Geodesic
State of fullerene C$_{60}$ in a two-component gas mixture
Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 87 (2024), pp. 59-72 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

In this paper, the non-equilibrium state of a gaseous molecular system containing nitrogen, helium, and fullerenes is studied in the framework of the model of classical molecular dynamics. In such systems, the non-equilibrium state is determined by different states of single components. Here, the heavy fraction of the fullerenes can induce the internal non-equilibrium state associated with the difference between its translational and rotational temperatures. This paper proposes an original method for calculating the rotations of fullerenes in space, which does not use Euler angles and therefore has no consequential restrictions. The diffusion trajectories of fullerene particles are calculated, and the energy of their rotation is determined as the average temperature in the system of 300 K. The calculated results show that the internal non-equilibrium state of the fullerene fraction becomes apparent at pressures less than 10 atm. At pressures of a few tens of atmospheres, the rotational temperature of fullerenes coincides with their translational temperature.
Keywords: numerical modeling, molecular dynamics, fullerenes, energy. 
@article{VTGU_2024_87_a5,
     author = {V. I. Borodin and M. A. Bubenchikov and A. M. Bubenchikov and D. V. Mamontov and S. V. Timchenko},
     title = {State of fullerene {C}$_{60}$ in a two-component gas mixture},
     journal = {Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika},
     pages = {59--72},
     year = {2024},
     number = {87},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VTGU_2024_87_a5/}
}
TY  - JOUR
AU  - V. I. Borodin
AU  - M. A. Bubenchikov
AU  - A. M. Bubenchikov
AU  - D. V. Mamontov
AU  - S. V. Timchenko
TI  - State of fullerene C$_{60}$ in a two-component gas mixture
JO  - Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika
PY  - 2024
SP  - 59
EP  - 72
IS  - 87
UR  - http://geodesic.mathdoc.fr/item/VTGU_2024_87_a5/
LA  - ru
ID  - VTGU_2024_87_a5
ER  - 
%0 Journal Article
%A V. I. Borodin
%A M. A. Bubenchikov
%A A. M. Bubenchikov
%A D. V. Mamontov
%A S. V. Timchenko
%T State of fullerene C$_{60}$ in a two-component gas mixture
%J Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika
%D 2024
%P 59-72
%N 87
%U http://geodesic.mathdoc.fr/item/VTGU_2024_87_a5/
%G ru
%F VTGU_2024_87_a5
V. I. Borodin; M. A. Bubenchikov; A. M. Bubenchikov; D. V. Mamontov; S. V. Timchenko. State of fullerene C$_{60}$ in a two-component gas mixture. Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 87 (2024), pp. 59-72. http://geodesic.mathdoc.fr/item/VTGU_2024_87_a5/

[1] Lifshitz C., “C2 binding energy in C60”, International Journal of Mass Spectrometry, 198 (2000), 1–14 | DOI

[2] Torrente I.F., Franke K.J., Pascual J.I., “Spectroscopy of C60 single molecules: The role of screening on energy level alignment”, Journal of Physics: Condensed Matter., 20 (2008), 184001 | DOI

[3] Kang S.J., Yi Y., Kim C.Y., Cho S.W., Noh M., Jeong K., Whang C.N., “Energy level diagrams of C60/pentacene/Au and pentacene/C60/Au”, Synthetic Metals, 156 (2006), 32–37 | DOI

[4] Gorokhov D.A., Suris R.A., Cheianov V., “Electron-energy-loss spectroscopy of the C60 molecule”, Physics Letters A, 223 (1998), 116–122 | DOI

[5] Lee S., Nicholls R., Nguyen-Manh D., Pettifor D., Briggs G., Lazar S., Pankhurst D.A., Cockayne D.J.H., “Electron energy loss spectra of C60 and C70 fullerenes”, Chemical Physics Letters, 404 (2005), 206–211 | DOI

[6] Tan Z., Kun N., Chen G., Zeng W., Zhuchen T., Ikram M., Zhang Q., Wang H., Sun L., Zhu X., Wu X., Ji H., Ruoff R., Zhu Y., “Incorporating Pyrrolic and Pyridinic Nitrogen into a Porous Carbon made from C60 Molecules to Obtain Superior Energy Storage”, Advanced Materials, 29 (2016), 1603414, 60 pp. | DOI

[7] Johnson R.D., Yannoni C.S., Dorn H.C., Salem J.R., Bethune D., “C60 Rotation in the Solid State: Dynamics of a Faceted Spherical Top”, Science, 255 (1992), 1235–1238 | DOI

[8] Kamitakahara W., Copley J., Cappelletti R., Rush J., Neumann D., Fischer J., Mccauley J., Smit A., “Rotations, Vibrations and Structure in Solid C60: Investigations by Neutron Scattering”, MRS Proceedings, 270 (2011)

[9] Shen J.Q., He S., “Geometric phases of electrons due to spin-rotation coupling in rotating C$_{60}$ molecules”, Phys. Rev. B, 68 (2003)

[10] Olthof E.H.T., van der Avoird A., Wormer P.E.S., “Vibration and rotation of CO in C60 and predicted infrared spectrum”, J. Chem. Phys., 104 (1996), 832–847 | DOI

[11] Afanaseva S.A., Biryukov Yu.A., Belov N.N. i dr., “Povyshenie effektivnosti vysokoskorostnogo metaniya udarnikov s primeneniem vysokoenergeticheskikh topliv s nanodispersnymi napolnitelyami”, Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mekhanika, 2012, no. 2 (18), 67–79 | MR

[12] Krainov A.Yu., Poryazov V.A., Moiseeva K.M., “Skorost rasprostraneniya plameni v aerovzvesi nanorazmernogo poroshka alyuminiya”, Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mekhanika, 2018, no. 53, 95–106 | MR | Zbl

[13] Vorozhtsov A.B., Danilov P.A., Zhukov I.A. i dr., “Vliyanie vneshnikh vozdeistvii na rasplav i nemetallicheskikh nanochastits na strukturu i mekhanicheskie kharakteristiki legkikh splavov na osnove alyuminiya i magniya”, Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mekhanika, 2020, no. 64, 91–107

[14] Andryuschenko V.A., Rudyak V.Ya., “Samodiffuziya molekul flyuida v nanokanalakh”, Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mekhanika, 2012, no. 2, 63–66

[15] Rudyak V.Ya., Andryuschenko V.A., “Molekulyarno-dinamicheskoe modelirovanie razdeleniya nanozhidkosti s pomoschyu nanomembran”, Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mekhanika, 2014, no. 4, 88–94