A continuum-discrete multiscale coupling method for pristine and defected single-walled carbon nanotubes

Wang, Xiangyang; Qi, Huibo; Chen, Xueye; Bi, Junying; Zhou, Huawei; Liu, Zhiyi

doi:10.1016/j.apm.2022.06.034

Cited by 2 publications

(1 citation statement)

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“…As mentioned above, MD simulations can track every atom's motion and exactly characterize the details of subtle local deformation; however, the calculations are very time-consuming, and studies are limited in small size; continuum models cannot fully include the accurate physics of discrete nanostructures and cannot precisely capture the complex interlayer vdW interactions of DWCNTs. To avoid these drawbacks, ACC models are developed for SWCNTs [33] and biomembrane [34], respectively. The MLS approximation is used for linking discrete atomic lattices and the virtual continuum counterparts, and the intrinsic physics laws involved in atomic structures can be accurately mapped into the continuum models.…”

Section: Acc Model For Defective Dwcntsmentioning

confidence: 99%

A study on the effect of defects on the buckling of double-walled carbon nanotubes under compression based on a new atomic-continuum coupling method

Wang,

Qi,

et al. 2024

Mathematics and Mechanics of Solids

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An atomic-continuum coupling (ACC) method is developed for the nonlinear mechanical analysis of defective double-walled carbon nanotubes (DWCNTs). The moving least squares (MLS) approximation is resorted to bridge the fully atomic discrete structures of defective DWCNTs and the corresponding virtual continuum solids. The intrinsic mechanic laws implied in nanostructures can be accurately mapped into the mechanical governing equations of the continuum models. Based on ACC method, a numerical computational scheme is developed for predicting the buckling and contact behaviors of defective DWCNTs, which do not need any numerical integration method to calculate potential functional and its derivatives. The numerical tests show that this method can furnish good predictions even with a small number of nodes. It is found that Stone–Wales (SW) defects can lead to greatly decrease in the buckling properties of DWCNTs. In contrary, the complex interlayer van der Waals (vdW) interactions can enhance the buckling resistance of DWCNTs.

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Section: Acc Model For Defective Dwcntsmentioning

confidence: 99%