Modes of interaction between low-energy molecules and open nanotube

M. A. Bubenchikov ; A. M. Bubenchikov ; O. V. Usenko ; E. A. Tarasov

Vestnik Tomskogo gosudarstvennogo universiteta. Matematika i mehanika, no. 3 (2016), pp. 58-64

Résumé

In this paper, the state of low-energy molecules in the vicinity of an open nanotube's crystal structure is assessed. A considerable attention is paid to the correlation of the discrete and the continual approaches in the description of the interaction energy from carbon graphene structures. The small size tubes are conveniently modeled using the discrete approach. However, there exist big tubes containing hundreds of thousands of nodes in their crystal lattice, as well as systems of nanotubes including about a million carbon atoms. In this case, it is reasonable to use the continuum approach. In order to get that done, the energy of large tubes is obtained in the work by means of integration. However, the systematic calculations are carried out for tubes of smaller dimension for which it is found that adsorption of gas molecules by surface crystals is not a case of capturing them by a part of the nanoobject's surface but that of involving the molecules in a complex orbital motion around the particle.

Détail

Keywords: molecular dynamics; nanotube; numerical models of sorption mechanisms; energy of nanoscale objects.