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

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

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.

• Jezik: Angleški jezik
• Ključne besede: liquid water, structural properties, model of water, molecular interactions, molecular modeling, molecules, peptides and proteins, thermodynamic modeling
• 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: 2025
• Št. strani: Str. 6337-6351
• Številčenje: Vol. 21, iss. 13
• PID: 20.500.12556/RUL-171263
• UDK: 544.27
• ISSN pri članku: 1549-9618
• DOI: 10.1021/acs.jctc.5c00158
• COBISS.SI-ID: 235847939
• Datum objave v RUL: 21.08.2025

Gradivo je del revije

• Naslov: Journal of chemical theory and computation
• Skrajšan naslov: J. chem. theory comput.
• Založnik: American Chemical Society
• ISSN: 1549-9618
• COBISS.SI-ID: 26256901

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: tekoča voda, strukturne lastnosti, model vode