Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted

JM De Sousa and PAS Autreto and DS Galvao, CHEMICAL PHYSICS LETTERS, 739, 136960 (2020).

DOI: 10.1016/j.cplett.2019.136960

In some of the technological applications (electromechanical oscillators and mechanical actuators for artificial muscles, for instance), carbon nanotubes (CNT) are subjected to large deformations. Although this frequently happens in the air, there are only a few studies about the interaction of deformed CNT with the atmosphere and the dynamics of these processes. We have investigated, through fully atomistic reactive molecular dynamics simulations, the process of hydrogenation of highly twisted CNT. Our results show that the effective hydrogenation ratio is directly related to the twist angle values. This could be used to control the rates of gas absorption in CNT.

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