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

Metal Organic Framework ◽

Metal Organic ◽

Dynamics Simulations ◽

Mesoporous Metal ◽

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 ◽

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Metal Organic ◽

Dynamics Simulations ◽

Long Chain ◽

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 ◽

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Christian Serre ◽

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Molecular Dynamics ◽

Neutron Scattering ◽

Metal Organic Framework ◽

Scattering Measurements ◽

Metal Organic ◽

Dynamics Simulations ◽

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 ◽

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Author(s):

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David S. Sholl

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Metal Organic Framework ◽

Self Diffusion ◽

Framework Materials ◽

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Transport Diffusion ◽

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 ◽

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Molecular Dynamics ◽

Neutron Scattering ◽

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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 ◽

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Metal Organic Framework ◽

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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 ◽

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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 ◽

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pp. 14471-14477 ◽

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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

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

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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):

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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.