Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase

Collin J. Wilkinson, Karan Doss, Seung Ho Hahn, Nathan Keilbart, Arron R. Potter, Nicholas J. Smith, Ismaila Dabo, Adri Van Duin, Seong Kim, John Mauro

Research output: Contribution to journalArticle

Abstract

Glass surfaces are of considerable interest due to their disproportionately large influence on the performance of glass articles in many applications. However, the behavior of glass surfaces has proven difficult to model and predict due to their complex structure and interactions with the environment. Here, the effects of glass network topology on the surface reactivity of glasses have been investigated using reactive and nonreactive force field-based molecular dynamics simulations as well as density functional theory. A topological constraint-based description for surface reactivity is developed, allowing for improved understanding of the physical and chemical origins of surface reactivity. Results show evidence for the existence of a chemically stable intermediate phase on the surface of the glass where the glass network is mechanically isostatic.

Original languageEnglish (US)
Pages (from-to)3955-3960
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume10
Issue number14
DOIs
StatePublished - Jun 26 2019

Fingerprint

reactivity
Glass
Water
glass
water
field theory (physics)
Density functional theory
Molecular dynamics
topology
Topology
molecular dynamics
density functional theory
Computer simulation
simulation
interactions

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Wilkinson, Collin J. ; Doss, Karan ; Hahn, Seung Ho ; Keilbart, Nathan ; Potter, Arron R. ; Smith, Nicholas J. ; Dabo, Ismaila ; Van Duin, Adri ; Kim, Seong ; Mauro, John. / Topological Control of Water Reactivity on Glass Surfaces : Evidence of a Chemically Stable Intermediate Phase. In: Journal of Physical Chemistry Letters. 2019 ; Vol. 10, No. 14. pp. 3955-3960.
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Topological Control of Water Reactivity on Glass Surfaces : Evidence of a Chemically Stable Intermediate Phase. / Wilkinson, Collin J.; Doss, Karan; Hahn, Seung Ho; Keilbart, Nathan; Potter, Arron R.; Smith, Nicholas J.; Dabo, Ismaila; Van Duin, Adri; Kim, Seong; Mauro, John.

In: Journal of Physical Chemistry Letters, Vol. 10, No. 14, 26.06.2019, p. 3955-3960.

Research output: Contribution to journalArticle

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AU - Wilkinson, Collin J.

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AU - Hahn, Seung Ho

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AU - Potter, Arron R.

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AU - Dabo, Ismaila

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AU - Mauro, John

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