TY  - 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 . .

TY  - JOUR
AU  - Da, Re Marco
AU  - Grubišić, Sonja
AU  - Ancilotto, Francesco
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/628
AB  - We have studied, using grand canonical Monte Carlo simulations, the adsorption of Ar at 85 and 128 K inside nanoscopic open channels of different cross-section shapes on an Al surface. We studied, in particular, the filling phenomenology in linear channels whose cross sections are shaped like a cusp, wedge, parabola, and square well. The influence of the channel geometry on the adsorption behavior is analyzed by computing the adsorption isotherms. Different growth regimes are found as the adsorption proceeds, which are compared with existing model calculations and experimental data. Our simulations show, in particular, the occurrence, in square-well channels, of a nanoscale version of the so-called "Moses transition," in agreement with the predictions of model calculations and with recent experimental results.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Monte Carlo simulations of argon adsorption in nanoscopic linear channels
VL  - 81
IS  - 20
SP  - 205427
DO  - 10.1103/PhysRevB.81.205427
ER  - 

@article{
author = "Da, Re Marco and Grubišić, Sonja and Ancilotto, Francesco",
year = "2010",
abstract = "We have studied, using grand canonical Monte Carlo simulations, the adsorption of Ar at 85 and 128 K inside nanoscopic open channels of different cross-section shapes on an Al surface. We studied, in particular, the filling phenomenology in linear channels whose cross sections are shaped like a cusp, wedge, parabola, and square well. The influence of the channel geometry on the adsorption behavior is analyzed by computing the adsorption isotherms. Different growth regimes are found as the adsorption proceeds, which are compared with existing model calculations and experimental data. Our simulations show, in particular, the occurrence, in square-well channels, of a nanoscale version of the so-called "Moses transition," in agreement with the predictions of model calculations and with recent experimental results.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Monte Carlo simulations of argon adsorption in nanoscopic linear channels",
volume = "81",
number = "20",
pages = "205427",
doi = "10.1103/PhysRevB.81.205427"
}

Da, R. M., Grubišić, S.,& Ancilotto, F.. (2010). Monte Carlo simulations of argon adsorption in nanoscopic linear channels. in Physical Review B
Amer Physical Soc, College Pk., 81(20), 205427.
https://doi.org/10.1103/PhysRevB.81.205427

Da RM, Grubišić S, Ancilotto F. Monte Carlo simulations of argon adsorption in nanoscopic linear channels. in Physical Review B. 2010;81(20):205427.
doi:10.1103/PhysRevB.81.205427 .

Da, Re Marco, Grubišić, Sonja, Ancilotto, Francesco, "Monte Carlo simulations of argon adsorption in nanoscopic linear channels" in Physical Review B, 81, no. 20 (2010):205427,
https://doi.org/10.1103/PhysRevB.81.205427 . .