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Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials

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Abstract

Investigating fluid behavior in nanoporous materials is essential for gas storage, separation, and catalysis applications. Here, we present a comparison of two computational methods for fluid–structure analysis in amorphous nanoporous carbon materials: three-dimensional (3D) classical density functional theory (cDFT) and grand canonical Monte Carlo (GCMC) simulations. We extended our recent development of 3D-cDFT to allow density-profile analysis without symmetry assumptions, enhancing its applicability to a broader range of porous materials. We provide a theoretical overview and discuss the advantages and limitations of each method. Our results highlight the accuracy of both 3D-cDFT and GCMC simulations while emphasizing differences in computational cost, precision, and scope. We also explore the impact of the non-crystalline structure of amorphous carbon nanopores on fluid structure and adsorption isotherms, as well as fluid–fluid and fluid–solid interactions. We offer insights for selecting computational methods in fluid structure analysis of nanoporous materials, guiding future research and optimization in advanced material development for diverse applications.

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Data availability

The data and code that support the findings of this study are available on the author’s GitHub repository: https://github.com/elvissoares/PyDFTlj. No experimental data is provided.

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Acknowledgements

The authors thank Petrobras and Shell, which provided financial support through the Research, Development, and Innovation Investment Clause in collaboration with the Brazilian National Agency of Petroleum, Natural Gas, and Biofuels (ANP, Brazil). Additionally, this research was partially funded by CNPq, CAPES, and FAPERJ.

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  1. Engenharia de Processos Químicos e Bioquímicos (EPQB), Escola de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-909, Brazil

    Lucas J. dos Santos, Elvis do A. Soares, Amaro G. Barreto Jr. & Frederico W. Tavares

  2. Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-909, Brazil

    Frederico W. Tavares

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  1. Lucas J. dos Santos
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LS and ES wrote the original manuscript text. LS ran the molecular simulations and made cDFT calculations. ES made the cDFT calculations and prepared figures. AB and FT discussed the results and participated in the preparation and final revision of the manuscript. All authors reviewed the manuscript.

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Correspondence to Frederico W. Tavares.

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Santos, L.J.d., Soares, E.d.A., Barreto, A.G. et al. Comparison of 3D-cDFT and GCMC simulations for fluid–structure analysis in amorphous carbon nanoporous materials. Adsorption (2024). https://doi.org/10.1007/s10450-024-00444-z

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