标题： 扭曲碳纳米管的加氢动力学 显示英文标题

标题： Hydrogenation Dynamics of Twisted Carbon Nanotubes

摘要： 碳纳米管（CNTs）是纳米技术中最重要的材料之一。 在一些技术应用中（例如电磁机械振荡器和人工肌肉的机械致动器），需要对它们施加大的形变。 尽管这在空气中经常发生，但关于变形的CNTs与大气的相互作用的研究却很少，这些过程的动力学尚未被研究。 在本工作中，我们通过完全原子反应分子动力学模拟，研究了高度扭曲的CNTs的氢化过程。 我们的结果表明，氢化有效率直接与管子的扭曲角度值相关，并可能导致具有明确图案的扭曲管断裂（类似开拉链）。 我们的结果还表明，这些断裂过程可以被用来可控地生产石墨烯纳米带。 显示英文摘要

摘要： Carbon Nanotubes (CNTs) are one of the most important materials in nanotechnology. In some of their technological applications (electromechanical oscillators and mechanical actuators for artificial muscles, for instance), it is necessary to subject them to large deformations. Although this frequently happens in air, there are only few studies about the interaction of deformed CNTs with the atmosphere and the dynamics of these processes has not yet been addressed. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the process of hydrogenation of highly twisted CNTs. Our results show that hydrogenation effective ratio is directly related to the tube twist angle values and can lead to twisted tube fractures with well defined patterns (unzip-like). Our results also show that these fracture processes can be exploited to controllably produce graphene nanoribbons.