Topological model of the dissolution kinetics of silicate glasses

Mengyi Wang, Isabella Pignatelli, Tandre Oey, Morten Smedskjaer, John Mauro, Gaurav Sant, Mathieu Bauchy

Research output: Contribution to conferenceConference AbstractScientificpeer-review

Abstract

Understanding and predicting the dissolution rate of silicate glasses is of primary importance for various applications, including bioactive glasses and borosilicate wasteforms. However, the mechanism of silicates’ dissolution – and its rate-limiting step – remains poorly understood. In particular, present models linking the composition and structure of silicate glasses to their dissolution rate in a given solvent have remained largely empirical thus far. Here, based on vertical scanning interferometry (VSI), we study the dissolution of a family of borosilicate glasses under several values of pH. In addition, we parametrized a new transferable inter-atomic potential to assess the structure of these glasses from molecular dynamics (MD) simulations. From a detailed analysis of the simulated structures, we demonstrate that the kinetics of the dissolution is controlled by the topology of the atomic network. Finally, we propose a new topological model of the dissolution, which is shown to offer realistic predictions of the activation energy of dissolution for a wide selection range of silicate glasses and crystals.
Original languageEnglish
Publication statusPublished - 23 May 2017
MoE publication typeNot Eligible

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silicates
dissolving
glass
kinetics
borosilicate glass
activity (biology)
interferometry
topology
molecular dynamics
activation energy
scanning
predictions
crystals
simulation

Cite this

Wang, M., Pignatelli, I., Oey, T., Smedskjaer, M., Mauro, J., Sant, G., & Bauchy, M. (2017). Topological model of the dissolution kinetics of silicate glasses.
Wang, Mengyi ; Pignatelli, Isabella ; Oey, Tandre ; Smedskjaer, Morten ; Mauro, John ; Sant, Gaurav ; Bauchy, Mathieu. / Topological model of the dissolution kinetics of silicate glasses.
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author = "Mengyi Wang and Isabella Pignatelli and Tandre Oey and Morten Smedskjaer and John Mauro and Gaurav Sant and Mathieu Bauchy",
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Wang, M, Pignatelli, I, Oey, T, Smedskjaer, M, Mauro, J, Sant, G & Bauchy, M 2017, 'Topological model of the dissolution kinetics of silicate glasses'.

Topological model of the dissolution kinetics of silicate glasses. / Wang, Mengyi; Pignatelli, Isabella; Oey, Tandre; Smedskjaer, Morten; Mauro, John; Sant, Gaurav; Bauchy, Mathieu.

2017.

Research output: Contribution to conferenceConference AbstractScientificpeer-review

TY - CONF

T1 - Topological model of the dissolution kinetics of silicate glasses

AU - Wang, Mengyi

AU - Pignatelli, Isabella

AU - Oey, Tandre

AU - Smedskjaer, Morten

AU - Mauro, John

AU - Sant, Gaurav

AU - Bauchy, Mathieu

PY - 2017/5/23

Y1 - 2017/5/23

N2 - Understanding and predicting the dissolution rate of silicate glasses is of primary importance for various applications, including bioactive glasses and borosilicate wasteforms. However, the mechanism of silicates’ dissolution – and its rate-limiting step – remains poorly understood. In particular, present models linking the composition and structure of silicate glasses to their dissolution rate in a given solvent have remained largely empirical thus far. Here, based on vertical scanning interferometry (VSI), we study the dissolution of a family of borosilicate glasses under several values of pH. In addition, we parametrized a new transferable inter-atomic potential to assess the structure of these glasses from molecular dynamics (MD) simulations. From a detailed analysis of the simulated structures, we demonstrate that the kinetics of the dissolution is controlled by the topology of the atomic network. Finally, we propose a new topological model of the dissolution, which is shown to offer realistic predictions of the activation energy of dissolution for a wide selection range of silicate glasses and crystals.

AB - Understanding and predicting the dissolution rate of silicate glasses is of primary importance for various applications, including bioactive glasses and borosilicate wasteforms. However, the mechanism of silicates’ dissolution – and its rate-limiting step – remains poorly understood. In particular, present models linking the composition and structure of silicate glasses to their dissolution rate in a given solvent have remained largely empirical thus far. Here, based on vertical scanning interferometry (VSI), we study the dissolution of a family of borosilicate glasses under several values of pH. In addition, we parametrized a new transferable inter-atomic potential to assess the structure of these glasses from molecular dynamics (MD) simulations. From a detailed analysis of the simulated structures, we demonstrate that the kinetics of the dissolution is controlled by the topology of the atomic network. Finally, we propose a new topological model of the dissolution, which is shown to offer realistic predictions of the activation energy of dissolution for a wide selection range of silicate glasses and crystals.

UR - https://vbn.aau.dk/en/publications/topological-model-of-the-dissolution-kinetics-of-silicate-glasses

M3 - Conference Abstract

ER -

Wang M, Pignatelli I, Oey T, Smedskjaer M, Mauro J, Sant G et al. Topological model of the dissolution kinetics of silicate glasses. 2017.