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

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c07266 ◽

2021 ◽

Author(s):

Hicham Jabraoui ◽

Stéphane Gin ◽

Thibault Charpentier ◽

Rodolphe Pollet ◽

Jean-Marc Delaye

Keyword(s):

Molecular Dynamics ◽

Aluminosilicate Glass ◽

Water Interface ◽

Sodium Aluminosilicate

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

Applied Surface Science ◽

10.1016/j.apsusc.2017.12.180 ◽

2018 ◽

Vol 439 ◽

pp. 1103-1110 ◽

Cited By ~ 15

Author(s):

R. Dongol ◽

L. Wang ◽

A.N. Cormack ◽

S.K. Sundaram

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Surface Water ◽

Force Field ◽

Glass Surface ◽

Aluminosilicate Glass ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field ◽

Sodium Aluminosilicate

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MOLECULAR DYNAMICS OF CARBON NANOTUBE-POLYPEPTIDE COMPLEXES AT THE BIOMEMBRANE-WATER INTERFACE

Carbon Nanotubes - NATO Science Series II: Mathematics, Physics and Chemistry ◽

10.1007/1-4020-4574-3_44 ◽

2006 ◽

pp. 233-234

Author(s):

KONSTANTIN V. SHAITAN ◽

YEGOR V. TOURLEIGH ◽

DMITRIY N. GOLIK

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Water Interface

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The effect of individual elements of alkali aluminosilicate glass on scratch characteristics: A molecular dynamics study

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2019.119840 ◽

2020 ◽

Vol 536 ◽

pp. 119840

Author(s):

Yong Nam Ahn ◽

Jason T Harris

Keyword(s):

Molecular Dynamics ◽

Aluminosilicate Glass

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Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments

The Journal of Physical Chemistry C ◽

10.1021/jp109446d ◽

2011 ◽

Vol 115 (5) ◽

pp. 2076-2088 ◽

Cited By ~ 116

Author(s):

A. A. Skelton ◽

P. Fenter ◽

J. D. Kubicki ◽

D. J. Wesolowski ◽

P. T. Cummings

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Force Fields ◽

Ab Initio Molecular Dynamics ◽

Water Interface ◽

X Ray

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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The properties of asphaltene at the oil-water interface: A molecular dynamics simulation

Colloids and Surfaces A Physicochemical and Engineering Aspects ◽

10.1016/j.colsurfa.2016.11.066 ◽

2017 ◽

Vol 515 ◽

pp. 34-40 ◽

Cited By ~ 15

Author(s):

Guochun Lv ◽

Fengfeng Gao ◽

Guokui Liu ◽

Shiling Yuan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Water Interface ◽

Oil Water

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Characterization of the Reduced and Oxidized Polypyrrole/Water Interface: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp027717o ◽

2003 ◽

Vol 107 (35) ◽

pp. 9339-9343 ◽

Cited By ~ 29

Author(s):

J. J. López Cascales ◽

A. J. Fernández ◽

T. F. Otero

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Water Interface

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A molecular dynamics study of the hexane/water interface

The Journal of Physical Chemistry ◽

10.1021/j100365a010 ◽

1990 ◽

Vol 94 (2) ◽

pp. 531-536 ◽

Cited By ~ 74

Author(s):

Ilene Locker. Carpenter ◽

Warren J. Hehre

Keyword(s):

Molecular Dynamics ◽

Water Interface

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Rationally designed peptides with interfacial activity: A molecular dynamics study at the decane–water interface

10.1021/scimeetings.1c01139 ◽

2021 ◽

Author(s):

Johana Pérez Bejarano ◽

Fernando Fajardo-Rojas ◽

Oscar Alvarez ◽

Juan Burgos Beltrán ◽

Luis H. Reyes ◽

...

Keyword(s):

Molecular Dynamics ◽

Water Interface ◽

Interfacial Activity

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Molecular dynamics simulation of high-pressure CO2 pasteurization reveals the interfacial denaturation of proteins at CO2/water interface

Journal of CO2 Utilization ◽

10.1016/j.jcou.2019.10.004 ◽

2020 ◽

Vol 35 ◽

pp. 256-264 ◽

Cited By ~ 3

Author(s):

Hassan Monhemi ◽

Samaneh Dolatabadi

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Water Interface ◽

High Pressure Co2 ◽

Denaturation Of Proteins

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