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Adsorption-Induced Deformation of Zeolites 4A and 13X: Experimental and Molecular Simulation Study

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Adsorption-Induced Deformation of Zeolites 4A and 13X: Experimental and Molecular Simulation Study
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  • Alina Emelianova
    Alina Emelianova
    Otto H. York Department of Chemical and Materials Engineering, New Jersey Institute of Technology, University Heights, Newark, New Jersey 07102, United States
    More by Alina Emelianova
    Orcidhttps://orcid.org/0000-0002-3528-5478
  • Christian Balzer
    Christian Balzer
    Center for Applied Energy Research, Magdalene-Schoch-Str. 3, Wuerzburg 97074, Germany
    More by Christian Balzer
  • Gudrun Reichenauer
    Gudrun Reichenauer
    Center for Applied Energy Research, Magdalene-Schoch-Str. 3, Wuerzburg 97074, Germany
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  • Gennady Y. Gor*
    Gennady Y. Gor
    Otto H. York Department of Chemical and Materials Engineering, New Jersey Institute of Technology, University Heights, Newark, New Jersey 07102, United States
    *Email: [email protected]
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    Orcidhttps://orcid.org/0000-0001-7455-1778
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Cite this: Langmuir 2023, 39, 32, 11388–11397
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https://doi.org/10.1021/acs.langmuir.3c01248
Published August 4, 2023
Copyright © 2023 American Chemical Society
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Abstract

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Gas adsorption in zeolites leads to adsorption-induced deformation, which can significantly affect the adsorption and diffusive properties of the system. In this study, we conducted both experimental investigations and molecular simulations to understand the deformation of zeolites 13X and 4A during carbon dioxide adsorption at 273 K. To measure the sample’s adsorption isotherm and strain simultaneously, we used a commercial sorption instrument with a custom-made sample holder equipped with a dilatometer. Our experimental data showed that while the zeolites 13X and 4A exhibited similar adsorption isotherms, their strain isotherms differed significantly. To gain more insight into the adsorption process and adsorption-induced deformation of these zeolites, we employed coupled Monte Carlo and molecular dynamics simulations with atomistically detailed models of the frameworks. Our modeling results were consistent with the experimental data and helped us identify the reasons behind the different deformation behaviors of the considered structures. Our study also revealed the sensitivity of the strain isotherm of zeolites to pore size and other structural and energetic features, suggesting that measuring adsorption-induced deformation could serve as a complementary method for material characterization and provide guidelines for related technical applications.

Copyright © 2023 American Chemical Society

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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.langmuir.3c01248.

  • Force field description and additional simulations results (PDF)

  • Input files (RASPA format) and scripts used for coupled GCMC/MD simulations; data files for Figures 3, 4, 6, S1, S2, S3, and S4 (ZIP)

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This article is cited by 15 publications.

  1. Santiago A. Flores Roman, Alina Emelianova, Gennady Y. Gor. Molecular Simulation Study of Elasticity of Fluid-Saturated Zeolites. The Journal of Physical Chemistry C 2025, 129 (3) , 1841-1849. https://doi.org/10.1021/acs.jpcc.4c04839
  2. Andrei L. Kolesnikov, Andrey V. Shkolin, Ilya E. Men’shchikov, Gennady Y. Gor. Kinetics of Adsorption-Induced Deformation of Microporous Carbons. Langmuir 2024, 40 (45) , 23806-23815. https://doi.org/10.1021/acs.langmuir.4c02779
  3. Gennady Y. Gor, Andrei L. Kolesnikov. What Drives Deformation of Smart Nanoporous Materials During Adsorption and Electrosorption?. Langmuir 2024, 40 (31) , 15949-15956. https://doi.org/10.1021/acs.langmuir.4c00443
  4. Lan Yang, Han Zheng, Wei Mei, Zhifang Wang, Zhenjie Zhang, Kuang Yu. Molecular Dynamics Simulation of CO2 Uptake in NKPOC-1: Understanding the Temperature-Dependent Multistep Adsorption in Soft Porous Molecular Crystal. The Journal of Physical Chemistry C 2024, 128 (26) , 10997-11005. https://doi.org/10.1021/acs.jpcc.4c02133
  5. Nicholas J. Corrente, Alexander V. Neimark. From slit pores to 3D frameworks: Advances in molecular modeling of adsorption in nanoporous carbons. Advances in Colloid and Interface Science 2025, 342 , 103502. https://doi.org/10.1016/j.cis.2025.103502
  6. Iman Salahshoori, Majid Namayandeh Jorabchi, Morteza Asghari, Sebastian Wohlrab, Mehdi Golriz, Hossein Ali Khonakdar. Comprehensive insights into molecular simulation-driven advances in functional materials for pollutant mitigation. Coordination Chemistry Reviews 2025, 534 , 216580. https://doi.org/10.1016/j.ccr.2025.216580
  7. Shivam Parashar, Nicholas J. Corrente, Alexander V. Neimark. Unveiling non-monotonic deformation of flexible MOFs during gas adsorption: From contraction and softening to expansion and hardening. Journal of Colloid and Interface Science 2025, 686 , 88-95. https://doi.org/10.1016/j.jcis.2025.01.228
  8. Nicholas J. Corrente, Shivam Parashar, Raleigh Gough, Elizabeth L. Hinks, Peter I. Ravikovitch, Alexander V. Neimark. Modeling structural flexibility in 3D carbon models: A hybrid MC/MD approach to adsorption-induced deformation. Carbon 2025, 238 , 120160. https://doi.org/10.1016/j.carbon.2025.120160
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  10. Yuliang Zou, Benjamin Maillet, Philippe Coussot, Laurent Brochard. Sorption hysteresis in nanoporous swelling adsorbents. Physical Review Research 2025, 7 (1) https://doi.org/10.1103/PhysRevResearch.7.013205
  11. JunHo Song, Dosung Lee, Namjung Kim, Kyoungmin Min. Molecular dynamics and machine learning insights into the mechanical behavior of zeolites under large deformation. Materials Today Communications 2024, 41 , 110922. https://doi.org/10.1016/j.mtcomm.2024.110922
  12. Maura Mancinelli, Elena Spagnoli, Francesco Di Benedetto, Vito Cristino, Matteo Valt, Giordano Montegrossi, Luca Barion, Lia Vanzetti, Andrea Gaiardo, Gabriele Vola, Mattia Massa, Annalisa Martucci, Sandro Gherardi, Matteo Ardit. Flue Gas Desulfurization in a Fixed-Bed Reactor: Mild-Condition Uptake Through Different Adsorbent Materials. Applied Sciences 2024, 14 (23) , 11364. https://doi.org/10.3390/app142311364
  13. Jian Wu, Yixiang Gan, Pengyu Huang, Luming Shen. A coarse-grained approach to modeling gas transport in swelling porous media. International Journal of Rock Mechanics and Mining Sciences 2024, 183 , 105918. https://doi.org/10.1016/j.ijrmms.2024.105918
  14. Quanlin Yang, Junhua Xue, Haifei Lin, Zhehui Jin. Two-way coupling dynamics of CH4 adsorption and coal matrix deformation: Insights from hybrid GCMC/MD simulations. Chemical Engineering Journal 2024, 498 , 155321. https://doi.org/10.1016/j.cej.2024.155321
  15. Jakub Halamek, Roman Bulánek, Miroslav Rubeš, Ota Bludský. Properties of multiple Lewis acid sites in alkali metal-exchanged chabazites probed by CO adsorption. Microporous and Mesoporous Materials 2024, 374 , 113152. https://doi.org/10.1016/j.micromeso.2024.113152
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Langmuir

Cite this: Langmuir 2023, 39, 32, 11388–11397
Click to copy citationCitation copied!
https://doi.org/10.1021/acs.langmuir.3c01248
Published August 4, 2023
Copyright © 2023 American Chemical Society
Request reuse permissions

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