• Tribology and Lubricants
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• v.36 no.5
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• pp.290-296
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• 2020

When two layers of carbon nanotube (CNT) arrays are loaded to mate, the free ends of individual CNTs come into contact at the interface of the two layers. This leads to a higher contact resistance due to a smaller contact region. However, when the free CNT ends of one array penetrate into the mating array, the contact region increases, effectively lowering the contact resistance. To explore the penetration of mating CNTs, we perform molecular dynamic simulations of a simple unit cell model, incorporating four CNTs in the lower array layer coupled with a single moving CNT on the upper layer. The interaction with neighboring CNTs is modelled by long-range carbon bond order potential (LCBOP I). The model structure is optimized by energy minimization through the conjugate gradient method. A NVT ensemble is used for maintain a room temperature during simulation. The time integration is performed through the velocity-Verlet algorithm. A significant vibrational motion of CNTs is captured when penetration is not available, resulting in a specific vibration mode with a high frequency. Due to this vibrational behavior, the random behaviors of CNT motion for predicting the penetration are confirmed under the specific gap distances between CNTs. Thus, the probability of penetration is examined according to the gap distance between CNTs in the lower array and the aspect ratio of CNTs. The penetration is significantly affected by the vibration mode due to the van der Waals forces between CNTs.

• Korean Journal of Materials Research
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• v.20 no.9
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• pp.478-482
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• 2010

A series of molecular dynamic (MD), finite element (FE) and ab initio simulations are carried out to establish suitable modeling schemes for the continuum-based analysis of aluminum matrix nanocomposites reinforced with carbon nanotubes (CNTs). From a comparison of the MD with FE models and inferences based on bond structures and electron distributions, we propose that the effective thickness of a CNT wall for its continuum representation should be related to the graphitic inter-planar spacing of 3.4${\AA}$. We also show that shell element representation of a CNT structure in the FE models properly simulated the carbon-carbon covalent bonding and long-range interactions in terms of the load-displacement behaviors. Estimation of the effective interfacial elastic properties by ab initio simulations showed that the in-plane interfacial bond strength is negligibly weaker than the normal counterpart due to the nature of the weak secondary bonding at the CNT-Al interface. Therefore, we suggest that a third-phase solid element representation of the CNT-Al interface in nanocomposites is not physically meaningful and that spring or bar element representation of the weak interfacial bonding would be more appropriate as in the cases of polymer matrix counterparts. The possibility of treating the interface as a simply contacted phase boundary is also discussed.