Conference publications

Abstracts

XIX conference

Interaction Of The Low Energy Hydrogen Molecules Flow with Carbon Nanotube Molecular Dynamic Simulation

Stepanov A.V., Filippov G.M.¹

Chuvash state pedagogical unvierstiy named by Yakovlev, physics and mathematics faculty, department of general and theoretical physics, Russia, 428000, Cheboksary, K. Marx street, 38

¹Moscow State Open University (branch) Cheboksary Politechnical Institute, department of Physics, Russia, 428000, Cheboksary, P. Lumumba, street, 8

1 pp. (accepted)

The interaction between the flow of hydrogen molecules with the carbon nanotube (CNT) inthe process of filling the array of carbon nanotubes with hydrogen or transportation of gasthrough the channels of the CNT is considering. It has been used molecular dynamics with a set of of Abel-Terssoff-Brenner potentials [1] adapted for calculations on massively parallel graphics processors (GPU) [2] methods to investigate this system. The model takes into account both the covalent and noncovalent interactions, and also the dynamics of all atoms. These features permit a full analysis of the phase trajectories of the systems being studied; to obtain accurate information about phase transitions, if any of them can take place under the chosen conditions; calculate the main thermodynamic parameters and the statistical characteristics of the system.

References

1. Donald W. Brenner, Olga A. Shenderova, Judith A. Harrison, Steven J. Stuart, Boris Ni, Susan B. Sinnott. A second-generation reactive empirical bondorder (REBO) potential energy expression for hydrocarbons // J. Phys.: Condens. Matter, 14 2002. P.783-802

2. Boreskov A.V., Kharlamov A.A. Technology basics CUDA. - M.: DMK Press, 2011. - 232.

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