Dispersion truncation affects the phase behavior of bulk and confined fluids: Coexistence, adsorption, and criticality - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2019

Dispersion truncation affects the phase behavior of bulk and confined fluids: Coexistence, adsorption, and criticality

Résumé

We present molecular simulations of bulk and confined Lennard-Jones fluids to asses the effect of dispersion truncation through a simple spherical cutoff. The latter is well corrected on a mean field level for bulk fluids if the cutoff distance is larger than about three molecular diameters. In confinement, however, there is no general analytical treatment and thus the truncated and shifted Lennard-Jones potential has to be employed, with drastic consequences on the bulk critical temperature, vapor/liquid coexistence pressure and surface tension. We show using Grand-Canonical Monte-Carlo simulations of nitrogen adsorption in amorphous silica nanopores that the choice of the cutoff significantly modifies the pressure at which capillary condensation occurs and compute the capillary critical temperature in terms of a first order transition between an adsorbed film and filled pores.

Domaines

Matériaux
Fichier principal
Vignette du fichier
truncation_0.3.pdf (2.01 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02328646 , version 1 (05-11-2020)

Identifiants

Citer

Alexander Schlaich, Benoit Coasne. Dispersion truncation affects the phase behavior of bulk and confined fluids: Coexistence, adsorption, and criticality. Journal of Chemical Physics, 2019, 150 (15), pp.154104. ⟨10.1063/1.5085431⟩. ⟨hal-02328646⟩

Collections

UGA CNRS LIPHY
17 Consultations
122 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More