Absolute Assessment of Adsorption-Based Porous Solid Characterization Methods:  Comparison Methods

Abstract

The design and use of microporous solids depends on having access to characteristics such as the pore volume and surface area. Comparison methods such as the alpha(s) method are one of the most widely used means of determining these parameters. An assessment of this group of methods was undertaken by comparing estimates obtained from them using adsorption isotherms generated by grand canonical Monte Carlo simulation on a selection of model nanoporous solids with exactly known surface areas and pore volumes. Conclusions are drawn from this absolute assessment in regard to the validity of the alpha(s) method for determining the micropore volume, the mesopore surface area, and the separation of pore groups based on the concept of primary and cooperative filling, the subtracting pore effect (SPE) method, and the required character of the reference surface.

Some remarks on the calculation of the pore size distribution function of activated carbons

“…The shape and values of q st are in agreement with some experimental results measured at the same temperature [68][69][70]. Moreover, it should be pointed out that similar values of q st are also observed in other theoretical investigations [6,17,69,70]. On the other hand, the homogeneous slit-pore model predicts that the isosteric enthalpy of adsorption is a decreasing function of coverage [71], due to the assumption of energetic homogeneity.…”

“…Several authors [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] investigated the effects of geometric heterogeneity on adsorption and on the results of characterization methods by performing advanced numerical studies in simple models (e.g., structure with the same general characteristics as, for example for the glasses [18,19]. By varying the length of the quench period and the starting mole fraction of the mixture, the surface area, porosity, and average pore size over a wide range of values can be obtained.…”

Structural prediction of graphitization and porosity in carbide-derived carbons

“…Improvements to the slit-pore model introduce defects [19] and/or three-dimensional networks. [20,21] More complex geometric methods employ fullerenic [22] or polymeric [23] fragments to create a three-dimensional structure.…”

New Virtual Porous Carbons Based on Carbon EDIP Potential and Monte Carlo Simulations

“…Different VPC models were proposed [1][2][3]. The most popular VPC models were proposed by Biggs et al [1,[4][5][6][7], Do et al [8][9][10][11][12][13][14], and Harris et al [15][16][17][18][19][20][21]. VPCs are also generated using a combination of experimental diffraction data and Monte Carlo simulations (reverse Monte Carlo (RMC) or hybrid reverse Monte Carlo (HRMC) techniques) -see for example [22][23][24][25][26][27][28][29].…”