Shear viscosity of OPC and OPC3 water models

Abstract

Water is a unique and abundant substance in biological and chemical systems. Considering its importance and ubiquity, numerous water models have been developed to reproduce various properties of bulk water in molecular simulations. Therefore, selecting an appropriate water model suitable for the properties of interest is crucial for computational studies of water systems. The four-point Optimal Point Charge (OPC) and three-point OPC (OPC3) water models were developed in 2014 and 2016, respectively. These models reproduce numerous properties of bulk water with high accuracy, such as density, dielectric constant, heat of vaporization, self-diffusion coefficient, and surface tension. In this study, we evaluated the shear viscosities of the OPC and OPC3 water models at various temperatures ranging from 273 to 373 K using the Green–Kubo formalism to assess their performance. The evaluated viscosities of both models were very close to each other at all the examined temperatures. At temperatures above 310 K, the calculated shear viscosities were in excellent agreement with the experimental results. However, at lower temperatures, the water models systematically underestimated the shear viscosity, with the calculated values at 273 and 298 K being 20% and 10% lower than the experimental values, respectively. Despite this limitation, the OPC and OPC3 water models outperformed other widely used water models.