Bauchy, Mathieu

Krishnan, N. M. Anoop

Sant, Gaurav

Smedskjær, Morten Mattrup

Yu, Yingtian

English

    Aalborg UniversitetHydrophilic-to-Hydrophobic Transition in Glassy Silica is Driven by the AtomicTopology of its SurfaceYu, Yingtian; Krishnan, N. M. Anoop; Smedskjær, Morten Mattrup; Sant, Gaurav; Bauchy,MathieuPublication date:2018Link to publication from Aalborg UniversityCitation for published version (APA):Yu, Y., Krishnan, N. M. A., Smedskjær, M. M., Sant, G., & Bauchy, M. (2018). Hydrophilic-to-HydrophobicTransition in Glassy Silica is Driven by the Atomic Topology of its Surface. Abstract from 2018 Glass and OpticalMaterials Division Annual Meeting, San Antonio, United States.General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright ownersand it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.            ? Users may download and print one copy of any publication from the public portal for the purpose of private study or research.            ? You may not further distribute the material or use it for any profit-making activity or commercial gain            ? You may freely distribute the URL identifying the publication in the public portal ?Take down policyIf you believe that this document breaches copyright please contact us at vbn@aub.aau.dk providing details, and we will remove access tothe work immediately and investigate your claim.Downloaded from vbn.aau.dk on: August 24, 2021(GOMD-S1-141-2018) Hydrophilic-to-Hydrophobic Transition in Glassy Silica is Driven by the Atomic Topology of its Surface  Y. Yu1; N. Krishnan2; M. M. Smedskjaer3; G. Sant*1; M. Bauchy1 1. University of California, Los Angeles, USA 2. Indian Institute of Technology Delhi, India 3. Aalborg University, Denmark  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 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. 

Hydrophilic-to-Hydrophobic Transition in Glassy Silica is Driven by the Atomic Topology of its Surface

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Hydrophilic-to-Hydrophobic Transition in Glassy Silica is Driven by the Atomic Topology of its Surface

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