How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?
File(s)aic.17011.pdf (3.01 MB)
Published version
Author(s)
Cardenas, Harry
Muller, Erich
Type
Journal Article
Abstract
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.
Date Issued
2020-08-06
Date Acceptance
2020-08-05
Citation
AIChE Journal, 2020, 67 (3), pp.1-11
ISSN
0001-1541
Publisher
Wiley
Start Page
1
End Page
11
Journal / Book Title
AIChE Journal
Volume
67
Issue
3
Copyright Statement
© 2020 The Authors. AIChE Journal published by Wiley Periodicals LLC on behalf of American Institute of Chemical Engineers.
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://aiche.onlinelibrary.wiley.com/doi/10.1002/aic.17011
Grant Number
EP/E016340/1
EP/J014958/1
Subjects
Science & Technology
Technology
Engineering, Chemical
Engineering
adsorption
angular pores
corners
Grand Canonical Monte Carlo
molecular simulation
nanopores
templated materials
CANONICAL MONTE-CARLO
EQUATION-OF-STATE
CONFINED FLUIDS
POROUS-MEDIA
GEOMETRY
NANOPORE
SILICA
MODEL
MIXTURES
LIQUIDS
Chemical Engineering
0904 Chemical Engineering
0914 Resources Engineering and Extractive Metallurgy
Publication Status
Published
Date Publish Online
2020-08-06