Snowflake model of water : a fast approach for calculation of structural properties of liquid water

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

We develop a statistical–mechanical model to calculate the structural properties of liquid water. The model is based on the generation of snowflake-like structures that serve as an approximation for the structure of liquid water. It is a two-dimensional model in which each water molecule has three interaction sites that can form three types of interactions, namely, hydrogen bonding, van der Waals contact, and no interaction. The structural model is based on the analytical water model─UD model used for the prediction of thermodynamic and dynamic properties; however, the UD model is not able to predict structural properties. Here, the UD model was adapted to match the properties of the rose water model used in the simulations. The thermodynamic and dynamic properties calculated with the adapted UD model and the simulations of the rose model are in good agreement. The new snowflake model was used to calculate the structural properties of water. With this model, we calculated the radial and angular distribution functions of the water molecules and compared them with the functions from the simulations of the rose water model. The snowflake model was very successful in reproducing the functions calculated from the simulations. In addition, the spatial distribution functions were calculated with the snowflake model. Altogether, the UD model and the snowflake model allow us to calculate the thermodynamic, dynamic, and structural properties of liquid water with comparable accuracy to the simulations, but only for a fraction of the calculation time.

• Language: English
• Keywords: liquid water, structural properties, model of water, molecular interactions, molecular modeling, molecules, peptides and proteins, thermodynamic modeling
• 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: 2025
• Number of pages: Str. 6337-6351
• Numbering: Vol. 21, iss. 13
• PID: 20.500.12556/RUL-171263
• UDC: 544.27
• ISSN on article: 1549-9618
• DOI: 10.1021/acs.jctc.5c00158
• COBISS.SI-ID: 235847939
• Publication date in RUL: 21.08.2025

Record is a part of a journal

• Title: Journal of chemical theory and computation
• Shortened title: J. chem. theory comput.
• Publisher: American Chemical Society
• ISSN: 1549-9618
• COBISS.SI-ID: 26256901

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: tekoča voda, strukturne lastnosti, model vode