Conference publications


XVIII conference

Molecular dynamics study of the carbon nanotubes deformation and fracture in terms of their filling with the molecular hydrogen

Aleksandrov V.A., Lysova I.V.1, Sabirov A.S., Stepanov A.V.1, Filippov G.M.2

Chuvash State University. Ulyanov, Russia, 428000, Cheboksary, Moskovsky Prospekt, building 15, tel.: (8352) 45-03-01,,

1Chuvash State Pedagogical University. Yakovlev, Russia, 428000, Cheboksary, st. Marx, 38, tel.: (8352) 62-03-24,, for.antonstep @

2Cheboksary Polytechnic Institute (branch) of Moscow State Open University, Russian Federation, 428000, Cheboksary, st. Marx, 54, tel.: (8352) 63-04-59,

1 pp. (accepted)

Safe transportation and storage of hydrogen is an important part of the hydrogen energy technological chain. Currently, there are some grounds for believing that the great promise for hydrogen storage can have the use of nanostructures, in particular nanotubes. On the way to solve this problem the possibility of computer simulation of nanotube filling molecular structures is important. This approach allows a relatively inexpensive way to obtain preliminary estimates of the population density of carbon nanotubes, in which their structure is not compromised.

In using the classical molecular dynamics simulations carried out with hydrogen filling single-walled carbon nanotubes by channeling. Correct account of all interactions of particles involved is very important in such calculations. Description of the interaction of atoms of carbon nanotubes to each other, as well as their interaction with hydrogen is carried out using empirical multiple particals potentials of Tersoff-Brenner and their variants. Investigate the extent of deformation of carbon nanotubes when filling it atomic structure and the nature of the damage occurring at the same time. Deformation accompanied by losess and the formation of bonds with the subsequent restructuring of the walls of CNTs, the change of linear dimensions.

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