Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water
Peter Ogrin, Tomaz Urbic
TL;DR
This paper introduces a fast statistical-mechanical model called the Snowflake Model to calculate the structural properties of liquid water.
Contribution
The novel Snowflake Model enables accurate and fast calculation of water's structural properties using a simplified two-dimensional approach.
Findings
The Snowflake Model successfully reproduces radial and angular distribution functions from simulations.
The model matches the accuracy of simulations for thermodynamic and dynamic properties with much faster computation.
Spatial distribution functions were also accurately calculated using the Snowflake Model.
Abstract
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 modelUD 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…
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Taxonomy
TopicsSpectroscopy and Quantum Chemical Studies · Phase Equilibria and Thermodynamics · Material Dynamics and Properties