A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite

Modeling zeolites structure including strongly interaction extra-framework species by using DFT is still a difficult task now a day. To face this problem, we have introduced here a simulated annealing (SA) method to obtain global minimum energies. This approximation has been applied to describing th...

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Authors: Abatal, M., Ruiz-Salvador, A. Rabdel, Cruz Hernández, N.
Format: article
Publication Date:2019
Country:España
Institution:Universidad Pablo de Olavide (UPO)
Repository:RIO. Repositorio Institucional Olavide
Language:English
OAI Identifier:oai:rio.upo.es:10433/20038
Online Access:https://hdl.handle.net/10433/20038
Access Level:Open access
Keyword:Zeolite
Adsorption
Global minimum
Simulating annealing
DFT
AIMD
Molecular dynamics
Energy minimization
Clinoptilolite
Chabazite
Heavy metal
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spelling A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptiloliteAbatal, M.Ruiz-Salvador, A. RabdelCruz Hernández, N.ZeoliteAdsorptionGlobal minimumSimulating annealingDFTAIMDMolecular dynamicsEnergy minimizationClinoptiloliteChabaziteHeavy metalModeling zeolites structure including strongly interaction extra-framework species by using DFT is still a difficult task now a day. To face this problem, we have introduced here a simulated annealing (SA) method to obtain global minimum energies. This approximation has been applied to describing the structure of free common zeolites. Basically, the SA idea is to perform a molecular dynamics (MD) by increasing the temperature steps by steps to overcome local energy minima, after that, by subsequent energy optimization it is possible to move to a different local minimum. This procedure was done up to the temperatures of 300 and 400 K. MD, as well as, geometry optimization were carried out in a periodic framework and dispersion corrected Density Functional Theory (DFT) calculations using VASP. The results show that it seems to be very important to accomplish SA calculation in order to obtain an adequate global minimum, reducing the energy of the system up to . The impact on computing interaction energies with adsorbed molecules is high, with large implications in predicting adsorption, separation, ion-exchange and catalytic properties. Our results are in good agreement with known experimental and theoretical literature.Elsevier20242024-02-0920192019-12-2620192019-12-26journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/10433/20038reponame:RIO. Repositorio Institucional Olavideinstname:Universidad Pablo de Olavide (UPO)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:rio.upo.es:10433/200382026-06-13T12:46:27Z
dc.title.none.fl_str_mv A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
title A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
spellingShingle A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
Abatal, M.
Zeolite
Adsorption
Global minimum
Simulating annealing
DFT
AIMD
Molecular dynamics
Energy minimization
Clinoptilolite
Chabazite
Heavy metal
title_short A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
title_full A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
title_fullStr A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
title_full_unstemmed A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
title_sort A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
dc.creator.none.fl_str_mv Abatal, M.
Ruiz-Salvador, A. Rabdel
Cruz Hernández, N.
author Abatal, M.
author_facet Abatal, M.
Ruiz-Salvador, A. Rabdel
Cruz Hernández, N.
author_role author
author2 Ruiz-Salvador, A. Rabdel
Cruz Hernández, N.
author2_role author
author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Zeolite
Adsorption
Global minimum
Simulating annealing
DFT
AIMD
Molecular dynamics
Energy minimization
Clinoptilolite
Chabazite
Heavy metal
topic Zeolite
Adsorption
Global minimum
Simulating annealing
DFT
AIMD
Molecular dynamics
Energy minimization
Clinoptilolite
Chabazite
Heavy metal
description Modeling zeolites structure including strongly interaction extra-framework species by using DFT is still a difficult task now a day. To face this problem, we have introduced here a simulated annealing (SA) method to obtain global minimum energies. This approximation has been applied to describing the structure of free common zeolites. Basically, the SA idea is to perform a molecular dynamics (MD) by increasing the temperature steps by steps to overcome local energy minima, after that, by subsequent energy optimization it is possible to move to a different local minimum. This procedure was done up to the temperatures of 300 and 400 K. MD, as well as, geometry optimization were carried out in a periodic framework and dispersion corrected Density Functional Theory (DFT) calculations using VASP. The results show that it seems to be very important to accomplish SA calculation in order to obtain an adequate global minimum, reducing the energy of the system up to . The impact on computing interaction energies with adsorbed molecules is high, with large implications in predicting adsorption, separation, ion-exchange and catalytic properties. Our results are in good agreement with known experimental and theoretical literature.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019-12-26
2019
2019-12-26
2024
2024-02-09
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/10433/20038
url https://hdl.handle.net/10433/20038
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:RIO. Repositorio Institucional Olavide
instname:Universidad Pablo de Olavide (UPO)
instname_str Universidad Pablo de Olavide (UPO)
reponame_str RIO. Repositorio Institucional Olavide
collection RIO. Repositorio Institucional Olavide
repository.name.fl_str_mv
repository.mail.fl_str_mv
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