Self-diffusion and shear viscosity for the TIP4P/Ice water model

TL;DR

This study calculates the self-diffusion and shear viscosity of the TIP4P/Ice water model across various temperatures and pressures, revealing how it compares with other models and experimental data, and providing insights into its dynamic properties.

Contribution

The paper presents the first comprehensive simulation-based analysis of transport coefficients for the TIP4P/Ice water model over a wide range of thermodynamic conditions.

Findings

Self-diffusion is lower than TIP4P/2005 and experiments.

Shear viscosity is higher than TIP4P/2005 and experiments.

Rescaling temperature improves comparison with experimental data.

Abstract

With an ever-increasing interest in water properties, many intermolecular force fields have been proposed to describe the behavior of water. Unfortunately, good models for liquid water usually cannot provide simultaneously an accurate melting point for ice. For this reason, the TIP4P/Ice model was developed at targeting the melting point, and has become the preferred choice for simulating ice at coexistence. Unfortunately, available data for its dynamic properties in the liquid state are scarce. Therefore, we demonstrate a series of simulations aimed at the calculation of transport coefficients for the TIP4P/Ice model over a large range of thermodynamic conditions, ranging from $T=245$ K to $T=350$ K for the temperature and from $p=0$ to $p=500$ MPa for the pressure. We have found that the self-diffusion (shear viscosity) exhibits smaller (increased) values than TIP4P/2005 and experiments. However, rescaling the temperature with respect to the triple point temperature as in a corresponding states plot we find TIP4P/Ice compares very well with TIP4P/2005 and to experiment. Such observations allow us to infer that despite the different original purposes of these two models examined here, one can benefit from a vast number of reports regarding the behavior of transport coefficients for the TIP4P/2005 model and utilize them following the routine described in this paper.