Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
复制标题
扭转下超厚多壁碳纳米管的有效粗粒度模拟
DOI：
10.1063/1.3074285
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发表时间：
2009
影响因子：
3.2
通讯作者：
Sulin Zhang
中科院分区：
文献类型：
--
作者：
Jian Zou;X. R. Huang;M. Arroyo;Sulin Zhang
多壁碳纳米管（MWCNTs）在扭转和超过屈曲点时，会形成周期性的波纹状形貌。在这里，我们表明，扭转波纹变形可以准确地描述一个简单的正弦形状函数。结合这一观察与几何优化，我们开发了一个有效的粗粒度模型，再现复杂的非线性力学响应下的大规模原子模拟预测扭转厚多壁碳纳米管。此外，该模型使我们能够模拟其他粗粒度方法无法实现的超厚管道。有了这个有效的粗粒度模型，我们从一个充满活力的分析表明，波纹变形是一个结果，在平面应变能松弛，处罚层间货车德瓦尔斯相互作用能的增加。我们的模拟结果表明，多达100层的多壁碳纳米管的扭转响应近似遵循一个简单的双线性定律，和扭转刚度的比例在预...
Under torsion and beyond the buckling point, multi-walled carbon nanotubes (MWCNTs) develop a periodic wave-like rippling morphology. Here, we show that torsional rippling deformations can be accurately described by a simple sinusoidal shape function. Combining this observation with the geometry optimization, we develop an effective coarse-grained model that reproduces the complex nonlinear mechanical responses of thick MWCNTs under torsion predicted by large-scale atomistic simulations. Furthermore, the model allows us to simulate super-thick tubes, inaccessible by other coarse-grained methods. With this effective coarse-grained model, we show from an energetic analysis that the rippling deformation is a result of in-plane strain energy relaxation, penalized by the increase in the interlayer van der Waals interaction energy. Our simulations reveal that the torsional response of MWCNTs with up to 100 layers approximately follows a simple bilinear law, and the ratio of the torsional rigidities in the pre- ...