Safaei B, Naseradinmousavi P, Rahmani A
Young Researchers and Elite Club, Electronic Branch, Islamic Azad University, Tehran, Iran.
Department of Mechanical Engineering, San Diego State University (SDSU), San Diego, CA 92115, USA.
J Mol Graph Model. 2016 Apr;65:43-60. doi: 10.1016/j.jmgm.2016.02.001. Epub 2016 Feb 15.
In the present paper, an analytical solution based on a molecular mechanics model is developed to evaluate the elastic critical axial buckling strain of chiral multi-walled carbon nanotubes (MWCNTs). To this end, the total potential energy of the system is calculated with the consideration of the both bond stretching and bond angular variations. Density functional theory (DFT) in the form of generalized gradient approximation (GGA) is implemented to evaluate force constants used in the molecular mechanics model. After that, based on the principle of molecular mechanics, explicit expressions are proposed to obtain elastic surface Young's modulus and Poisson's ratio of the single-walled carbon nanotubes corresponding to different types of chirality. Selected numerical results are presented to indicate the influence of the type of chirality, tube diameter, and number of tube walls in detailed. An excellent agreement is found between the present numerical results and those found in the literature which confirms the validity as well as the accuracy of the present closed-form solution. It is found that the value of critical axial buckling strain exhibit significant dependency on the type of chirality and number of tube walls.
在本文中，基于分子力学模型开发了一种解析解，用于评估手性多壁碳纳米管（MWCNT）的弹性临界轴向屈曲应变。为此，在考虑键拉伸和键角变化的情况下计算系统的总势能。采用广义梯度近似（GGA）形式的密度泛函理论（DFT）来评估分子力学模型中使用的力常数。在此之后，基于分子力学原理，提出了明确的表达式，以获得对应于不同手性类型的单壁碳纳米管的弹性表面杨氏模量和泊松比。给出了选定的数值结果，详细说明了手性类型、管径和管壁数量的影响。发现本文的数值结果与文献中的结果非常吻合，这证实了本文封闭形式解的有效性和准确性。发现临界轴向屈曲应变的值对手性类型和管壁数量有显著依赖性。
