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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Detalhes bibliográficos
Autores: Abatal, M., Ruiz-Salvador, A. Rabdel, Cruz Hernández, N.
Formato: artículo
Fecha de publicación:2019
País:España
Recursos:Universidad Pablo de Olavide (UPO)
Repositorio:RIO. Repositorio Institucional Olavide
Idioma:inglés
OAI Identifier:oai:rio.upo.es:10433/20038
Acesso em linha:https://hdl.handle.net/10433/20038
Access Level:acceso abierto
Palavra-chave: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 clinoptilolite Abatal, M. Ruiz-Salvador, A. Rabdel Cruz Hernández, N. Zeolite Adsorption Global minimum Simulating annealing DFT AIMD Molecular dynamics Energy minimization Clinoptilolite Chabazite Heavy metal 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. Elsevier https://hdl.handle.net/10433/20038
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
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
topic Zeolite
Adsorption
Global minimum
Simulating annealing
DFT
AIMD
Molecular dynamics
Energy minimization
Clinoptilolite
Chabazite
Heavy metal
topic_facet 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
format article
url https://hdl.handle.net/10433/20038
language eng
eu_rights_str_mv openAccess
publisher Elsevier
institution Universidad Pablo de Olavide (UPO)
collection RIO. Repositorio Institucional Olavide
reponame_str RIO. Repositorio Institucional Olavide
instname_str Universidad Pablo de Olavide (UPO)
_version_ 1878441274928791553
publishDateSort 2019
author_browse Abatal, M.
Cruz Hernández, N.
Ruiz-Salvador, A. Rabdel
publisherStr Elsevier
score 6,9303427

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