Molecular Dynamics Simulation on the Interfacial Behavior of Over-molded Hybrid Fiber Reinforced Thermoplastic Composites.
TL;DR: To understand the bonding mechanism at the heterogeneous interface of hybrid thermoplastic composites, a series of molecular dynamic simulations were conducted and show that the non-bonded interaction energy plays a crucial role during the fracture process of heterogeneous interfaces.
Abstract: Hybrid fiber reinforced thermoplastic composites are receiving important attention in lightweight applications. The fabrication process of hybrid thermoplastic composites is that discontinuous fiber reinforced thermoplastics are injected onto the continuous fiber reinforced thermoplastics by over-molding techniques. The key issue during this process is to get a reliable interfacial bonding strength. To understand the bonding mechanism at the heterogeneous interface of hybrid thermoplastic composites which is difficult to obtain through experimental investigations, a series of molecular dynamic (MD) simulations were conducted in this paper. The influence of processing parameters on the interfacial characteristics, i.e., the distribution of interfacial high-density enrichment areas, radius of gyration, diffusion coefficient and interfacial energy, were investigated during the forming process of a heterogeneous interface. Simulation results reveal that some of molecule chains get across the interface and tangle with the molecules from the other layer, resulting in the penetration phenomenon near the interface zone. In addition, the melting temperature and injection pressure exhibit positive effects on the interfacial properties of hybrid composites. To further investigate the interfacial bonding strength and fracture mechanism of the heterogeneous interface, the uniaxial tensile and sliding simulations were performed. Results show that the non-bonded interaction energy plays a crucial role during the fracture process of heterogeneous interface. Meanwhile, the failure mode of the heterogeneous interface was demonstrated to evolve with the processing parameters.
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295 citations
TL;DR: This approach paves the way for computational screening processes to design, test, and rapidly identify viable surface modifications in silico, which would enable rapid systematic progress in optimizing the match between the carbon fiber treatment and the desired thermoset polymer matrix.
Abstract: Carbon-fiber reinforced composites are ideal light-weighting candidates to replace traditional engineering materials. The mechanical performance of these composites results from a complex interplay of influences operating over several length and time scales. The mechanical performance may therefore be limited by many factors, one of which being the modest interfacial adhesion between the carbon fiber and the polymer. Chemical modification of the fiber, via surface grafting of molecules, is one possible strategy to enhance interactions across the fiber–polymer interface. To achieve systematic improvements in these modified materials, the ability to manipulate and monitor the molecular structure of the polymer interphase and the surface grafted molecules in the composite is essential, but challenging to accomplish from a purely experimental perspective. Alternatively, molecular simulations can bridge this knowledge gap by providing molecular-scale insights into the optimal design of these surface-grafted mo...
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