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Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach

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Abstract

Biogas is one of the most common sources of biomass energy. Due to the associated environmental pollution and costs, desulfurization, and purification are the most important challenges of biogas power generation. Using all-atom molecular dynamics (MD), we systematically simulated the isothermal adsorption behavior of biogas (comprising CH4, CO2, H2O, H2S, and H2) in graphite (Gr) slit nanopores. The impact of slit width, system temperature, and moisture content on the adsorption energy, adsorption ratio, and diffusion coefficient of biogas molecules was investigated. Simulation results revealed that due to strong interactions between graphite and H2S, graphite slits of width d = 48 ~ 80 Å displayed significant selective adsorption of H2S molecules. At temperatures between 300 and 500 K, Gr slits can effectively separate H2S in biogas. Moreover, as the moisture content of biogas (vol%) increases from 0 to 20%, the formation and interactions of hydrogen bonds between water molecules create H2O films accumulating on the Gr surface and taking up the adsorption sites, which reduces the amount of hydrogen sulfide that can be adsorbed. Our findings provide important insights into the material design for biogas purification.

Graphical Abstract

A schematic representation of molecular interactions between adsorbates and the wall for biogas mixtures (comprising CH4, CO2, H2O, H2S, and H2) inside graphitic nanopores.

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All the data generated or analyzed during this work are included in this published article.

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Acknowledgements

The authors gratefully acknowledge the financial support provided for this research by the Ministry of Science and Technology, R.O.C. We also thank the National Center for High-performance Computing (NCHC) of National Applied Research Laboratories (NARLabs) in Taiwan for providing computational and storage resources.

Funding

This research was funded by the Ministry of Science and Technology, R.O.C. under grants MOST 111–2221-E-224–037 and MOST 110–2221-E-224–031.

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Authors and Affiliations

  1. Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung, 80424, Taiwan, Republic of China

    Jenn-Kun Kuo

  2. Master’s Program of Electro-Acoustics, Feng Chia University, Taichung, 40724, Taiwan, Republic of China

    Yu-Ting Tsai

  3. Department of Mechanical Engineering, National Yunlin University of Science and Technology, Yunlin, 64002, Taiwan, Republic of China

    Pei-Hsing Huang, Chien-Hui Lee & Chun-Hung Lin

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  1. Jenn-Kun Kuo
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  2. Yu-Ting Tsai
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Contributions

Jenn-Kun Kuo: conceptualization, formal analysis, and writing. Yu-Ting Tsai: Logical analysis and review. Pei-Hsing Huang: supervision and proofreading. Chun-Hung Lin: investigation. Chien-Hui Lee: drawing and editing.

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Correspondence to Pei-Hsing Huang.

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Kuo, JK., Tsai, YT., Huang, PH. et al. Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach. J Mol Model 29, 40 (2023). https://doi.org/10.1007/s00894-023-05450-6

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