0c2-aab2-11f1-8bc5-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=246347 https://www.mdpi.com/1099-4300/28/6/682 1 d03be5a9-aab1-11f1-8bc5-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=246346 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0