Grand Canonical Monte Carlo study of Argon adsorption in Aluminum nanopores

Francesco Ancilotto (1) , Marco da Re (2) , Sonja Grubisic (3) , Alberto Hernando (4) , Pierluigi Silvestrelli (5) , Flavio Toigo (5)

1 Dipartimento di Fisica [Padova]
2 Physics
3 Institute of Chemistry Technology and Metallurgy
4 UB - Universitat de Barcelona
5 Medical and Surgical Sciences

We present a theoretical study of Argon adsorption on a model Aluminum substrates 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 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's law, we also find hysteresis in pores with one closed end.

Mots clés: Physical Sciences

Domaines: Matière Condensée [cond-mat]

Francesco Ancilotto, Marco da Re, Sonja Grubisic, Alberto Hernando, Pierluigi Silvestrelli, et al.. Grand Canonical Monte Carlo study of Argon adsorption in Aluminum nanopores. Molecular Physics, 2011, ⟨10.1080/00268976.2011.610369⟩. ⟨hal-00740777⟩