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  4. Applicability of Tail Corrections in the Molecular Simulations of Porous Materials
 
research article

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Jablonka, Kevin Maik  
•
Ongari, Daniele  
•
Smit, Berend  
October 1, 2019
Journal of Chemical Theory and Computation

Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-established, which can remedy this truncation of the potential. These corrections are built under the assumption that beyond r(c) the radial distribution function, g(r), is equal to one. In this work we shed some light on the discussion of whether tail corrections should be used in the modeling of heterogeneous systems. We show that for the adsorption of gases in a diverse set of nanoporous crystalline materials (zeolites, covalent organic frameworks, and metal-organic frameworks), tail corrections are a convenient choice to make the adsorption results less sensitive to the details of the truncation.

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Type
research article
DOI
10.1021/acs.jctc.9b00586
Web of Science ID

WOS:000489678700040

Author(s)
Jablonka, Kevin Maik  
Ongari, Daniele  
Smit, Berend  
Date Issued

2019-10-01

Published in
Journal of Chemical Theory and Computation
Volume

15

Issue

10

Start page

5635

End page

5641

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

covalent organic frameworks

•

in-silico design

•

force-field

•

storage

•

adsorption

•

chemistry

•

zeolites

•

atom

Editorial or 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/20.500.14299/162276
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