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Confinement of CO\(_{2}\) Inside (20,0) Single-Walled Carbon Nanotubes

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Computational Science and Its Applications – ICCSA 2022 Workshops (ICCSA 2022)

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Abstract

We present a preliminary report based on molecular dynamics (MD) simulations to study CO\(_{2}\) adsorption on flexible single-walled carbon nanotubes (SWCNTs) of (20,0) size. The adsorption capacities of (20,0) SWCNT were simulated at different temperatures and the effects of its diameter and chirality were compared with a previous work of our group. The potential energy surfaces have been described by implementing the Improved Lennard Jones (ILJ) potential to specifically model the intermolecular interactions involving CO\(_{2}\)-CO\(_2\) and CO\(_{2}\)-SWCNT pairs. The intramolecular interactions within the SWCNT were considered explicitly by employing the Morse and Harmonic potentials. These specialized potentials are well capable of defining CO\(_{2}\) confinement through physisorption and guarantee a quantitative description and realistic results of molecular dynamics. Flexible (20,0) SWCNT can adsorb up to 32 wt% at 273 K, thus as sizable carbon structured materials, SWCNTs are potentially suitable for CO\(_{2}\) confinement and storage to cope with CO\(_{2}\) gas emission.

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Acknowledgement

The authors thank MUR and University of Perugia for their support through the AMIS project “Dipartimenti di Eccellenza 2018–2022”. NFL, AL and LP thank the Department of Chemistry, Biology and Biotechnology, University of Perugia for funding under the program “Fondo Ricerca di Base 2021” (RICBASE2021FAGINAS). NFL and AL also acknowledge support for allocation of computing time from the Oklahoma University Supercomputing Center for Education & Research (OSCER). N.F-L and A. L acknowledge also Fondazione Cassa di Risparmio di Perugia n. 220.0513 to C.E. This work is supported by a grant from Fondazione Cassa di Risparmio di Perugia n.# 220.0513 to C.E.

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123, Perugia, Italy

    Noelia Faginas-Lago, Andrea Lombardi & Leonardo Pacifici

  2. Department of Chemistry, Indonesia Defense University, Kampus Unhan Komplek IPSC Sentul, Bogor, Indonesia

    Yusuf Bramastya Apriliyanto

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  1. Noelia Faginas-Lago
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  2. Andrea Lombardi
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  3. Yusuf Bramastya Apriliyanto
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  4. Leonardo Pacifici
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Correspondence to Noelia Faginas-Lago .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Østfold University College, Halden, Norway

    Sanjay Misra

  4. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  5. University of Cagliari, Cagliari, Italy

    Chiara Garau

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Faginas-Lago, N., Lombardi, A., Apriliyanto, Y.B., Pacifici, L. (2022). Confinement of CO\(_{2}\) Inside (20,0) Single-Walled Carbon Nanotubes. In: Gervasi, O., Murgante, B., Misra, S., Rocha, A.M.A.C., Garau, C. (eds) Computational Science and Its Applications – ICCSA 2022 Workshops. ICCSA 2022. Lecture Notes in Computer Science, vol 13382. Springer, Cham. https://doi.org/10.1007/978-3-031-10592-0_21

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