On modeling, simulation and statistical properties of realistic three dimensional porous networks

A. J. Ramirez-Cuesta; S. Cordero; F. Rojas; R. J. Faccio; J. L. Riccardo

doi:10.1023/A:1026526502692

On modeling, simulation and statistical properties of realistic three dimensional porous networks

A. J. Ramirez-Cuesta, S. Cordero, F. Rojas, R. J. Faccio, J. L. Riccardo

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

The basis for modeling and simulation of self-consistent porous networks encompassing pore and throat-size distributions, size correlation and non-uniform connectivity are given. The framework is a straightforward generalization of the Dual Site-Bond Description (DD) of Ref. (J. Chem. Soc. Faraday Trans I 84, 801 (1988)), which considers heterogeneity (size distribution of entities), correlation and connectivity as interdependent characteristics of the porous space. A general and technically simple method for Monte Carlo simulation of three-dimensional networks is presented and exemplified. Statistical and topological properties of simulated networks are shown and analyzed.

Original language	English
Pages (from-to)	61-76
Number of pages	16
Journal	Journal of Porous Materials
Volume	8
Issue number	1
DOIs	https://doi.org/10.1023/A:1026526502692
State	Published - Jan 2001
Externally published	Yes

Funding

Thanks are given to CONACyT (México) for financial support under the Project “Medios Porosos y Superficies: Procesos Capilares y de Adsorción”, Ref. 28416E, and CONICET (Argentina) for continuous financial support. Thanks are also given to FOMES for financial support under the Project “Medios Porosos y Superficies. Preparación y Carac-terización”. Clave P/FOMES 98-35-21 for continuous financial support. Authors (JLR and FR) also wish to thank the Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, México and the Departamento de Física, Universidad Nacional de San Luis, Argentina, which hosted them respectively as Visiting Professors during the time this manuscript was produced. The authors are very much indebted with Miguel A. García and M. Nazzarro for critical reading of the manuscript.

Funders	Funder number
Consejo Nacional de Investigaciones Científicas y Técnicas
Consejo Nacional de Ciencia y Tecnología	28416E

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On modeling, simulation and statistical properties of realistic three dimensional porous networks

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