Tests of Pore-Size Distributions Deduced from Inversion of Simulated and Real Adsorption Data


An adsorption isotherm provides indirect information about the geometry of the host material and its interaction with the adsorbed fluid. This paper presents a critical study of the "inversion" of experimental data to elucidate desired information about this geometry. Using Ar and H2 as representative classical and quantum fluids and a carbon slit-pore geometry, we compare the accuracy of isotherms derived from non-local density functional theory with isotherms from grand canonical Monte Carlo simulations, using a quantum-corrected potential for H2. We determine the pore size distributions (PSDs) for a series of model and experimental materials by inverting the adsorption integral equation, with the goal of probing the ability of the inversion procedure to reproduce faithfully the input pore size distribution and ascertain the reality of anomalous gaps often deduced in the literature. Drawing from the GCMC simulations, we then explore the concept of effective porous materials, or 'iso-PSDs', which have similar adsorption isotherms, despite very different pore size distributions.


Chemical and Biochemical Engineering


American Chemical Society
National Science Foundation (U.S.)


The work was funded through the American Chemical Society Petroleum Research Fund (43431-G10) and National Science Foundation DMR-0505160.

Keywords and Phrases

A-carbon; Adsorbed fluids; Carbon slit pores; Different pore sizes; Experimental data; Experimental materials; GCMC simulation; Grand canonical Monte Carlo; Grand canonical Monte Carlo simulation; Host materials; Inversion procedure; Non-local density functional theories; Non-local density functional theory; Pore geometry; Poresize distribution; Quantum fluids; Real adsorption; Adsorption; Adsorption isotherms; Argon; Atmospheric temperature; Computational geometry; Computer simulation; Hydrogen; Monte Carlo methods; Polyacrylonitriles; Pore size; Porous materials; Quantum chemistry; Size determination; Size distribution; Density functional theory; Adsorption; Argon; Carbon slit pores; Hydrogen

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Article - Journal

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© 2009 Springer Verlag, All rights reserved.

Publication Date

01 Nov 2009