Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted

被引：6
|
作者：
De Sousa, J. M. [1 ]
Autreto, P. A. S. [2 ]
Galvao, D. S. [3 ,4 ]
机构：
[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
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 739卷
基金：
巴西圣保罗研究基金会;
关键词：
Carbon nanotubes; Reactive molecular dynamics; Hydrogenation; CHEMICAL-REACTIVITY; FORCE-FIELD; ELECTRONICS; GAS; PREDICTIONS; SENSORS; REAXFF; OXYGEN; PHASE;
D O I：
10.1016/j.cplett.2019.136960
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：6
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