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Buckling and post-buckling analysis of single wall carbon nanotubes using molecular mechanics

机译:单壁碳纳米管使用分子力学屈曲和后屈曲分析

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This paper deals with a numerical model for the buckling and post-buckling analysis of single-wall carbon nanotubes. Reasons of efficiency lead to the choice of a simple molecular statics model, wherein binary, ternary and quaternary atomic interactions are accounted for and described using Morse and cosine potential functions. The equations of the model are discussed in depth and the parameters of the potential functions are justified in the light of a comparison with ab-initio results. Several case studies regarding zigzag and armchair tubes of different aspect ratios, under compression, bending and torsion, are addressed with the aim of investigating the efficacy of the model and the role of the quaternary interactions, in contexts of both global and local behaviours.
机译:本文涉及单壁碳纳米管屈曲和后屈曲分析的数值模型。效率的原因导致选择简单的分子统计学模型,其中使用莫尔斯和余弦潜在功能占据了二进制,三元和四元的原子相互作用。模型的方程在深度中讨论,函数函数的参数鉴于与AB-Initio结果的比较进行了典范。关于不同纵横比的曲折和扶手管,在压缩,弯曲和扭转下的几种情况研究是解决了模型和第四纪互动的作用,在全球和地方行为的背景下的效果。

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