The rose model of water : linking theory and simulation

Ogrin, Peter (avtor), Urbič, Tomaž (avtor)

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.

• Jezik: Angleški jezik
• Ključne besede: water model, thermodynamics, phase diagram
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2026
• Št. strani: 32 str.
• Številčenje: Vol. 28, iss. 6, art. 682
• PID: 20.500.12556/RUL-186945
• UDK: 544.344.015.3
• ISSN pri članku: 1099-4300
• DOI: 10.3390/e28060682
• COBISS.SI-ID: 282076163
• Datum objave v RUL: 07.09.2026

Gradivo je del revije

• Naslov: Entropy
• Skrajšan naslov: Entropy
• Založnik: MDPI
• ISSN: 1099-4300
• COBISS.SI-ID: 515806233

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: model vode, termodinamika, fazni diagram