At the nanoscale system, the efficiency of carbon nanotube (CNT) reinforcement between the CNTs and polymer matrices in terms of interfacial load transferring is assessed for both nonfunctionalized and functionalized interfaces. The simulations of the mechanical properties (stress-strain) of polyethylene (PE)/CNT nanocomposites by the molecular dynamics are currently an area of discussion in the literature. In this work, PE considered as a thermoplastic material is studied, in which the characterization of its nanoscale load transfer has been carried out through the classification of representative nanoscale interface elements for nonfunctionalized CNTs for the diverse values of lengths and diameters. First, the main evaluations based on the density functional theory and the molecular dynamics method were used with the aim to examine the effect of PE monomers. Then, the effect of the diameter of CNTs with nonfunctionalization content on the electronic and mechanical properties of single-walled carbon nanotubes was examined. The findings reveal that the density of states highlights the absence of orbital hybridization between the PE monomers and nanotubes, whereas the Mulliken charge analysis depicts that the PE polymer produces a positive charge that is directly proportional to the number of monomers with many chains of PE and different diameters of CNTs. The decrease in diameters implies an increase in nanocomposites stress. In addition, the results show that the reinforcements in the longitudinal direction are more promising than those in the transverse direction.
Nanocomposites with polymer matrix are reinforced by SWNTs, one identified as excellent candidates for applications: electronics, photovoltaics, and mechanics.In this direction this work presents a study of the interactions of the composite carbon nanotubes/polymers. In the first part, the effects of functionalization and chirality (the length and the diameter) of the nanotubes on the Young modulus and on interaction energies, one simulated and determined by molecular dynamics, and DFT hile basing itself on physical model R.V.E of the nanocomposites SWNT/ polyethylene. Results of interaction energies and of the Young modulus (longitudinal and transverse) validate the tendency of the experimental results reported in the literature. An increase of lengths and a reduction in the diameters of the nanotubes imply an increase in interaction energies and of the Young modulus, which means good mechanical behavior nanocomposites.
Keywords Carbone nanotube • SWNT • RVE • DFT polyethylene • Elastic and mechanical properties • Young modulus
Nomenclature
AFMAtomic force microscope (microscope a force atomique) CVD Chemical vapor deposition (dépôt chimique en phase vapeur) DFT Density functional theory (théorie de la fonctionnelle de densité) LDA Local density approximation (approximation densité locale)
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