Abstract
The possibility to recognize the type of the adsorption/desorption hysteresis loop on N2 (77 K) isotherms is considered. The loop width change against both axes, the number of steps on both branches, including the numbers of steps around the cavitation-induced evaporation point, position of Point B, adsorption uptakes that correspond to Point B and to the maximum loading are considered as the simple Bayesian classifier features. The dataset used for training the classifier included 796 unique adsorption isotherms. The quality of the type prediction aspires 99% regarding H1, H3 and H4 types, and is relatively high for other types.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Sing, K.S.W., Everett, D.H., Haul, R.A.W., Moscou, L., Pieroti, R.A., Rouquerol, J., Siemieniewska, T.: Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (recommendations 1984). Pure Appl. Chem. 57, 603–619 (1985). https://doi.org/10.1351/pac198557040603
Thommes, M., Kaneko, K., Neimark, A.V., Olivier, J.P., Rodriguez-Reinoso, F., Rouquerol, J., Sing, K.S.W.: Physisorption of gases, with special reference to the evaluation of surface area and pore size distribution (IUPAC technical report). Pure Appl. Chem. 87, 1051–1069 (2015). https://doi.org/10.1515/pac-2014-1117
Lowell, S., Shields, J.E., Thomas, M.A., Thommes, M.: Characterization of porous solids and powders: surface area pore size and density. Springer, Netherlands (2012)
Cimino, R., Cychosz, K.A., Thommes, M., Neimark, A.V.: Experimental and theoretical studies of scanning adsorption–desorption isotherms. Colloids Surf. A 437, 76–89 (2013). https://doi.org/10.1016/j.colsurfa.2013.03.025
Shi, Z., Liang, H., Yang, W., Liu, J., Liu, Z., Qiao, Z.: Machine learning and in silico discovery of metal-organic frameworks: methanol as a working fluid in adsorption-driven heat pumps and chillers. Chem. Eng. Sci. 214, 115430 (2020). https://doi.org/10.1016/j.ces.2019.115430
Yan, Y., Zhang, L., Li, S., Liang, H., Qiao, Z.: Adsorption behavior of metal-organic frameworks: from single simulation, high-throughput computational screening to machine learning. Comput. Mater. Sci. 193, 110383 (2021). https://doi.org/10.1016/j.commatsci.2021.110383
Yaseen, Z.M.: An insight into machine learning models era in simulating soil, water bodies and adsorption heavy metals: review, challenges and solutions. Chemosphere 277, 130126 (2021). https://doi.org/10.1016/j.chemosphere.2021.130126
Gelman, A., Carlin, J.B., Stern, H.S., Dunson, D.B., Vehtari, A., Rubin, D.B.: Bayesian data analysis. Chapman and Hall/CRC Press, Boca Raton-London-New York (2014)
Rouquerol, J., Llewellyn, P., Rouquerol, F.: Is the bet equation applicable to microporous adsorbents? In: Llewellyn, P.L., R, F.R., Rouqerol, J., Seaton, N. (eds.) Studies in surface science and catalysis. Elsevier, Amsterdam (2007)
Mel’gunov, M.S., Ayupov, A.B.: Direct method for evaluation of BET adsorbed monolayer capacity. Microporous Mesoporous Mat. (2017). https://doi.org/10.1016/j.micromeso.2017.02.019
Acknowledgements
This work was supported by the Ministry of Science and Higher Education of Russian Federation (Project AAAA-A21-121011390054-1, for BIC). The author thanks Drs Matveev A.V., Okunev A.G., and Ayupov A.B. for fruitful discussions. The adsorption isotherms were collected from measurements that were performed on the equipment of the Center for Collective Use "National Center for Research of Catalysts" (CCP "NCIC") at the Federal Research Center "G.K. Boreskov Institute of Catalysis of the Siberian Branch of the Russian Academy of Sciences".
Funding
Ministry of Science and Higher Education of Russian Federation (Project AAAA-A21-121011390054–1, for BIC).
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
The author confirms absence of any conflicts of interest regarding the manuscript, since he works at the Boreskov Institute of Catalysis for 29 years, all equipment that was used belong to the Boreskov Institute of Catalysis, funding of this work was provided from a single source.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Memorial conference in honor of M.M. Dubinin “Physicochemical problems of adsorption, structure, and surface chemistry of nanoporous materials”.
Supplementary Information
Below is the link to the electronic supplementary material.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Mel’gunov, M.S. Application of the simple Bayesian classifier for the N2 (77 K) adsorption/desorption hysteresis loop recognition. Adsorption 29, 199–208 (2023). https://doi.org/10.1007/s10450-022-00369-5
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10450-022-00369-5