RT Journal Article
T1 A DFT-based simulated annealing method for the optimization of global energy in zeolite framework systems: Application to natrolite, chabazite and clinoptilolite
A1 Abatal, M.
A1 Ruiz-Salvador, A. Rabdel
A1 Cruz Hernández, N.
K1 Zeolite
K1 Adsorption
K1 Global minimum
K1 Simulating annealing
K1 DFT
K1 AIMD
K1 Molecular dynamics
K1 Energy minimization
K1 Clinoptilolite
K1 Chabazite
K1 Heavy metal
AB 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.
PB Elsevier
YR 2019
FD 2019-12-26
LK https://hdl.handle.net/10433/20038
UL https://hdl.handle.net/10433/20038
LA en
NO Microporous and Mesoporous Materials Volume 294, 1 March 2020, 109885
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 8, 2026