Abstract
By employing coarse-grained molecular dynamics simulation, we simulate the spatial organization of the polymer-grafted nanoparticles (NPs) in homopolymer matrix and the resulting mechanical performance, by particularly regulating the grafted chain length and flexibility. The morphologies ranging from the agglomerate, cylinder, sheet, and string to full dispersion are observed, by gradually increasing the grafted chain length. The radial distribution function and the total interaction energy between NPs are calculated. Meanwhile, the stress–strain behavior of each morphology and the morphological evolution during the uniaxial tension are simulated. In particular, the sheet structure exhibits the best mechanical reinforcement compared to other morphologies. In addition, the change of the grafted chain flexibility to semi-flexibility leads to the variation of the morphology. We also find that at long grafted chain length, the stress–strain behavior of the system with the semi-flexible grafted chain begins to exceed that of the system with the flexible grafted chain, attributed to the physical inter-locking interaction between the matrix and grafted polymer chains. A similar transition trend is as well found in the presence of the interfacial chemical couplings between grafted and matrix polymer chains. In general, this work is expected to help to design and fabricate high performance polymer nanocomposites filled with grafted NPs with excellent and controllable mechanical properties.
Highlights
Polymer nanocomposites (PNCs) filled with various kinds of nanoparticles (NPs) have been a hot topic in academia and industry because of the promising mechanical, electrical, and thermal properties;gas permeability; and so on [1,2,3]
Through the rheology analysis of polymer-grafted NPs filled polymer nanocomposites, Moll et al [3] found that the formation of a transient, long-lived, percolating polymer–NPs network with the NPs serving as the network junctions contributes to the maximum mechanical reinforcement
We fix the loading of the NPs and the number of the grafted polymer chains, and we aim to simulate all the possible morphologies formed by the grafted NPs in the same homopolymer matrix and the resulting mechanical properties by varying the grafted chain length and flexibility, in hopes of providing scientific guidance for the fabrication of PNCs with excellent and tunable mechanical properties with significant practical applications
Summary
Polymer nanocomposites (PNCs) filled with various kinds of nanoparticles (NPs) have been a hot topic in academia and industry because of the promising mechanical, electrical, and thermal properties;gas permeability; and so on [1,2,3] This is realized by combining the functionality of NPs with the good processability of polymers. Through the rheology analysis of polymer-grafted NPs filled polymer nanocomposites, Moll et al [3] found that the formation of a transient, long-lived, percolating polymer–NPs network with the NPs serving as the network junctions contributes to the maximum mechanical reinforcement They studied the effect of the shear flow on the morphological evolution of the assembles of grafted spherical NPs [18]. We fix the loading of the NPs and the number of the grafted polymer chains, and we aim to simulate all the possible morphologies formed by the grafted NPs in the same homopolymer matrix and the resulting mechanical properties by varying the grafted chain length and flexibility, in hopes of providing scientific guidance for the fabrication of PNCs with excellent and tunable mechanical properties with significant practical applications
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