Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires

Polymer nanocomposites (PNCs) are widely used in automobile tire manufacturing industry. Concerning the long-standing energy crisis, designing and fabricating PNCs with both high strength and low energy consumption has gained numerous scientific interests. Inspired by nanoparticle-based supramolecular materials, the processed nanoparticles (NPs), as one of the synthetic monomers to build polymer chains, can essentially enhance the strength and stability of the filler network, thus achieving high strength and low energy consumption in the novel PNCs. Herein, in contrast to traditional filling methods, the novel PNCs were constructed by embedding nanoparticles into polymer chains through coarse-grained molecular dynamics simulations. The structural, dynamic, mechanical and viscoelastic properties influenced by the content and size of the NPs are systematically explored. Compared to traditional polymer nanocomposites (tPNC), this novel PNCs exhibits a relatively higher glass transition temperature (T_g) at the same content of the NPs, attributed to the constraint of the NPs chemically bonded onto the chain backbone. By calculating the number of neighbor NPs and polymer beads around each NP, this novel PNCs possess a much better dispersion of NPs and a thicker interfacial polymer adsorbed layer than that of tPNC system. Interestingly, the formation of a zigzag-interlock structure with an intermediate strength, namely between the physical and chemical interaction, allows for a more prominent mechanical reinforcing efficiency than tPNC. Moreover, the NP size and the crosslink density play an important role in tailoring the mechanical properties. Finally, the dynamic mechanical properties of this novel PNCs, such as the loss factor and hysteresis loss, exhibit a much smaller energy dissipation than those of the tPNC, which is attributed to much lower friction between NPs-polymer brought by the more stable filler network. In general, our work confirms that this novel PNCs is an excellent candidate to exceed the traditional PNC by possessing a more significant nano-reinforcing effect and a much less dynamic hysteresis, opening a good avenue for the design and fabrication of next-generation elastomer nanocomposites tailored for green automobile tires.