Cargando…

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks

QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of org...

Descripción completa

Detalles Bibliográficos
Autores principales: Vanduyfhuys, Louis, Vandenbrande, Steven, Wieme, Jelle, Waroquier, Michel, Verstraelen, Toon, Van Speybroeck, Veronique
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947575/
https://www.ncbi.nlm.nih.gov/pubmed/29396847
http://dx.doi.org/10.1002/jcc.25173
_version_ 1783322398106320896
author Vanduyfhuys, Louis
Vandenbrande, Steven
Wieme, Jelle
Waroquier, Michel
Verstraelen, Toon
Van Speybroeck, Veronique
author_facet Vanduyfhuys, Louis
Vandenbrande, Steven
Wieme, Jelle
Waroquier, Michel
Verstraelen, Toon
Van Speybroeck, Veronique
author_sort Vanduyfhuys, Louis
collection PubMed
description QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster‐based models. This is essential for an accurate description of MOFs with one‐dimensional metal‐oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL‐53(Al), MOF‐5, CAU‐13 and NOTT‐300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL‐53(Al). Bulk moduli and thermal expansion coefficients of MOF‐5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU‐13 and NOTT‐300, the transition pressure is accurately predicted provided cross terms are taken into account. © 2018 Wiley Periodicals, Inc.
format Online
Article
Text
id pubmed-5947575
institution National Center for Biotechnology Information
language English
publishDate 2018
publisher John Wiley and Sons Inc.
record_format MEDLINE/PubMed
spelling pubmed-59475752018-05-17 Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks Vanduyfhuys, Louis Vandenbrande, Steven Wieme, Jelle Waroquier, Michel Verstraelen, Toon Van Speybroeck, Veronique J Comput Chem Software News and Updates QuickFF was originally launched in 2015 to derive accurate force fields for isolated and complex molecular systems in a quick and easy way. Apart from the general applicability, the functionality was especially tested for metal–organic frameworks (MOFs), a class of hybrid materials consisting of organic and inorganic building blocks. Herein, we launch a new release of the QuickFF protocol which includes new major features to predict structural, vibrational, mechanical and thermal properties with greater accuracy, without compromising its robustness and transparent workflow. First, the ab initio data necessary for the fitting procedure may now also be derived from periodic models for the molecular system, as opposed to the earlier cluster‐based models. This is essential for an accurate description of MOFs with one‐dimensional metal‐oxide chains. Second, cross terms that couple internal coordinates (ICs) and anharmonic contributions for bond and bend terms are implemented. These features are essential for a proper description of vibrational and thermal properties. Third, the fitting scheme was modified to improve robustness and accuracy. The new features are tested on MIL‐53(Al), MOF‐5, CAU‐13 and NOTT‐300. As expected, periodic input data are proven to be essential for a correct description of structural, vibrational and thermodynamic properties of MIL‐53(Al). Bulk moduli and thermal expansion coefficients of MOF‐5 are very accurately reproduced by static and dynamic simulations using the newly derived force fields which include cross terms and anharmonic corrections. For the flexible materials CAU‐13 and NOTT‐300, the transition pressure is accurately predicted provided cross terms are taken into account. © 2018 Wiley Periodicals, Inc. John Wiley and Sons Inc. 2018-02-02 2018-06-15 /pmc/articles/PMC5947575/ /pubmed/29396847 http://dx.doi.org/10.1002/jcc.25173 Text en © 2018 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Software News and Updates
Vanduyfhuys, Louis
Vandenbrande, Steven
Wieme, Jelle
Waroquier, Michel
Verstraelen, Toon
Van Speybroeck, Veronique
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title_full Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title_fullStr Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title_full_unstemmed Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title_short Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
title_sort extension of the quickff force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks
topic Software News and Updates
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947575/
https://www.ncbi.nlm.nih.gov/pubmed/29396847
http://dx.doi.org/10.1002/jcc.25173
work_keys_str_mv AT vanduyfhuyslouis extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks
AT vandenbrandesteven extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks
AT wiemejelle extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks
AT waroquiermichel extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks
AT verstraelentoon extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks
AT vanspeybroeckveronique extensionofthequickffforcefieldprotocolforanimprovedaccuracyofstructuralvibrationalmechanicalandthermalpropertiesofmetalorganicframeworks