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

Metal Organic Framework ◽

Self Diffusion ◽

Framework Materials ◽

Metal Organic ◽

Transport Diffusion ◽

Dynamics Simulations ◽

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 ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Long Chain ◽

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 ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Mesoporous Metal ◽

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 ◽

Metal Organic Framework ◽

Scattering Measurements ◽

Metal Organic ◽

Dynamics Simulations ◽

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 ◽

Metal Organic Framework ◽

Elastic Neutron ◽

Metal Organic ◽

Transport Diffusivity ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

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 ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations

International Journal of Heat and Mass Transfer ◽

10.1016/j.ijheatmasstransfer.2006.10.002 ◽

2007 ◽

Vol 50 (3-4) ◽

pp. 393-404 ◽

Cited By ~ 108

Author(s):

B.L. Huang ◽

A.J.H. McGaughey ◽

M. Kaviany

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

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 ◽

Metal Organic Framework ◽

Light Hydrocarbons ◽

Elastic Neutron ◽

Metal Organic ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

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 ◽

Metal Organic Framework ◽

Elastic Neutron ◽

Scattering Measurements ◽

Metal Organic ◽

Elastic Neutron Scattering ◽

Dynamics Simulations ◽

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

10.26434/chemrxiv.5401951.v1 ◽

2017 ◽

Author(s):

Katrine Svane ◽

Jessica Bristow ◽

Aron Walsh

Keyword(s):

Molecular Dynamics ◽

Metal Organic Framework ◽

Thermal Displacements ◽

Metal Organic ◽

Dynamics Simulations ◽

Molecular dynamics simulations investigating the torsion of the BPDC linker in UiO-67 and IRMOF-10.

Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

10.26434/chemrxiv.5401951 ◽

2017 ◽

Author(s):

Katrine Svane ◽

Jessica Bristow ◽

Aron Walsh

Keyword(s):

Molecular Dynamics ◽

Metal Organic Framework ◽

Thermal Displacements ◽

Metal Organic ◽

Dynamics Simulations ◽

Molecular dynamics simulations investigating the torsion of the BPDC linker in UiO-67 and IRMOF-10.