Solvation force and adsorption isotherm of a fluid mixture in nanopores of complex geometry based on fundamental measure theory - Archive ouverte HAL Access content directly
Journal Articles Journal of Physics: Condensed Matter Year : 2021

Solvation force and adsorption isotherm of a fluid mixture in nanopores of complex geometry based on fundamental measure theory

(1) , (1) , (1) , (1)
1

Abstract

A novel method based on the Fundamental Measure Theory (FMT) is developed to calculate the solvation force and adsorption isotherm of a Lennard-Jones fluid mixture in complex geometries. Fast Fourier Transform and 3D-voxel discretization are used for accurately computing the confined fluid densities in a closed pore of arbitrary geometry. Given the fluid densities, the solvation force distribution at the solid surface can be calculated using a new formulation from either mechanical or thermodynamic approach. Understanding the solvation force behavior, which depends on many factors such as pore geometry, confined density distribution, molecule size, is very important to analyze the pore deformation from a poromechanical point of view. Special attention in the numerical simulations is given to the adsorption problem of CH 4 and CO 2 gas mixture in ellipsoidal pore.
Fichier principal
Vignette du fichier
JOP_Condensed_matter_FINAL.pdf (1.98 Mo) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-03476442 , version 1 (12-12-2021)

Licence

Attribution - NonCommercial - NoDerivatives - CC BY 4.0

Identifiers

Cite

Q D Ha, Tien Dung Le, Irina Panfilov, Christian Moyne. Solvation force and adsorption isotherm of a fluid mixture in nanopores of complex geometry based on fundamental measure theory. Journal of Physics: Condensed Matter, 2021, 33 (33), pp.335002. ⟨10.1088/1361-648X/ac0ab5⟩. ⟨hal-03476442⟩
34 View
27 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More