On flexible force fields for metal-organic frameworks: Recent developments and future prospects

Wiley Interdisciplinary Reviews. Computational Molecular Science
Jurn Heinen, David Dubbeldam

Abstract

Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal-organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to derive force constants and the associated reference values by fitting on ab initio energies, vibrational frequencies, and elastic constants. Here, we review recent developments in flexible force field models for MOFs. Existing flexible force field models are generally able to reproduce the majority of experimentally observed structural and dynamic properties of MOFs. The lack of efficient sampling schemes for capturing stimuli-driven phase transitions, however, currently limits the full predictive potential of existing flexible force fields from being realized. This article is categorized under: Structure and Mechanism > Computational Materials ScienceMolecular and Statistical Mechanics > Molecular Mechanics.

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Citations

Dec 6, 2019·Chemistry : a European Journal·Elena Kolodzeiski, Saeed Amirjalayer
Jun 5, 2020·Chemical Communications : Chem Comm·Pascal FreundStefan Kaskel
May 28, 2020·Angewandte Chemie·Simon KrauseSusumu Kitagawa
Sep 29, 2018·The Journal of Physical Chemistry. B·Yongjian YangJohn C Mauro
Aug 11, 2021·Chemical Reviews·Amir H FarmahiniLev Sarkisov
Mar 14, 2019·Journal of Chemical Theory and Computation·Johannes P DürholtRochus Schmid
May 15, 2019·Journal of Chemical Theory and Computation·Sudi JawaheryBerend Smit
May 16, 2019·Journal of Chemical Theory and Computation·Marco Eckhoff, Jörg Behler
Sep 3, 2020·ACS Central Science·Cornelius GroppOmar M Yaghi

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Methods Mentioned

BETA
neutron powder diffraction

Software Mentioned

OPLS
MC
ELATE
AMBER
VMOF
MOF
AA
CVFF

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