Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted

Autor(es)

De Sousa, J. M. ^[1] ; Autreto, P. A. S. ^[2] ; Galvao, D. S. ^{[3, 4]}

Afiliação do(s) autor(es)

^[1] Inst Fed Piaui IFPI, BR-64770000 Sao Raimundo Nonato, Piaui - Brazil

^[2] Fed Univ ABC UFABC, Ctr Nat & Human Sci CCNH, BR-09210580 Santo Andre, SP - Brazil

^[3] Univ Campinas UNICAMP, Appl Phys Dept, BR-13083959 Campinas, SP - Brazil

^[4] Univ Campinas UNICAMP, Ctr Computat Engn & Sci, BR-13083959 Campinas, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 739, JAN 2020.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs