Highly accurate representations of van der Waals interactions

V. I. Borodin   ; M. A. Bubenchikov   ; A. M. Bubenchikov   ; D. V. Mamontov

Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 90 (2024), pp. 64-77

Résumé

This paper considers the interactions between two and three fullerenes using the methods of molecular dynamics. The results show that at a time step of one femtosecond, very high calculation accuracy can be achieved regarding the kinematic and energy parameters of the interaction. Thus, the details associated with the symmetry of the relative opposition of molecular objects are revealed, and the features and nature of the transition of two-dimensional motions of interacting objects into three-dimensional interaction of fullerenes are clarified, in particular, the interaction with the formation of a kinematic pair. The role of the initial spin of the fullerenes, which disables the transition of kinematic energy from the reservoir of translational energy into rotational energy, is also identified. This makes the formation of a kinematic pair impossible. In the general case, the triple collision of fullerenes is a complex process, in which, even in the special case of plane approximation, three phases can be distinguished: initial planar motion, multi-sheet spatial interaction of three objects, and a double spiral of interacting molecules with the linear motion of the discarded fullerene.

Détail

Keywords: numerical modeling, molecular dynamics, fullerenes, nanomaterials.

Bibliographie

[1] Baskar A.V., Benzigar M.R., Talapaneni S.N., Singh G., Karakoti A. S., Yi J., Al-Muhtaseb A.H., Ariga K., Ajayan P.M., Vinu A., “Self-Assembled Fullerene Nanostructures: Synthesis and Applications”, Advanced Functional Materials, 32 (2022), 2106924 | DOI

[2] Hou L., Cui X., Guan B., Wang S., Li R., Liu Y., Zhu D., Zheng J., “Synthesis of a monolayer fullerene network”, Nature, 606 (2022), 507–510 | DOI

[3] Tromer R., Ribeiro L., Galvao D., “A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network”, Chemical Physics Letters, 804 (2022), 139925 | DOI

[4] Mortazavi B., “Structural, electronic, thermal and mechanical properties of C60-based fullerene two-dimensional networks explored by first-principles and machine learning”, Carbon, 213 (2023), 118293 | DOI

[5] Guanqing Z., Ming Z., Xu J., Yankang Y., Hao T., Zhu L., Zhou L., Zhu H., Zou Y., Wei G., Zhang Y., Liu F., “Spontaneous Carrier Generation and Low Recombination in High-Efficiency Non-fullerene Solar Cells”, Energy Environmental Science, 15 (2022), 3486–3493

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

[7] 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

[8] 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

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