# Snowflake Model of Water: A Fast Approach for Calculation of Structural Properties of Liquid Water

## 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.

## Key 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 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.