Self and Transport Diffusivity of CO2 in the Metal−Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

Fabrice Salles; Hervé Jobic; Thomas Devic; Philip L. Llewellyn; Christian Serre; Gérard Férey; Guillaume Maurin

doi:10.1021/nn901132k

Self and Transport Diffusivity of CO2 in the Metal−Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

ACS Nano ◽

10.1021/nn901132k ◽

2009 ◽

Vol 4 (1) ◽

pp. 143-152 ◽

Cited By ~ 83

Author(s):

Fabrice Salles ◽

Hervé Jobic ◽

Thomas Devic ◽

Philip L. Llewellyn ◽

Christian Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Elastic Neutron ◽

Metal Organic ◽

Transport Diffusivity ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Organic Framework

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Diffusion of Light Hydrocarbons in the Flexible MIL-53(Cr) Metal–Organic Framework: A Combination of Quasi-Elastic Neutron Scattering Experiments and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp504900q ◽

2014 ◽

Vol 118 (26) ◽

pp. 14471-14477 ◽

Cited By ~ 31

Author(s):

N. Rosenbach ◽

H. Jobic ◽

A. Ghoufi ◽

T. Devic ◽

M. M. Koza ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Light Hydrocarbons ◽

Elastic Neutron ◽

Metal Organic ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Organic Framework

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Diffusion of H2, CO2, and Their Mixtures in the Porous Zirconium Based Metal–Organic Framework MIL-140A(Zr): Combination of Quasi-Elastic Neutron Scattering Measurements and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b07253 ◽

2015 ◽

Vol 119 (42) ◽

pp. 23978-23989 ◽

Cited By ~ 21

Author(s):

M. Prakash ◽

H. Jobic ◽

N. A. Ramsahye ◽

F. Nouar ◽

D. Damasceno Borges ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Elastic Neutron ◽

Scattering Measurements ◽

Metal Organic ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Organic Framework

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Diffusion of long chain n-alkanes in the metal–organic framework MIL-47(V): A combination of neutron scattering experiments and molecular dynamics simulations

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2012.06.056 ◽

2012 ◽

Vol 164 ◽

pp. 259-265 ◽

Cited By ~ 24

Author(s):

S. Rives ◽

H. Jobic ◽

F. Ragon ◽

T. Devic ◽

C. Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Long Chain ◽

Organic Framework

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Diffusion of Binary CO2/CH4 Mixtures in the MIL-47(V) and MIL-53(Cr) Metal–Organic Framework Type Solids: A Combination of Neutron Scattering Measurements and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp403225t ◽

2013 ◽

Vol 117 (21) ◽

pp. 11275-11284 ◽

Cited By ~ 37

Author(s):

Fabrice Salles ◽

Hervé Jobic ◽

Thomas Devic ◽

Vincent Guillerm ◽

Christian Serre ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Scattering Measurements ◽

Metal Organic ◽

Dynamics Simulations ◽

Organic Framework

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Formation of CH4 Hydrate in a Mesoporous Metal–Organic Framework MIL-101: Mechanistic Insights from Microsecond Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b02808 ◽

2019 ◽

Vol 10 (22) ◽

pp. 7002-7008 ◽

Cited By ~ 1

Author(s):

Zhongjin He ◽

Kang Zhang ◽

Jianwen Jiang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Mesoporous Metal ◽

Organic Framework

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Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp051771y ◽

2005 ◽

Vol 109 (33) ◽

pp. 15760-15768 ◽

Cited By ~ 310

Author(s):

Anastasios I. Skoulidas ◽

David S. Sholl

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Self Diffusion ◽

Framework Materials ◽

Metal Organic ◽

Transport Diffusion ◽

Dynamics Simulations ◽

Organic Framework

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Anisotropic Features of Water and Ion Dynamics in Synthetic Na- and Ca-Smectites with Tetrahedral Layer Charge. A Combined Quasi-elastic Neutron-Scattering and Molecular Dynamics Simulations Study

The Journal of Physical Chemistry C ◽

10.1021/jp304715m ◽

2012 ◽

Vol 116 (31) ◽

pp. 16619-16633 ◽

Cited By ~ 50

Author(s):

Laurent J. Michot ◽

Eric Ferrage ◽

Mónica Jiménez-Ruiz ◽

Martin Boehm ◽

Alfred Delville

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Layer Charge ◽

Ion Dynamics ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Tetrahedral Layer

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Molecular dynamics simulations of the removal of lead(II) from water using the UiO-66 metal-organic framework

Chemical Engineering Science ◽

10.1016/j.ces.2019.115396 ◽

2020 ◽

Vol 214 ◽

pp. 115396 ◽

Cited By ~ 3

Author(s):

Malak Wehbe ◽

Belal J. Abu Tarboush ◽

Mutasem Shehadeh ◽

Mohammad Ahmad

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Organic Framework

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Combined elastic neutron scattering experiments and molecular dynamics simulations on the concentrated liquid electrolyte NaI·3.3NH3

Journal of Molecular Liquids ◽

10.1016/s0167-7322(03)00171-5 ◽

2003 ◽

Vol 108 (1-3) ◽

pp. 1-19 ◽

Cited By ~ 3

Author(s):

G. Herlem ◽

B. Lakard ◽

P. Damay ◽

F. Leclercq ◽

S. Picaud ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Liquid Electrolyte ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Dynamics Simulations

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Diffusion of CO2 in NaY and NaX Faujasite systems: Quasi-elastic neutron scattering experiments and molecular dynamics simulations

The European Physical Journal Special Topics ◽

10.1140/epjst/e2007-00029-7 ◽

2007 ◽

Vol 141 (1) ◽

pp. 127-132 ◽

Cited By ~ 14

Author(s):

D. Plant ◽

H. Jobic ◽

P. Llewellyn ◽

G. Maurin

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

Elastic Neutron ◽

Elastic Neutron Scattering ◽

Dynamics Simulations

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