DataVXThe Journal of Physical Chemistry LettersPaper
journal article·2019-07-18

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 C. T. van Duin, Seong H. Kim, John C. Mauro

The Journal of Physical Chemistry Letters· Volume 10· Issue 14
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Source abstract

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.
Source: openalex_inverted_index · Quality: baseline

Research context

Ceramics & glasses

OpenAlex topics: Theoretical and Computational Physics · Material Dynamics and Properties · Glass properties and applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States

Science and Technology Division, Corning Incorporated, Corning, New York 14831, United States

Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

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