Insights from virtual chemistry: Shear and bulk viscosity of organic liquids via molecular simulations

Abstract

Molecular simulations are important tools for predicting the thermophysical properties of liquids, and a rigorous validation of the model potentials is crucial to ensure their reliability for new applications. In the existing literature on empirical force fields, there is an obvious lack of data for shear and bulk viscosity. While experimental or model values for shear viscosity are widely available and represent an excellent benchmark, bulk viscosity is more challenging to measure, and experimental values are available for only a handful of liquids. Here, we present an analysis of both shear and bulk viscosity, calculated from molecular dynamics simulations via the Green–Kubo relations, for over 140 small molecular Newtonian liquids from the Virtual Chemistry database. Therefore, we provide a comprehensive reference for these transport properties for the popular optimized potential for liquid simulations (OPLS) force field and the generalized Amber force field (GAFF).