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Adsorption
Published in: Adsorption 8/2018

12-10-2018

On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms

Authors: Manel Bergaoui, Chadlia Aguir, Mohamed Khalfaoui, Jhonny Villarroel-Rocha, Laurence Reinert, Eduardo Enciso, Laurent Duclaux, Deicy Barrera, Karim Sapag

Published in: Adsorption | Issue 8/2018

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Abstract

A new approach model was developed for the pore size characterization of carbon porous materials, using adsorption gases. The experimental adsorption isotherms of CO2 and N2 onto carbon nanoparticles were used to test the validity of such model. The Trimodal-Gauss-Monolayer model has been found to adjust well the experimental data of CO2 sorption at 273 K and has allowed detect the ultra-micropores till 0.7 nm. For the mesopores and macropores, it has been concluded that the N2 sorption isotherms at 77 K are suitable to characterize this kind of porosity. These isotherms have been well fitted with the Gauss-Monolayer/Gauss-Finite Multilayer model derived from the same approach. Thereby, the novel method can be used as a generalized technique for the simulation of type IVa isotherms. Indeed, this novel method agreed with other methods, NLDFT, QSDFT, and VBS available for pore size distribution.
previous article NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study
next article Calibration and uncertainty analysis of a fixed-bed adsorption model for CO2 separation

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Metadata
Title
On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms
Authors
Manel Bergaoui
Chadlia Aguir
Mohamed Khalfaoui
Jhonny Villarroel-Rocha
Laurence Reinert
Eduardo Enciso
Laurent Duclaux
Deicy Barrera
Karim Sapag
Publication date
12-10-2018
Publisher
Springer US
Published in
Adsorption / Issue 8/2018
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI
https://doi.org/10.1007/s10450-018-9983-9

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