Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations

Composition Effect on Interfacial Reactions of Sodium Aluminosilicate Glasses in Aqueous Solution

(2023) Jayani Kalahe et al.   Journal of Physical Chemistry B

Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations

(2022) Jayani Kalahe et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Composition Dependence of the Atomic Structures and Properties of Sodium Aluminosilicate Glasses: Molecular Dynamics Simulations with Reactive and Nonreactive Potentials

(2022) Jayani Kalahe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deciphering the non-linear impact of Al on chemical durability of silicate glass

(2021) Kamalesh Damodaran et al.   ACTA MATERIALIA

Leaching and Reactivity at the Sodium Aluminosilicate Glass–Water Interface: Insights from a ReaxFF Molecular Dynamics Study

(2021) Hicham Jabraoui et al.   Journal of Physical Chemistry C

Ab Initio Study of Hydrolysis Effects in Single and Ion-Exchanged Alkali Aluminosilicate Glasses

(2020) Khagendra Baral et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic and micro‐structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations

(2020) Thiruvilla S. Mahadevan et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties

(2019) Ross J. Stewart et al.   JOURNAL OF CHEMICAL PHYSICS

Development of Water Reactive Potentials for Sodium Silicate Glasses

(2019) Thiruvilla S. Mahadevan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study

(2019) Seung Ho Hahn et al.   Journal of Physical Chemistry C

Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations

(2019) Lu Deng et al.   Journal of Physical Chemistry C

Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)

(2018) R. Dongol et al.   APPLIED SURFACE SCIENCE

Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials

(2018) Thiruvilla S. Mahadevan et al.   Journal of Physical Chemistry C

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

(2015) Jejoon Yeon et al.   Journal of Physical Chemistry C

Reactive simulations of the activation barrier to dissolution of amorphous silica in water

(2014) Michael Kagan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations

(2014) Eric M. Pierce et al.   International Journal of Applied Glass Science

Solution-Controlled Dissolution of Supplementary Cementitious Material Glasses at pH 13: The Effect of Solution Composition on Glass Dissolution Rates

(2013) Ruben Snellings   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

An international initiative on long-term behavior of high-level nuclear waste glass

(2013) S. Gin et al.   Materials Today

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses

(2013) John D. Vienna et al.   International Journal of Applied Glass Science

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

The physics of chemical strengthening of glass: Room for a new view

(2010) Arun K. Varshneya   JOURNAL OF NON-CRYSTALLINE SOLIDS

Chemical Strengthening of Glass: Lessons Learned and Yet To Be Learned

(2010) Arun K. Varshneya   International Journal of Applied Glass Science

An experimental study of the dissolution rates of simulated aluminoborosilicate waste glasses as a function of pH and temperature under dilute conditions

(2008) Eric M. Pierce et al.   APPLIED GEOCHEMISTRY

Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions

(2008) T. S. Mahadevan et al.   Journal of Physical Chemistry C