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A methodology that accurately simulates the brittle behavior of epoxy polymers initiating at the molecular level due to bond elongation and subsequent bond dissociation is presented in this paper. The system investigated in this study comprises a combination of crystalline carbon nanotubes (CNTs) dispersed in epoxy polymer molecules. Molecular dynamics (MD) simulations are performed with an appropriate bond order-based force field to capture deformation-induced bond dissociation between atoms within the simulation volume. During deformation, the thermal vibration of molecules causes the elongated bonds to re-equilibrate; thus, the effect of mechanical deformation on bond elongation and scission cannot be captured effectively. This issue is overcome by deforming the simulation volume at zero temperature-a technique adopted from the concept of quasi-continuum and demonstrated successfully in the authors' previous work. Results showed that a combination of MD deformation tests with ultra-high strain rates at near-zero temperatures provides a computationally efficient alternative for the study of bond dissociation phenomenon in amorphous epoxy polymer. In this paper, the ultra-high strain rate deformation approach is extended to the CNT-epoxy system at various CNT weight fractions and the corresponding bond disassociation energy extracted from the simulation volume is used as input to a low-fidelity continuum damage mechanics (CDM) model to demonstrate the bridging of length scales and to study matrix failure at the microscale. The material parameters for the classical CDM model are directly obtained from physics-based atomistic simulations, thus improving the accuracy of the multiscale approach. [ABSTRACT FROM AUTHOR]

Carbon nanotubes (CNTs) are expected to be ideal reinforcements of composite materials used in aircraft and sports industries due to their high modulus and low density. In the present paper, severe plastic deformation by high pressure torsion (HPT) of powders at elevated temperature (473 K) was employed to achieve both powder consolidation and grain refinement of aluminum-matrix nanocomposites reinforced by 5 vol% CNTs. Before the HPT, the powders were ball milled using planetary ball mill in order to achieve molecular level mixing. Aluminum was treated by the same process for a reference. The HPT processed disk were composed of considerably equilibrium grain boundaries with high misorientation angles. The CNT-reinforced ultrafine grained microstructural features resulted in high strength and good ductility. [ABSTRACT FROM AUTHOR]

Acid treatment and triethylene-tetramine (TETA) modification of multi-walled carbon nanotubes (MWCNTs) purposing to attain better dispersibility and stronger interfacial bonding between MWCNTs and epoxy matrix have been carried out in this paper. The epoxy and MWCNTs/epoxy composites were produced by cast molding method. Stress–strain curves show that TETA-MWCNTs/epoxy hold the greatest toughness of all samples with 0.5 wt.% nanoparticles. The Young’s modulus of TETA-MWCNTs/epoxy has a significant increase about 38% compared to the neat epoxy, while the Young’s modulus of unmodified MWCNTs/epoxy or acid-modified MWCNTs/epoxy has a bit of decrease. Tensile and impact strength tests reflect that TETA-MWCNTs reinforced epoxy composites have an obvious improvement of tensile strength about 30% and an enhancement of impact strength over 34% compared to the pure epoxy composites with only 0.5 wt.% loading of TETA-MWCNTs. Scanning electron microscopy images of fractured surface of MWCNTs/epoxy indicate homogeneous dispersibility of TETA-MWCNTs and strong interfacial adhesion between the TETA-MWCNTs and the epoxy in the MWCNTs/epoxy composite. [ABSTRACT FROM AUTHOR]