Explicit spatial description of fluid inclusions in porous matrices in terms of an inhomogeneous integral equation

Enrique Lomba, Cecilia Quijano, Gerhard Kahl

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We study the fluid inclusion of both Lennard-Jones (LJ) particles and particles with competing interaction ranges - short range attractive and long range repulsive (SALR) - in a disordered porous medium constructed as a controlled pore glass in two dimensions. With the aid of a full two-dimensional Ornstein-Zernike approach, complemented by a Replica Ornstein-Zernike integral equation, we explicitly obtain the spatial density distribution of the fluid adsorbed in the porous matrix and a good approximation for the average fluid-matrix correlations. The results illustrate the remarkable differences between the adsorbed LJ and SALR systems. In the latter instance, particles tend to aggregate in clusters which occupy pockets and bays in the porous structure, whereas the LJ fluid uniformly wets the porous walls. A comparison with Molecular Dynamics simulations shows that the two-dimensional Ornstein-Zernike approach with a Hypernetted Chain closure together with a sensible approximation for the fluid-fluid correlations can provide an accurate picture of the spatial distribution of adsorbed fluids for a given configuration of porous material.

Original languageEnglish (US)
Article number164704
JournalJournal of Chemical Physics
Volume141
Issue number16
DOIs
StatePublished - 2014
Externally publishedYes

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Integral equations
integral equations
inclusions
Fluids
fluids
matrices
Porous materials
porous walls
porous materials
approximation
replicas
Spatial distribution
closures
density distribution
Molecular dynamics
spatial distribution
molecular dynamics
porosity
Glass
glass

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Explicit spatial description of fluid inclusions in porous matrices in terms of an inhomogeneous integral equation. / Lomba, Enrique; Quijano, Cecilia; Kahl, Gerhard.

In: Journal of Chemical Physics, Vol. 141, No. 16, 164704, 2014.

Research output: Contribution to journalArticle

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