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Movement of C100 fullerene in a closed carbon nanocontainer

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Abstract

The paper proposes a method for high-precision calculations of the fullerene dynamics in a cylindrical carbon nanocontainer. The method has no restrictions on nutation angles since it does not involve calculating Euler angles. In this case, the position of the body in space is determined by the coordinates of its three points do not lie on one straight line. The results of numerical calculations are compared with the exact analytical solution on the rotation of the molecular structure by inertia around its center of mass. The accuracy of calculations is controlled by maintaining the balance of total mechanical energy in the system.

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Funding

This study was funded by the Ministry of Science and Higher Education of Russia, Grant Agreement No 075-02-2022-884.

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Authors and Affiliations

  1. Regional Scientific and Educational Mathematical Center, National Research Tomsk State University, Tomsk, Russia

    Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Anna S. Chelnokova & Dmitriy V. Mamontov

  2. LLC “Gazprom Transgaz Tomsk”, Tomsk, Russia

    Vladislav I. Borodin

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  1. Vladislav I. Borodin
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  2. Alexey M. Bubenchikov
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  3. Mikhail A. Bubenchikov
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Contributions

Conceptualization, methodology and project administration: A.M.B.; software, validation and investigation: D.V.M.; resources and data curation: V.I.B; formal analysis, writing‒original draft preparation, writing‒review and editing: A.S.Ch. and A.M.B.; visualization: A.S.Ch.; supervision and funding acquisition: M.A.B. All authors have read and agreed to the published version of the manuscript.

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Correspondence to Anna S. Chelnokova.

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Borodin, V.I., Bubenchikov, A.M., Bubenchikov, M.A. et al. Movement of C100 fullerene in a closed carbon nanocontainer. Comp. Part. Mech. 10, 1161–1170 (2023). https://doi.org/10.1007/s40571-023-00552-7

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