Elucidating the formation of Al–NBO bonds, Al–O–Al linkages and clusters in alkaline-earth aluminosilicate glasses based on molecular dynamics simulations

Sudheer Ganisetti; Anuraag Gaddam; Rajesh Kumar; Sathravada Balaji; Glenn C. Mather; Maria J. Pascual; Margit Fabian; Renée Siegel; Jürgen Senker; Vladislav V. Kharton; Julien Guénolé; N. M. Anoop Krishnan; José M. F. Ferreira; Amarnath R. Allu

doi:10.1039/c9cp04332b

Elucidating the formation of Al–NBO bonds, Al–O–Al linkages and clusters in alkaline-earth aluminosilicate glasses based on molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04332b ◽

2019 ◽

Vol 21 (43) ◽

pp. 23966-23977 ◽

Cited By ~ 3

Author(s):

Sudheer Ganisetti ◽

Anuraag Gaddam ◽

Rajesh Kumar ◽

Sathravada Balaji ◽

Glenn C. Mather ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Alkaline Earth ◽

Bond Formation ◽

Silicate Glasses ◽

Aluminosilicate Glasses ◽

Science Community ◽

Alumino Silicate ◽

Glass Science ◽

Dynamics Simulations

Exploring the reasons for the initiation of Al–O–Al bond formation in alkali-earth alumino silicate glasses is a key topic in the glass-science community.

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Aluminosilicate Glasses As Yttrium Vectors for in situ Radiotherapy: Understanding Composition-Durability Effects through Molecular Dynamics Simulations

Chemistry of Materials ◽

10.1021/cm100847p ◽

2010 ◽

Vol 22 (12) ◽

pp. 3725-3734 ◽

Cited By ~ 39

Author(s):

Jamieson K. Christie ◽

Antonio Tilocca

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aluminosilicate Glasses ◽

Dynamics Simulations

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A comparison of ion scattering spectra and molecular dynamics simulations at the surface of silicate glasses

Surface Science ◽

10.1016/0039-6028(83)90057-2 ◽

1983 ◽

Vol 134 (3) ◽

pp. L543-L549 ◽

Cited By ~ 20

Author(s):

J.F. Kelso ◽

C.G. Pantano ◽

S.H. Garofalini

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Silicate Glasses ◽

Ion Scattering ◽

Scattering Spectra ◽

Dynamics Simulations

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Predicting the Young’s Modulus of Silicate Glasses using High-Throughput Molecular Dynamics Simulations and Machine Learning

Scientific Reports ◽

10.1038/s41598-019-45344-3 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 17

Author(s):

Kai Yang ◽

Xinyi Xu ◽

Benjamin Yang ◽

Brian Cook ◽

Herbert Ramos ◽

...

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Young’S Modulus ◽

High Throughput ◽

Young's Modulus ◽

Silicate Glasses ◽

Dynamics Simulations

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The Bearings from Rare-Earth (RE = La, Lu, Sc, Y) Cations on the Oxygen Environments in Aluminosilicate Glasses: A Study by Solid-State 17O NMR, Molecular Dynamics Simulations, and DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b02032 ◽

2016 ◽

Vol 120 (24) ◽

pp. 13181-13198 ◽

Cited By ~ 18

Author(s):

Aleksander Jaworski ◽

Baltzar Stevensson ◽

Mattias Edén

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Solid State ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

17O Nmr ◽

Aluminosilicate Glasses ◽

Dynamics Simulations

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5. Molecular Dynamics Simulations of Silicate Glasses and Glass Surfaces

Molecular Modeling Theory ◽

10.1515/9781501508721-008 ◽

2001 ◽

pp. 131-168 ◽

Cited By ~ 7

Author(s):

Stephen H. Garofalini

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Silicate Glasses ◽

Dynamics Simulations ◽

Glass Surfaces

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Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations

Journal of the American Ceramic Society ◽

10.1111/jace.16837 ◽

2019 ◽

Vol 103 (3) ◽

pp. 1600-1614 ◽

Cited By ~ 6

Author(s):

Lu Deng ◽

Shingo Urata ◽

Yasuyuki Takimoto ◽

Tatsuya Miyajima ◽

Seung Ho Hahn ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Sodium Silicate ◽

Structural Features ◽

Silicate Glasses ◽

Reactive Force ◽

Reactive Force Field ◽

Dynamics Simulations

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Molecular Dynamics Simulations of the Effect of the Composition of Calcium Alumino-Silicate Intergranular Films on Alumina Grain Growth

The Journal of Physical Chemistry B ◽

10.1021/jp0531053 ◽

2006 ◽

Vol 110 (5) ◽

pp. 2233-2240 ◽

Cited By ~ 15

Author(s):

Shenghong Zhang ◽

Stephen H. Garofalini

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Grain Growth ◽

Intergranular Films ◽

Alumino Silicate ◽

Dynamics Simulations ◽

Effect Of The Composition

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Spectral mode assignment for binary silicate glasses using molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2012.08.019 ◽

2012 ◽

Vol 358 (23) ◽

pp. 3348-3354 ◽

Cited By ~ 1

Author(s):

A.K. Upadhyay ◽

K. Sebeck ◽

J. Kieffer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Silicate Glasses ◽

Dynamics Simulations ◽

Mode Assignment ◽

Binary Silicate

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Structure and ionic diffusion of alkaline-earth ions in mixed cation glasses A2O–2MO–4SiO2 with molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2015.05.005 ◽

2015 ◽

Vol 422 ◽

pp. 57-63 ◽

Cited By ~ 6

Author(s):

Konstantinos Konstantinou ◽

Peter V. Sushko ◽

Dorothy M. Duffy

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Alkaline Earth ◽

Ionic Diffusion ◽

Mixed Cation ◽

Dynamics Simulations

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Sodium migration pathways in multicomponent silicate glasses: Car–Parrinello molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3456712 ◽

2010 ◽

Vol 133 (1) ◽

pp. 014701 ◽

Cited By ~ 48

Author(s):

Antonio Tilocca

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Silicate Glasses ◽

Dynamics Simulations ◽

Migration Pathways

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