Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite
A hybrid discrete-continuous physical and mathematical model is used to study what deformation characteristics cause the rolling effect of C<sub>60</sub> fullerene in a fullerite crystal. The interaction of fullerene atoms with surrounding molecules is described using a centrally symmetr...
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| Format: | Article |
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MDPI AG
2022-02-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/2/260 |
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| author | Aleksandr V. Lun-Fu Alexey M. Bubenchikov Mikhail A. Bubenchikov Vyacheslav A. Ovchinnikov |
| author_facet | Aleksandr V. Lun-Fu Alexey M. Bubenchikov Mikhail A. Bubenchikov Vyacheslav A. Ovchinnikov |
| author_sort | Aleksandr V. Lun-Fu |
| collection | DOAJ |
| description | A hybrid discrete-continuous physical and mathematical model is used to study what deformation characteristics cause the rolling effect of C<sub>60</sub> fullerene in a fullerite crystal. The interaction of fullerene atoms with surrounding molecules is described using a centrally symmetric interaction potential, in which the surrounding molecules are considered as a spherical surface of uniformly distributed carbon atoms. The rotational motion of fullerene is described by the Euler dynamic equations. The results of a numerical study of the influence of the rate, magnitude, and direction of strain on the dynamic characteristics of the rotational and translational motion of C<sub>60</sub> fullerene in a crystalline fragment are presented. |
| first_indexed | 2024-03-09T22:14:04Z |
| format | Article |
| id | doaj.art-2d772fc4ed5243c786dd3308c3f19688 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T22:14:04Z |
| publishDate | 2022-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-2d772fc4ed5243c786dd3308c3f196882023-11-23T19:25:35ZengMDPI AGCrystals2073-43522022-02-0112226010.3390/cryst12020260Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in FulleriteAleksandr V. Lun-Fu0Alexey M. Bubenchikov1Mikhail A. Bubenchikov2Vyacheslav A. Ovchinnikov3LLC “Gazprom Transgaz Tomsk”, 9 Frunze St., 634029 Tomsk, RussiaDepartment of Theoretical Mechanics, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk, RussiaDepartment of Theoretical Mechanics, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk, RussiaDepartment of Physical and Computational Mechanics, National Research Tomsk State University, 36 Lenin Ave., 634050 Tomsk, RussiaA hybrid discrete-continuous physical and mathematical model is used to study what deformation characteristics cause the rolling effect of C<sub>60</sub> fullerene in a fullerite crystal. The interaction of fullerene atoms with surrounding molecules is described using a centrally symmetric interaction potential, in which the surrounding molecules are considered as a spherical surface of uniformly distributed carbon atoms. The rotational motion of fullerene is described by the Euler dynamic equations. The results of a numerical study of the influence of the rate, magnitude, and direction of strain on the dynamic characteristics of the rotational and translational motion of C<sub>60</sub> fullerene in a crystalline fragment are presented.https://www.mdpi.com/2073-4352/12/2/260molecular crystalsrotating fullerenefulleriteintermolecular interactionstrain rate |
| spellingShingle | Aleksandr V. Lun-Fu Alexey M. Bubenchikov Mikhail A. Bubenchikov Vyacheslav A. Ovchinnikov Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite Crystals molecular crystals rotating fullerene fullerite intermolecular interaction strain rate |
| title | Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite |
| title_full | Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite |
| title_fullStr | Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite |
| title_full_unstemmed | Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite |
| title_short | Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C<sub>60</sub> in Fullerite |
| title_sort | computational analysis of strain induced effects on the dynamic properties of c sub 60 sub in fullerite |
| topic | molecular crystals rotating fullerene fullerite intermolecular interaction strain rate |
| url | https://www.mdpi.com/2073-4352/12/2/260 |
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