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How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?
Author(s) -
Cárdenas Harry,
Müller Erich A.
Publication year - 2021
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.17011
Subject(s) - adsorption , nanopore , polygon (computer graphics) , grand canonical ensemble , volume (thermodynamics) , surface (topology) , materials science , monte carlo method , molecular dynamics , chemical physics , porous medium , molecule , porosity , thermodynamics , chemistry , nanotechnology , geometry , physics , computational chemistry , composite material , mathematics , organic chemistry , telecommunications , statistics , frame (networking) , computer science
We report a systematic molecular simulation study of the behavior of Lennard–Jones fluids inside nanopores of diverse shapes, focusing on the effect that the pore geometry and the local energetic environment have on the adsorption isotherms. Infinitely long pores with polygon (triangle, square, pentagon, hexagon, octagon, decagon, and circle) cross sections are considered. Three different pore sizes commensurate with the molecular diameters along with three different values of fluid–solid energy interactions are chosen to perform Grand Canonical Monte Carlo simulations at a subcritical temperature. Overall, the effect of nanoconfinement on the adsorption of fluids is seen to be a delicate balance between the geometric packing restrictions imposed by the hard cores of the molecules and the surfaces, the excess adsorption induced by the presence (or absence) of energetically favored “hot spots” and the overall ratio of surface/bulk fluid volume present in the pore.