The rose model of water : linking theory and simulation

Ogrin, Peter (author), Urbič, Tomaž (author)

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.

• Language: English
• Keywords: water model, thermodynamics, phase diagram
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2026
• Number of pages: 32 str.
• Numbering: Vol. 28, iss. 6, art. 682
• PID: 20.500.12556/RUL-186945
• UDC: 544.344.015.3
• ISSN on article: 1099-4300
• DOI: 10.3390/e28060682
• COBISS.SI-ID: 282076163
• Publication date in RUL: 07.09.2026

Record is a part of a journal

• Title: Entropy
• Shortened title: Entropy
• Publisher: MDPI
• ISSN: 1099-4300
• COBISS.SI-ID: 515806233

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: model vode, termodinamika, fazni diagram