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

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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.

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Acknowledgements

This research has been partially supported by the research project N MAT2015-68394-R from MINECO (Spain).

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Authors and Affiliations

  1. Department of Technology, Materials Sciences, Microelectronics and Nanotechnologies Research Group, Higher Institute of Computer Sciences and Mathematics of Monastir, University of Monastir, 5000, Monastir, Tunisia

    Manel Bergaoui & Mohamed Khalfaoui

  2. Physico-Chemical Materials Laboratory LR01ES19, Department of Physics, Faculty of Sciences of Monastir, University of Monastir, 5000, Monastir, Tunisia

    Manel Bergaoui & Mohamed Khalfaoui

  3. Research Unit of Applied Chemistry and Environment UR13ES63, Faculty of Sciences of Monastir, University of Monastir, 5000, Monastir, Tunisia

    Chadlia Aguir

  4. Laboratorio de Solidos Porosos, Instituto de Física Aplicada, Universidad Nacional de San Luis, CONICET, Ejercito de los Andes 950 2do Piso, Bloque II, 5700, San Luis, Argentina

    Jhonny Villarroel-Rocha, Deicy Barrera & Karim Sapag

  5. Laboratory of Molecular Chemistry and Environment, University Savoie Mont Blanc, 73000, Chambery, France

    Laurence Reinert & Laurent Duclaux

  6. Department of Physical Chemistry I, Faculty of Chemical Sciences, Complutense University, 28040, Madrid, Spain

    Eduardo Enciso

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  1. Manel Bergaoui
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Correspondence to Mohamed Khalfaoui.

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Bergaoui, M., Aguir, C., Khalfaoui, M. et al. On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms. Adsorption 24, 769–779 (2018). https://doi.org/10.1007/s10450-018-9983-9

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