Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface

30 May 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We study the surface heterogeneity of the amorphous silica/water interface by ab initio molecular dynamics simulations. The structure of bulk amorphous silica produced by thermal annealing and the silanol (Si-OH) density at the silica surface reproduce the experiment. The angular probability distribution of silanol OH groups along the surface normal direction is quite broad, and the computed pKa strongly depends on the silanol species. All computed properties show large heterogeneity of the interface.

Keywords

MD simulation
Aqueous interface
Acidity

Supplementary materials

Title
Description
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Title
Supporting Information for Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface
Description
Computational details: Annealing of Bulk Silica, Generation of Water Interface, α-Quartz(101)/Water Interface, Reation Coordinates for Deprotonation, Umbrella Sampling and pKa by 2D Potential of Mean Force (PMF), Computed 2D PMF
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