### 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 language | English (US) |
---|---|

Article number | 164704 |

Journal | Journal of Chemical Physics |

Volume | 141 |

Issue number | 16 |

DOIs | |

State | Published - 2014 |

Externally published | Yes |

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### ASJC Scopus subject areas

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

### Cite this

*Journal of Chemical Physics*,

*141*(16), [164704]. https://doi.org/10.1063/1.4898713

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

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 141, no. 16, 164704. https://doi.org/10.1063/1.4898713

}

TY - JOUR

T1 - Explicit spatial description of fluid inclusions in porous matrices in terms of an inhomogeneous integral equation

AU - Lomba, Enrique

AU - Quijano, Cecilia

AU - Kahl, Gerhard

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84908409983&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84908409983&partnerID=8YFLogxK

U2 - 10.1063/1.4898713

DO - 10.1063/1.4898713

M3 - Article

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164704

ER -