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  4. Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs
 
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research article

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

Witman, Matthew
•
Wright, Bradley
•
Smit, Berend  
October 3, 2019
The Journal of Physical Chemistry Letters

A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deliverable capacity in a metal-organic framework (MOF) with significant intrinsic flexibility requires use of such a method. Dynamic side chains in the framework respond to methane adsorbates and reorganize to exhibit a more conducive pore space at high adsorbate densities while simultaneously providing a less conducive pore space at low adsorbate densities. This "responsive pore" MOF achieves similar to 20% higher deliverable capacity than if the framework were rigid and elucidates a strategy for designing high deliverable capacity MOFs in the future.

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Type
research article
DOI
10.1021/acs.jpclett.9b02449
Web of Science ID

WOS:000489189500039

Author(s)
Witman, Matthew
•
Wright, Bradley
•
Smit, Berend  
Date Issued

2019-10-03

Publisher

AMER CHEMICAL SOC

Published in
The Journal of Physical Chemistry Letters
Volume

10

Issue

19

Start page

5929

End page

5934

Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

metal-organic frameworks

•

monte-carlo simulations

•

structural transitions

•

phase-equilibria

•

gas-adsorption

•

side-chains

•

force-field

•

thermodynamics

•

flexibility

•

algorithms

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
October 24, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/162294
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