A snapshot of a polymer nanocomposite confined between two sticky walls. The first monomers of the polymer chains, represented as grey beads, are grafted to the top and bottom walls, while the spherical NPs are homogeneously dispersed in the matrix.
Tensile stress as a function of strain for systems S1, S2, S3, and S4 (left) and S1, S3, S5, and S6 (right). For a description of their composition, see Table II.
Snapshots from a tensile test (system S4). Colors are as in Fig. 1.
Stress at failure as a function of loading for PNCs containing medium size spherical NPs. Lines are only guides for the eye.
Stress as a function of strain for systems containing either spherical, triangular or rod-like nanoparticles at 15% mass loading. The inset shows the maximum stress at failure for systems containing spherical, triangular or rod-like nanoparticles at 15% loading and for triangular and rod-like nanoparticle setups at 27% loading.
Tensile stress as a function of strain for PNCs containing different lengths of rod-like NPs and spherical NPs at 27% loading.
Void distribution before and during the tensile test of the system S4. The grey beads represent the polymer chains and the NPs and the yellow beads represent the voids inside the PNC matrix. The left snapshot is taken before the tensile test begins, the middle one during the elastic phase and the right one during cavitation.
Total and relative number of contacts during the tensile test of the system S4. Dashed lines indicate, from left to right, the start of the tensile test and the mechanical failure of the nanocomposite.
Potential parameters. Energy units for ε are eV and units of length for σ and r are Å. Force constants are expressed in eV/Å.
Compositions of the systems studied to highlight the role of the NP size on the mechanical performance of the PNC. In S2, S3, and S4 the nanoparticles have different sizes but fixed mass loading. In S3, S5, and S6 the nanoparticles have different sizes and loadings but their surface area is the same.
The influence of the mass of the spherical nanoparticles on the stress at failure. The default density ρ is the density of a chain monomer. The stresses at failure are expressed in 10−3 eV/Å.
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