Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials

Abstract

Understanding the interactions between amorphous silica surfaces and water provides insight into material degradation of silicate glasses and minerals in aqueous environment. Molecular dynamics (MD) simulations of water and nanometer sized silica structures were used in this work to evaluate the reactivity of flat silica surface and surfaces with curvature. We compared two dissociable water/silica potentials, namely the Reactive Force Field (ReaxFF) and the Mahadevan–Garofalini water/silica force field (MGFF) that have been in development over the past decade, to study their performance in simulating bulk water as well as silica–water interactions. Significant differences in the properties of bulk water as well as surface interactions were observed between the two types of potentials, as well in the same potential type with two parametrizations for ReaxFF, suggesting a need for improvement of the existing water/silica ReaxFF potentials. Our simulation results show that a majority of the silanols were form...