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

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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. 
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     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},
     publisher = {mathdoc},
     number = {87},
     year = {2024},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VTGU_2024_87_a5/}
}
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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/