Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores
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2011
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We present a theoretical study of argon adsorption on a model aluminium substrate structured with cylindrical nanopores. We employ state-of-the-art computational methods to obtain (i) accurate three-dimensional adsorption potentials for the nanostructured substrate starting from the corresponding ab initio physisorption potential for a planar surface, and (ii) the adsorption and desorption isotherms by means of Grand Canonical Monte Carlo (GCMC) simulations. We study the effect of pore shapes upon argon adsorption in the case of a substrate characterized by a periodic arrangement of identical cylindrical nano-pores, open at both ends or with one end closed. We find the occurrence of hysteresis loops between adsorption and desorption cycles in open-end pores, in accordance to recent experiments and to previous theoretical approaches. At variance with the prediction of the empirical Cohan law, we also find hysteresis in pores with one closed end.
Ključne reči:
adsorption / nanopores / fluidIzvor:
Molecular Physics, 2011, 109, 23-24, 2787-2796Izdavač:
- Taylor & Francis Ltd, Abingdon
Finansiranje / projekti:
- Padova University - CPDA077281-07
DOI: 10.1080/00268976.2011.610369
ISSN: 0026-8976
WoS: 000299109300010
Scopus: 2-s2.0-84855945129
Institucija/grupa
IHTMTY - JOUR AU - Ancilotto, Francesco AU - Da, Re M. AU - Grubišić, Sonja AU - Hernando, A. AU - Silvestrelli, P. L. AU - Toigo, F. PY - 2011 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/835 AB - We present a theoretical study of argon adsorption on a model aluminium substrate structured with cylindrical nanopores. We employ state-of-the-art computational methods to obtain (i) accurate three-dimensional adsorption potentials for the nanostructured substrate starting from the corresponding ab initio physisorption potential for a planar surface, and (ii) the adsorption and desorption isotherms by means of Grand Canonical Monte Carlo (GCMC) simulations. We study the effect of pore shapes upon argon adsorption in the case of a substrate characterized by a periodic arrangement of identical cylindrical nano-pores, open at both ends or with one end closed. We find the occurrence of hysteresis loops between adsorption and desorption cycles in open-end pores, in accordance to recent experiments and to previous theoretical approaches. At variance with the prediction of the empirical Cohan law, we also find hysteresis in pores with one closed end. PB - Taylor & Francis Ltd, Abingdon T2 - Molecular Physics T1 - Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores VL - 109 IS - 23-24 SP - 2787 EP - 2796 DO - 10.1080/00268976.2011.610369 ER -
@article{ author = "Ancilotto, Francesco and Da, Re M. and Grubišić, Sonja and Hernando, A. and Silvestrelli, P. L. and Toigo, F.", year = "2011", abstract = "We present a theoretical study of argon adsorption on a model aluminium substrate structured with cylindrical nanopores. We employ state-of-the-art computational methods to obtain (i) accurate three-dimensional adsorption potentials for the nanostructured substrate starting from the corresponding ab initio physisorption potential for a planar surface, and (ii) the adsorption and desorption isotherms by means of Grand Canonical Monte Carlo (GCMC) simulations. We study the effect of pore shapes upon argon adsorption in the case of a substrate characterized by a periodic arrangement of identical cylindrical nano-pores, open at both ends or with one end closed. We find the occurrence of hysteresis loops between adsorption and desorption cycles in open-end pores, in accordance to recent experiments and to previous theoretical approaches. At variance with the prediction of the empirical Cohan law, we also find hysteresis in pores with one closed end.", publisher = "Taylor & Francis Ltd, Abingdon", journal = "Molecular Physics", title = "Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores", volume = "109", number = "23-24", pages = "2787-2796", doi = "10.1080/00268976.2011.610369" }
Ancilotto, F., Da, R. M., Grubišić, S., Hernando, A., Silvestrelli, P. L.,& Toigo, F.. (2011). Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores. in Molecular Physics Taylor & Francis Ltd, Abingdon., 109(23-24), 2787-2796. https://doi.org/10.1080/00268976.2011.610369
Ancilotto F, Da RM, Grubišić S, Hernando A, Silvestrelli PL, Toigo F. Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores. in Molecular Physics. 2011;109(23-24):2787-2796. doi:10.1080/00268976.2011.610369 .
Ancilotto, Francesco, Da, Re M., Grubišić, Sonja, Hernando, A., Silvestrelli, P. L., Toigo, F., "Grand Canonical Monte Carlo study of argon adsorption in aluminium nanopores" in Molecular Physics, 109, no. 23-24 (2011):2787-2796, https://doi.org/10.1080/00268976.2011.610369 . .