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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

21 Citationer (Scopus)

Abstrakt

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.

OriginalsprogEngelsk
Artikelnummer074503
TidsskriftJournal of Chemical Physics
Vol/bind148
Udgave nummer7
Antal sider8
ISSN0021-9606
DOI
StatusUdgivet - 21 feb. 2018

Fingeraftryk Dyk ned i forskningsemnerne om 'The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface'. Sammen danner de et unikt fingeraftryk.

Citationsformater