Simulation of metal–organic framework self-assembly

Spontaneous growth of metal–organic frameworks (MOFs) composed of metal ions and 4,4′-bipyridine ligands was successfully demonstrated by molecular dynamics simulations, starting from a random initial placement of the metals and the ligands.

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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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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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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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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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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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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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Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00725 ◽

2018 ◽

Vol 14 (11) ◽

pp. 5511-5526 ◽

Cited By ~ 2

Author(s):

Ruben Demuynck ◽

Jelle Wieme ◽

Sven M. J. Rogge ◽

Karen D. Dedecker ◽

Louis Vanduyfhuys ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Structural Transformations ◽

Collective Variables ◽

Metal Organic ◽

Flexible Metal ◽

Dynamics Simulations

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Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01014 ◽

2017 ◽

Vol 13 (12) ◽

pp. 5861-5873 ◽

Cited By ~ 21

Author(s):

Ruben Demuynck ◽

Sven M. J. Rogge ◽

Louis Vanduyfhuys ◽

Jelle Wieme ◽

Michel Waroquier ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Energy Profiles ◽

Efficient Construction ◽

Metal Organic ◽

Dynamics Simulations ◽

Free Energy Profiles

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ReaxFF Molecular Dynamics Simulations of Water Stability of Interpenetrated Metal–Organic Frameworks

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b00676 ◽

2017 ◽

Vol 121 (13) ◽

pp. 7312-7318 ◽

Cited By ~ 9

Author(s):

Xiu Ying Liu ◽

Sung Jin Pai ◽

Sang Soo Han

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Water Stability ◽

Metal Organic ◽

Dynamics Simulations

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ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

ChemInform ◽

10.1002/chin.201043001 ◽

2010 ◽

Vol 41 (43) ◽

pp. no-no ◽

Cited By ~ 1

Author(s):

Sang Soo Han ◽

Seung-Hoon Choi ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Reactive Force ◽

Reactive Force Field ◽

Metal Organic ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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