Role of the Carbon Nanotube Junction in the Mechanical Performance of Carbon Nanotube/Polyethylene Nanocomposites: A Molecular Dynamics Study.

Carbon nanotube (CNT)-based networks are promising reinforcements for polymer nanocomposites without the issue of CNT agglomeration. In this study, the CNT junction, a vital and representative structure of CNT-based networks, was applied as the reinforcement of the polyethylene (PE) matrix. The tensile properties of the CNT-junction/PE nanocomposite were investigated via molecular dynamics (MD) simulations and compared with those of pure PE matrix and conventional CNT/PE nanocomposites. The CNT junction was found to significantly increase the mechanical properties of the PE matrix. The Young's modulus, yield strength, and toughness rose by 500%, 100%, and 200%, respectively. This mechanism is related to the enhanced interfacial energy, which makes the polymer matrix denser and stimulates the bond and angle deformations of the polymer chains. Furthermore, the CNT junction demonstrated a more profitable reinforcement efficiency compared to conventional straight CNTs in the PE matrix. Compared to the ordinary CNT/PE model, the improvements in the Young's modulus and toughness induced by the CNT junction were up to 60% and 25%. This is attributed to the reduced mobility induced by the geometry of the CNT junction and stronger interfacial interactions provided by the Stone-Wales defects of the CNT junction, slowing down the void propagation of the nanocomposite. With the understanding of the beneficial reinforcing effect of the CNT junction, this study provides valuable insights for the design and application of CNT-based networks in polymer nanocomposites.

Understanding the Mechanism of the Structure-Dependent Mechanical Performance of Carbon-Nanotube-Based Hierarchical Networks from a Deformation Mode Perspective.

Carbon nanotube (CNT)-based networks have wide applications, in which structural design and control are important to achieve the desired performance. This paper focuses on the mechanism behind the structure-dependent mechanical performance of a CNT-based hierarchical network, named a super carbon nanotube (SCNT), which can provide valuable guidance for the structural design of CNT-based networks. Through molecular dynamic (MD) simulations, the mechanical properties of the SCNTs were found to be affected by the arrangement, length and chirality of the CNTs. Different CNT arrangements cause variations of up to 15% in the ultimate tensile strains of the SCNTs. The CNT length determines the tangent elastic modulus of the SCNTs at the early stage. Changing the CNT chirality could transform the fracture modes of the SCNT from brittle to ductile. The underlying mechanisms were found to be associated with the deformation mode of the SCNTs. All the SCNTs undergo a top-down hierarchical deformation process from the network-level angle variations to the CNT-level elongations, but some vital details vary, such as the geometrical parameters. The CNT arrangement induces different deformation contributors of the SCNTs. The CNT length affects the beginning point of the CNT elongation deformation. The CNT chirality plays a crucial role in the stability of the junction's atomic topology, where the crack propagation commences.

The Controllable Mechanical Properties of Coiled Carbon Nanotubes with Stone-Wales and Vacancy Defects.

Coiled carbon nanotubes (CCNTs) as a promising nanometer scale spring are investigated for the effect of the defects on the tensile mechanical properties of CCNTs by using molecular dynamics (MD) simulations. Six samples of defective CCNTs are constructed by introducing the defects in the different positions. The results show an obvious decrease in the spring constant and elastic limit of defective CCNTs, which results in the lower energy storage ability during the elastic range compared with the perfect CCNTs. However, the defected CCNTs exhibit better ductility (138.9%) and higher energy absorbing ability (1539.93 J/g) during the fracture process since introduced defects change the deformation pattern. Furthermore, among the defected CCNTs, the stiffness (1.48~1.93 nN/nm), elastic limit (75.2~88.7%), ductility (108.5~138.9%), and deformation pattern can be adjusted by changing the position or the type of defects. This study firstly provides insight into the effects of Stone-Wales (SW) and vacancy defects on the mechanical properties of CCNTs, and the obtained results are meaningful for designing CCNTs with specified properties by introducing defects.

Mechanism of near-field optical nanopatterning on noble metal nano-films by a nanosecond laser irradiating a cantilevered scanning near-field optical microscopy probe.

To overcome the diffraction limit, a laser irradiating cantilevered scanning near-field optical microscopy (SNOM) probe has been used in near-field optical nanopatterning. In this paper, the mechanism of nanopatterning on noble metal nano-films by this technique is investigated by the finite element method. It is proposed that the main mechanism of this phenomenon is the melt and reshaping of the nano-film under the SNOM tip. The melt is caused by the surface plasmon polariton-assisted enhancement and restriction within the SNOM tip aperture. The impacts of the gap g between the tip and substrate and the polarization of the laser are further analyzed.

Fabrication of nanostructure on Au nano-film by nanosecond laser coupled with cantilevered scanning near-field optical microscopy probe.

Diffraction limit has been the constraint of the nanostructure fabrication. Because the scanning near-field optical microscopy (SNOM) can work in the evanescent near-field region, its application in nano-processing has received extensive attention from researchers globally. In this paper, we combined nanosecond laser with cantilevered SNOM probe. Utilizing the high precision of the confinement and enhancement effect of probe tip and the high instantaneous energy of the laser, we realized nanostructure fabrication andin situdetection on Au nano-film. Feature sizes down to 47 nm full width at half maximum were fabricated. We investigated the laser propagation through the SNOM tip aperture and the light field intensity distribution on the surface of substrate theoretically. The calculation results demonstrate that the laser is highly restricted within the SNOM aperture and enhanced on the exit plane at the rim of aperture. After the transmission, the light field intensity distribution on the surface of the Au nano-film was enhanced due to the localized surface plasmon resonance. The thermal distribution on the surface of Au nano-film indicates that the peak of the temperature distribution appeared at the surface right underneath the center of the aperture. It is proved that the simulation results are consistent with the experimental results.

Influence of Defect Number, Distribution Continuity and Orientation on Tensile Strengths of the CNT-Based Networks: A Molecular Dynamics Study.

Networks based on carbon nanotube (CNT) have been widely utilized to fabricate flexible electronic devices, but defects inevitably exist in these structures. In this study, we investigate the influence of the CNT-unit defects on the mechanical properties of a honeycomb CNT-based network, super carbon nanotube (SCNT), through molecular dynamics simulations. Results show that tensile strengths of the defective SCNTs are affected by the defect number, distribution continuity and orientation. Single-defect brings 0 ~ 25% reduction of the tensile strength with the dependency on defect position and the reduction is over 50% when the defect number increases to three. The distribution continuity induces up to 20% differences of tensile strengths for SCNTs with the same defect number. A smaller arranging angle of defects to the tensile direction leads to a higher tensile strength. Defective SCNTs possess various modes of stress concentration with different concentration degrees under the combined effect of defect number, arranging direction and continuity, for which the underlying mechanism can be explained by the effective crack length of the fracture mechanics. Fundamentally, the force transmission mode of the SCNT controls the influence of defects and the cases that breaking more force transmission paths cause larger decreases of tensile strengths. Defects are non-negligible factors of the mechanical properties of CNT-based networks and understanding the influence of defects on CNT-based networks is valuable to achieve the proper design of CNT-based electronic devices with better performances.

Mechanism of nanostructure processing on Au and Ag nano-film by a nanosecond laser illuminating cantilevered scanning near-field optical microscopy tip.

Nanostructure processing by a laser illuminating cantilevered scanning near-field optical microscopy (SNOM) tip is a novel technology that has received extensive attention from researchers. In this paper, theoretical investigations of the mechanism for nanostructure fabrication on Au and Ag nano-film by this technology are realized by the finite element method. The light field intensity and temperature distribution on Au and Ag surfaces at the near-field of the SNOM tip apex after illumination is simulated. The results reveal that the laser is restricted and enhanced within the SNOM tip aperture during illumination. Locally excited surface plasmon polaritons, which induce near-field enhancement on the Au and Ag nano-film at the vicinity of the aperture, are significant for nanostructure fabrication. The impacts of several parameters such as aperture width w, gap between the apex and substrate g, and the initial electric field intensity |E0| of the laser on the temperature of the Au and Ag substrate surfaces during fabrication are deeply studied. It reveals that the surface temperature depends on both the enhancement of the light field intensity and the transmitted laser. The enhancement is dominant in affecting temperature when the gap is small, while the transmittance becomes the main factor influencing the surface temperature with the increase of the gap.

Micro-Mechanism of Interfacial Separation and Slippage of Graphene/Aluminum Nanolaminated Composites.

Due to their excellent properties and two-dimensional geometry, graphenes (Grs) have been widely used as reinforced fillers in graphene/aluminum nanolaminated composite (GANC). The separation and slippage behavior of the GANC is highly dependent on the interfacial properties between Gr and aluminum (Al). In this study, two interfacial failures of GANCs, i.e., pull-up failure and pull-out failure, were investigated using a molecular dynamics (MD) method. The effects of the crystal orientation of single-crystal Al component and the geometry of the Gr component on the normal and shear interfacial properties of the GANC were examined. It was evident that the interfacial pull-up resistance resulted from the atomic forces of all the atoms at the interface, whereas the interfacial shear force during pull-out stems from the atomic forces of the atoms at the crack tip. In addition, the studies revealed that the interface bonding strength between the Gr and Al was sensitive to both the crystal orientation of the Al and the environmental temperature. Finally, the cohesive law was used to describe the interfacial behavior of the Gr and Al, providing the interfacial data for the finite element modeling of composites with Gr and Al interface.

An ordinary state-based peridynamic model for the fracture of zigzag graphene sheets.

This study develops an ordinary state-based peridynamic coarse-graining (OSPD-CG) model for the investigation of fracture in single-layer graphene sheets (SLGS), in which the peridynamic (PD) parameters are derived through combining the PD model and molecular dynamics (MD) simulations from the fully atomistic system via energy conservation. The fracture failure of pre-cracked SLGS under uniaxial tension is studied using the proposed PD model. And the PD simulation results agree well with those from MD simulations, including the stress-strain relations, the crack propagation patterns and the average crack propagation velocities. The interaction effect between cracks located at the centre and the edge on the crack propagation of the pre-cracked SLGS is discussed in detail. This work shows that the proposed PD model is much more efficient than the MD simulations and, thus, indicates that the PD-based method is applicable to study larger nanoscale systems.

Ionic Adsorption and Desorption of CNT Nanoropes.

A nanorope is comprised of several carbon nanotubes (CNTs) with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment.