Formation and migration of H3O+ and OH− ions at the water/silica and water/vapor interfaces under the influence of a static electric field: a molecular dynamics study

Jesse Lentz and Stephen H. Garofalini

Phys. Chem. Chem. Phys., 2020, 22, 22537
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Role of the hydrogen bond lifetimes and rotations at the water/amorphous silica interface on proton transport

Jesse Lentz and Stephen H. Garofalini

Phys. Chem. Chem. Phys., 2019, 21, 12265
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Insights on toxicity, safe handling and disposal of silica aerogels and amorphous nanoparticles

João P. Vareda, Carlos A. García-González, Artur J. M. Valente, Rosana Simón-Vázquez, Marina Stipetic and Luisa Durães

Environ. Sci.: Nano, 2021, 8, 1177
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Surface Protolysis and Its Kinetics Impact the Electrical Double Layer

Max F. Döpke, Fenna Westerbaan van der Meij, Benoit Coasne and Remco Hartkamp

Phys. Rev. Lett., 2022, 128
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Sol-gel-derived 58S bioactive glass containing holmium aiming brachytherapy applications: A dissolution, bioactivity, and cytotoxicity study

Giulia Piagentini Delpino, Roger Borges, Telma Zambanini, Jhonny Frank Sousa Joca, Ivanise Gaubeur, Ana Carolina Santos de Souza and Juliana Marchi

Materials Science and Engineering: C, 2021, 119, 111595
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Facile reduction of graphene oxide suspensions and films using glass wafers

Maxim K. Rabchinskii, Arthur T. Dideikin, Demid A. Kirilenko, Marina V. Baidakova, Vladimir V. Shnitov, Friedrich Roth, Sergei V. Konyakhin, Nadezhda A. Besedina, Sergei I. Pavlov, Roman A. Kuricyn, Natalie M. Lebedeva, Pavel N. Brunkov and Alexander Ya. Vul’

Sci Rep, 2018, 8
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Deciphering the non-linear impact of Al on chemical durability of silicate glass

Kamalesh Damodaran, Jean-Marc Delaye, Andrey G. Kalinichev and Stephane Gin

Acta Materialia, 2022, 225, 117478
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Vibrational dynamics of the OD stretch in an atomistic simulation of HDO in H2O

Jesse Lentz and Stephen H. Garofalini

Journal of Molecular Liquids, 2022, 367, 120430
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Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

J. M. Rimsza, Jejoon Yeon, A. C. T. van Duin and Jincheng Du

J. Phys. Chem. C, 2016, 120, 24803
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Proton Dynamics at the Water–Silica Interface via Dissociative Molecular Dynamics

Glenn K. Lockwood and Stephen H. Garofalini

J. Phys. Chem. C, 2014, 118, 29750
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Dissolution kinetics of mesoporous silica nanoparticles in different simulated body fluids

Katharina Braun, Alexander Pochert, Michaela Beck, Richard Fiedler, Jens Gruber and Mika Lindén

J Sol-Gel Sci Technol, 2016, 79, 319
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Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations

J. M. Rimsza and Jincheng Du

J. Phys. Chem. C, 2017, 121, 11534
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Mechanisms of Silica Fracture in Aqueous Electrolyte Solutions

Jessica M. Rimsza, Reese E. Jones and Louise J. Criscenti

Front. Mater., 2019, 6
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Lithium-silicate sol–gel bioactive glass and the effect of lithium precursor on structure–property relationships

Anthony L. B. Maçon, Manon Jacquemin, Samuel J. Page, Siwei Li, Sergio Bertazzo, Molly M. Stevens, John V. Hanna and Julian R. Jones

J Sol-Gel Sci Technol, 2017, 81, 84
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Atomic and micro‐structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations

Thiruvilla S. Mahadevan and Jincheng Du

J. Am. Ceram. Soc., 2021, 104, 229
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New insights on the expediency of Egyptian organoclays to suppress corrosiveness of acidic-produced water in Abu-Rudeis oilfield, South Sinai, by removal of scale-forming cations and sulfate-reducing bacteria: Is there a direct link to clay lamellar ordering?

Amr A. Hassan, Ashraf A. Mohamed, Abdel-Moneim Barakat and Atef S. Darwish

Desalination and Water Treatment, 2020, 207, 60
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Advanced Monte Carlo method for simulating glass alteration: Application to aluminoborosilicate glasses

Jean‐Marc Delaye, Sumit Tiwari, Emeric Brun, Paul C. M. Fossati and Stéphane Gin

J Am Ceram Soc., 2025, 108
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Mechanisms and energetics of calcium aluminosilicate glass dissolution through ab initio molecular dynamics-metadynamics simulations

Meili Liu and Luis Ruiz Pestana

npj Mater Degrad, 2024, 8
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Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations

Jayani Kalahe, Thiruvilla S. Mahadevan, Madoka Ono, Katsuaki Miyatani, Shingo Urata and Jincheng Du

Applied Surface Science, 2023, 619, 156780
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Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis

Pubudu N. Wimalasiri, Nuong P. Nguyen, Hasini S. Senanayake, Brian B. Laird and Ward H. Thompson

J. Phys. Chem. C, 2021, 125, 23418
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Interatomic potentials for oxide glasses: Past, present, and future

Alfonso Pedone, Marco Bertani, Luca Brugnoli and Annalisa Pallini

Journal of Non-Crystalline Solids: X, 2022, 15, 100115
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Chemical transformations and transport phenomena at interfaces

Hongxia Hao, Luis Ruiz Pestana, Jin Qian, Meili Liu, Qiang Xu and Teresa Head‐Gordon

WIREs Comput Mol Sci, 2023, 13
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Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark

Francesco Muniz-Miranda, Leonardo Occhi, Francesco Fontanive, Maria Cristina Menziani and Alfonso Pedone

Molecules, 2024, 29, 1227
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Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations

J. M. Rimsza and Jincheng Du

npj Mater Degrad, 2018, 2
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Subpicosecond Molecular Rearrangements Affect Local Electric Fields and Auto-Dissociation in Water

Stephen H. Garofalini and Jesse Lentz

J. Phys. Chem. B, 2023, 127, 3392
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Molecular simulations of the strength enhancement of pre-stressed silica glass upon exposure to moisture

Stephen H. Garofalini

Journal of Non-Crystalline Solids: X, 2023, 18, 100191
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Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields

Thiruvilla S. Mahadevan and Jincheng Du

J Am Ceram Soc, 2020, 103, 3676
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Aqueous alteration of silicate glass: state of knowledge and perspectives

Stéphane Gin, Jean-Marc Delaye, Frédéric Angeli and Sophie Schuller

npj Mater Degrad, 2021, 5
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Molecular mechanism of the expansion of silica glass upon exposure to moisture

Stephen H. Garofalini, Jesse Lentz and Matthew Homann

J Am Ceram Soc, 2020, 103, 2421
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Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica

J.M. Rimsza, Jincheng Du and W.‐Y. Ching

J. Am. Ceram. Soc., 2015, 98, 3748
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Atomistic computer simulations of water interactions and dissolution of inorganic glasses

Jincheng Du and Jessica M. Rimsza

npj Mater Degrad, 2017, 1
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Radiation effects on the structure and alteration behavior of an SiO2–Al2O3–B2O3–Na2O glass

Amreen Jan, Jean‐Marc Delaye, Huseyin Kaya, Seong H. Kim, Anamul Haq Mir, Thibault Charpentier, Frédéric Angeli and Stephane Gin

Int J of Appl Glass Sci, 2023, 14, 113
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Transition-Metal Softener for High-Durability Hydrogen Separation Silica Membranes

Jiwon Yu, Hyung-Kyu Lim and Sangheon Lee

J. Phys. Chem. C, 2019, 123, 25761
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Stepwise dissolution of silica surface in alkaline solution revealed by molecular modeling

Ming Sun, Xiaojian Gao, Zhe Zhang, Chaoying Zou, Dabo Xin and Guoqing Geng

J Am Ceram Soc., 2023, 106, 6586
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