Tuning Interface via Multi-scale Modeling for Superior Carbon Nanotube-polymer Nanocomposites/ Yarns

This study is concerned with finding an improved route to achieve superior properties of carbon nanotube (CNT)-reinforced nanocomposites by designing their interface using multi-scale modeling. CNTs, widely used as fillers in nanocomposites, and polymer epoxy matrices, are coarse-grained and simulated via dissipative particle dynamics. Then, reverse-mapping of the coarse-grained models into atomistic detail is implemented. The crosslinking mechanism is simulated at the atomistic detail and thermoset matrices containing EPON 862 and TETA hardener molecules with different crosslinking degrees are reconstructed. The physical and mechanical properties of nanocomposites are studied at the molecular level so that optimum process and materials parameters, which are tuned in the production of CNTs reinforced composites, can be explored in detail. The overall mechanical response of uncrosslinked and crosslinked matrix and nanocomposites generated from reverse-mapped systems when subjected to mechanical loading is provided by the stress-strain relationship (up to 5% strain) is presented.