Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

Md Bin Yeamin; N. Faginas-Lago; M. Albertí; I. G. Cuesta; J. Sánchez-Marín; A. M. J. Sánchez de Merás

doi:10.1039/c4ra08487j

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽

10.1039/c4ra08487j ◽

2014 ◽

Vol 4 (97) ◽

pp. 54447-54453 ◽

Cited By ~ 26

Author(s):

Md Bin Yeamin ◽

N. Faginas-Lago ◽

M. Albertí ◽

I. G. Cuesta ◽

J. Sánchez-Marín ◽

...

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Modeling And Simulation ◽

Molecular Dynamics Simulations ◽

Multiscale Modeling ◽

Molecular Hydrogen ◽

Hydrogen Adsorption ◽

Multi Scale ◽

Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

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Predictions for molecular hydrogen adsorption in microporous carbons via molecular dynamics simulations and a suggestion for a hydrogen storage medium

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2007.03.022 ◽

2007 ◽

Vol 32 (15) ◽

pp. 3465-3470 ◽

Cited By ~ 6

Author(s):

M. Georgakis ◽

G. Stavropoulos ◽

G.P. Sakellaropoulos

Keyword(s):

Molecular Dynamics ◽

Hydrogen Storage ◽

Molecular Dynamics Simulations ◽

Molecular Hydrogen ◽

Hydrogen Adsorption ◽

Storage Medium ◽

Microporous Carbons ◽

Dynamics Simulations ◽

Hydrogen Storage Medium

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Comprehensive investigations of interaction properties of Polylactic Acid‒Attapulgite composite by reactive molecular dynamics simulations and dispersion corrected DFT calculations

Current Applied Physics ◽

10.1016/j.cap.2021.05.001 ◽

2021 ◽

Author(s):

Liangzhao Li

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Polylactic Acid ◽

Reactive Molecular Dynamics ◽

Dynamics Simulations

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Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127056 ◽

2020 ◽

Vol 1200 ◽

pp. 127056 ◽

Cited By ~ 5

Author(s):

Mahmoud K. Abdel-Latif ◽

H.R. Abd El-Mageed ◽

Hussein S. Mohamed ◽

F.M. Mustafa

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Solvation Effect ◽

Td Dft ◽

Dynamics Simulations

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Study of hydrogen adsorption on FeTi using molecular dynamics simulations

Journal of the Iranian Chemical Society ◽

10.1007/bf03245998 ◽

2008 ◽

Vol 5 (3) ◽

pp. 425-429

Author(s):

R. Alizadeh ◽

S. Jalili

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Hydrogen Adsorption ◽

Dynamics Simulations

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Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

The Journal of Chemical Physics ◽

10.1063/1.476398 ◽

1998 ◽

Vol 108 (22) ◽

pp. 9487-9497 ◽

Cited By ~ 28

Author(s):

D. Roccatano ◽

H. J. C. Berendsen ◽

P. D’Angelo

Keyword(s):

Molecular Dynamics ◽

Fine Structure ◽

Molecular Dynamics Simulations ◽

Methanol Solution ◽

Intermolecular Potential ◽

Potential Models ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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The influence of Ag+ cation on elemental sulfur passive layer and adsorption behavior of chalcopyrite toward Fe3+ and Fe2+ ions: Insights from DFT calculations and molecular dynamics simulations

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413611 ◽

2021 ◽

pp. 413611

Author(s):

Hossein Nourmohamadi ◽

Mehdi D. Esrafili ◽

Valeh Aghazadeh ◽

Bahram Rezai

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Elemental Sulfur ◽

Passive Layer ◽

Adsorption Behavior ◽

Dynamics Simulations

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Molecular dynamics simulations for hydrogen adsorption in low energy collisions with carbon and boron-nitride nanotubes

Journal of Applied Physics ◽

10.1063/1.5079495 ◽

2019 ◽

Vol 125 (9) ◽

pp. 094506 ◽

Cited By ~ 1

Author(s):

F. J. Domínguez-Gutiérrez ◽

C. Martínez-Flores ◽

R. Cabrera-Trujillo

Keyword(s):

Molecular Dynamics ◽

Boron Nitride ◽

Molecular Dynamics Simulations ◽

Hydrogen Adsorption ◽

Boron Nitride Nanotubes ◽

Low Energy ◽

Dynamics Simulations

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Drug repurposing: Fusidic acid as a potential inhibitor of M. tuberculosis FtsZ polymerization – Insight from DFT calculations, molecular docking and molecular dynamics simulations

Tuberculosis ◽

10.1016/j.tube.2020.101920 ◽

2020 ◽

Vol 121 ◽

pp. 101920 ◽

Cited By ~ 3

Author(s):

Olayinka I. Akinpelu ◽

Monsurat M. Lawal ◽

Hezekiel M. Kumalo ◽

Ndumiso N. Mhlongo

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Fusidic Acid ◽

Drug Repurposing ◽

Potential Inhibitor ◽

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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Evaluation of Protein Electrostatic Potential from Molecular Dynamics Simulations in the Presence of Exogenous Electric Fields: The Case Study of Myoglobin

Computational Electrostatics for Biological Applications ◽

10.1007/978-3-319-12211-3_13 ◽

2014 ◽

pp. 255-270

Author(s):

P. Marracino ◽

M. Casciola ◽

M. Liberti ◽

F. Apollonio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Electric Fields ◽

Electrostatic Potential ◽

Dynamics Simulations

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