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A Reactive Molecular Dynamics Simulation Of The Silica-Water Interface, Joseph C. Fogarty, Hasan Metin Aktulga, Ananth Y. Grama, Adri C. T. Van Duin, Sagar A. Pandit

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We report our study of a silica-water interface using reactive molecular dynamics. This first-of-its-kind simulation achieves length and time scales required to investigate the detailed chemistry of the system. Our molecular dynamics approach is based on the ReaxFF force field of van Duin [J. Phys. Chem. A 107, 3803 (2003)]. The specific ReaxFF implementation (SERIALREAX) and force fields are first validated on structural properties of pure silica and water systems. Chemical reactions between reactive water and dangling bonds on a freshly cut silica surface are analyzed by studying changing chemical composition at the interface. In our simulations, reactions involving silanol …