20.500.12556/RUL-171263 Snowflake model of water a fast approach for calculation of structural properties of liquid water 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. liquid water structural properties model of water molecular interactions molecular modeling molecules peptides and proteins thermodynamic modeling tekoča voda strukturne lastnosti model vode true false true Angleški jezik Slovenski jezik Članek v reviji 2025-08-21 12:28:16 2025-08-21 12:28:16 2025-12-06 04:45:12 0000-00-00 00:00:00 2025 0 0 Str. 6337-6351 iss. 13 Vol. 21 11 May 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.27 1549-9618 10.1021/acs.jctc.5c00158 235847939 snowflake-model-of-water-a-fast-approach-for-calculation-of-structural-properties-of-liquid-water.pdf snowflake-model-of-water-a-fast-approach-for-calculation-of-structural-properties-of-liquid-water.pdf 1 2754517BE4A66BE4E1B532A33C29BA41 2353e45fc25033880e3fb5cb1c7a1424d19714d10fce11a03a090d74ed95de00 4d101046-d1ba-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=223052 https://pubs.acs.org/doi/10.1021/acs.jctc.5c00158 0 72c26e19-7e79-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=214464 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0