The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface

Yingtian Yu, N. M. Anoop Krishnan, Morten Mattrup Smedskjær, Gaurav Sant, Mathieu Bauchy

Research output: Contribution to journalJournal articleResearchpeer-review

34 Citations (Scopus)

Abstract

The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, we show that silica exhibits a hydrophilic-to-hydrophobic transition driven by its silanol surface density. By applying topological constraint theory, we show that the surface reactivity and hydrophilic/hydrophobic character of silica are controlled by the atomic topology of its surface. This suggests that novel silicate materials with tailored reactivity and hydrophilicity could be developed through the topological nanoengineering of their surface.

Original languageEnglish
Article number074503
JournalJournal of Chemical Physics
Volume148
Issue number7
Number of pages8
ISSN0021-9606
DOIs
Publication statusPublished - 21 Feb 2018

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