Highly accurate representations of van der Waals interactions

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.

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