Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2016.12.019

In this paper, we aim understanding the crosslinking route and the role of interface interactions for achieving superior properties of carbon nanotube (CNT)-reinforced epoxy based nanocomposites by using multi-scale modelling. For this purpose, polymeric epoxy matrices consisting EPON 862 epoxy and TETA hardener molecules are coarse-grained and simulated using the dissipative particle dynamics (DPD) method. Later, periodic structures such as CNTs are coarse-grained as rigid rods and embedded into uncrosslinked mesoscopic polymer system. Reverse-mapping of the atomistic details onto coarse-grained models are carried out to allow further simulations at the atomistic scale using molecular dynamics (MD) by keeping the periodicity of the CNT structure. The mechanism of crosslinking is simulated, neat and CNT-reinforced thermoset nanocomposites with different degrees of crosslinking are reconstructed. Normal stresses in tensile and compressive loading direction up to 0.2% strain is calculated and yield strength (0.2% offset) and compressive/elastic modulus in both normal directions are reported, which match the experimental values as well. Overall, this paper explores a fast and straightforward procedure to bridge periodic mesoscopic structures such as CNTs and their nanocomposites to experimentally tested material properties.