Faculty of Mechanical Engineering, University Campus 2, University of Guilan, Rasht, Iran.
Faculty of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran.
J Mol Graph Model. 2021 May;104:107843. doi: 10.1016/j.jmgm.2021.107843. Epub 2021 Jan 16.
In this paper, quantum and molecular mechanics are used to study the quantum effects of fine scaling on the buckling strength of multi-walled carbon nanotubes (MWCNTs), as well as the effects of changes in length, diameter, chirality, wall number and length-to-diameter ratio of the structure under torsional loading. To this end, the total potential energy of the system is calculated with the consideration of both bond stretching and bond angular variations. The density functional theory (DFT) along with the generalized gradient approximation (GGA) function is used to obtain the relevant elastic constants of the nanotubes. The study shows that the quantum effects of fine scaling cause more buckling strength of the structure against external torsional loadings. Also, with any longitudinal change as well as the changes in the structural arrangement that reduce the quantum effects of fine scaling, the strength of the structure decreases sharply.
本文运用量子力学和分子力学研究了精细缩放对多壁碳纳米管（MWCNTs）屈曲强度的量子效应，以及在扭转载荷下结构的长度、直径、手性、层数和长径比变化对其的影响。为此，考虑到键拉伸和键角变化，计算了系统的总势能。采用密度泛函理论（DFT）结合广义梯度近似（GGA）函数，得到了纳米管的相关弹性常数。研究表明，精细缩放的量子效应导致结构对外部扭转载荷的屈曲强度更大。此外，随着任何纵向变化以及减少精细缩放量子效应的结构排列变化，结构的强度会急剧下降。
