This paper reviews recent research studies on the buckling of carbon nanotubes. The structure and properties of carbon nanotubes are introduced to the readers. The various buckling behaviors exhibited by carbon nanotubes are also presented herein. The main factors, such as dimensions, boundary conditions, temperature, strain rate, and chirality, influencing the buckling behaviors are also discussed, as well as a brief introduction of the two most used methods for analyzing carbon nanotubes, i.e., continuum models and atomistic simulations. Summary and recommendations for future research are also given. Finally, a large body of papers is given in the reference section. It is hoped that this paper provides current knowledge on the buckling of carbon nanotubes, reviews the computational methods for determining the buckling loads, and inspires researchers to further investigate the buckling properties of carbon nanotubes for practical applications.

Recent Studies on Buckling of Carbon Nanotubes

Due to their exceptional properties, graphene and hexagonal boron nitride (h-BN) nanofillers are emerging as potential candidates for reinforcing the polymer-based nanocomposites. Graphene and h-BN have comparable mechanical and thermal properties, whereas due to high band gap in h-BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time-consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h-BN-based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h-BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics-based approach along with synergic effects of these nano reinforcements on host polymer matrix.

For further resources related to this article, please visit the WIREs website.

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

The nonlinear mechanical response of carbon nanotubes, referred to as their "buckling" behavior, is a major topic in the nanotube research community. Buckling means a deformation process in which a large strain beyond a threshold causes an abrupt change in the strain energy vs. deformation profile. Thus far, much effort has been devoted to analysis of the buckling of nanotubes under various loading conditions: compression, bending, torsion, and their certain combinations. Such extensive studies have been motivated by (i) the structural resilience of nanotubes against buckling, and (ii) the substantial influence of buckling on their physical properties. In this contribution, I review the dramatic progress in nanotube buckling research during the past few years.

https://www.mdpi.com/1996-1944/5/1/47/pdf

Buckling of Carbon Nanotubes: A State of the Art Review.

Nanomaterials can be incorporated in the synthesis of membrane to obtain mixed-matrix membrane with marked improvement in properties and performance. However, stability and dispersion of the nanomaterials in the membrane matrix, as well as the need to use high ratio of nanomaterials for obvious improvement of membrane properties, remain a major hurdle for commercialization. Hence, this study aims to investigate the improvement of polyamide 6,6 membrane properties with the incorporation of silver nanoparticles decorated on graphene oxide (Ag-GO) nanoplates and at the same time focus is given to the issues above. Graphene oxide nanoplates were synthesized using the modified Hummers' method and decorated with silver before embedded into the polyamide 6,6 matrix. Physicochemical characterizations were conducted on both nanoplates and the mixed-matrix Ag-GO polyamide 6,6 membrane. The issues of Ag agglomeration and leaching were not observed, which could be attributed to the decoration of Ag on GO that helped to disperse the nanomaterials and provided a better anchor point for the attachment of Ag nanoparticles. The synthesized membrane showed marked improvement regarding flux (135% increment) and antifouling (40% lower irreversible fouling), which could be ascribed to the more negative charge of membrane surface (-14 ± 6 to -31 ± 3.8 mV) and hydrophilicity (46% enhancement) of the membranes. With minimal embedment of Ag nanoparticles, the membrane showed superior antibacterial property where the E. coli bacteria could not form a single colony on the membrane surface. Overall, the decoration of Ag on GO nanoplates could be a promising approach to resolve the agglomeration and leaching issues as well as reduce the amount of precious Ag in the synthesis of Ag-GO polyamide 6,6 membrane.

/pdf/enhancing-morphology-and-separation-performance-of-polyamide-wtsog4p1oj.pdf

Enhancing Morphology and Separation Performance of Polyamide 6,6 Membranes By Minimal Incorporation of Silver Decorated Graphene Oxide Nanoparticles.

Molecular dynamics simulations reveal that thermal-induced edge barriers and forces can govern the interlayer interaction of double walled carbon nanotubes. As a result, friction in such systems depends on both the area of contact and the length of the contact edges. The latter effect is negligible in macroscopic friction and provides a feasible explanation for the seemingly contradictory laws of interlayer friction, which have been reported in the literature. The temperature-dependent edge forces can be utilized as a driving force in carbon nanotube thermal actuators, and has general implications for nanoscale friction and contact.

/pdf/thermal-induced-edge-barriers-and-forces-in-interlayer-2zhktjwihc.pdf

Thermal-induced edge barriers and forces in interlayer interaction of concentric carbon nanotubes.

We report that a twisting deformation mode emerges with the rippling in bent multiwalled carbon nanotubes via atomistic simulations. This mode arises from the curvature-induced lattice mismatch, and is energetically favorable. For the nanotubes with larger radii, twisting may enhance the local strain relaxation. Under the thermal fluctuation, the nucleation of defects involves bond breaking and reconstruction due to strain localization. The defective inner tubes undergo the cyclic torsion, resulting in unstable necking and even failure. Prior to fracture, a monatomic chain is formed under the combination of bending and twisting.

Bending induced rippling and twisting of multiwalled carbon nanotubes

We report the full molecular dynamics simulations for fusing the encapsulated fullerene linear chain into a single-walled carbon nanotube when the boron nitride nanopeapods undergo thermal annealing at high temperature. Such supramolecular coalescence inside a one-dimensional confining environment, involving fullerene polymerization and surface reconstruction, is driven by surface and strain energy minimization. The evolution of vacancies and isomerization of carbon rings play the dominant role in the structural transformation. The internal pressure and temperature are crucial for the merging of fullerene molecules and the formation of corrugated carbon nanotube cores. Within the ab initio framework, we investigate the electronic, transport, and magnetic properties of heterostructures after phase transformation. The results indicate that the new phase is metallic due to a core of corrugated carbon nanotube, which provides an electron transport channel. Further analyses of energy bands and spin densities r...

Fullerene Coalescence into Metallic Heterostructures in Boron Nitride Nanotubes: A Molecular Dynamics Study

A multiple time step algorithm, called reversible reference system propagator algorithm, is introduced for the long time molecular dynamics simulation. In contrast to the conventional algorithms, the multiple time method has better convergence, stability and efficiency. The method is validated by simulating free relaxation and the hypervelocity impact of nano-clusters. The time efficiency of the multiple time step method enables us to investigate the long time interaction between lattice dislocations and low-angle grain boundaries.

Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries

We report the direct molecular dynamics simulations for molecular ball bearings composed of fullerene molecules (C60 and C20) and multi-walled carbon nanotubes. The comparison of friction levels indicates that fullerene ball bearings have extremely low friction (with minimal frictional forces of 5.283 × 10−7 and 6.768 × 10−7 nN/atom for C60 and C20 bearings) and energy dissipation (lowest dissipation per cycle of 0.013 and 0.016 meV/atom for C60 and C20 bearings). A single fullerene inside the ball bearings exhibits various motion statuses of mixed translation and rotation. The influences of the shaft's distortion on the long-ranged potential energy and normal force are discussed. The phonic dissipation mechanism leads to a non-monotonic function between the friction and the load rate for the molecular bearings.

/pdf/simulating-fullerene-ball-bearings-of-ultra-low-friction-2ifssjek11.pdf

Simulating fullerene ball bearings of ultra-low friction

We investigate the compressive yielding of Ni single crystals by performing atomistic simulations with the sample diameters in the range of 5nm ∼ 40 nm. Remarkable effects of sample sizes on the yield strength are observed in the nanopillars with two different orientations. The deformation mechanisms are characterized by massive dislocation activities within a single slip system and a nanoscale deformation twining in an octal slip system. A dislocation dynamics-based model is proposed to interpret the size and temperature effects in single slip-oriented nanopillars by considering the nucleation of incipient dislocations.

/pdf/size-dependence-of-dislocation-mediated-plasticity-in-ni-2w4kwjij6w.pdf

Size dependence of dislocation-mediated plasticity in Ni single crystals: molecular dynamics simulations

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