Experimental results have shown that graphitizated carbon nanofibers initiate crystallization in R-BAPB polyimides twice as fast as single-wall carbon nanotubes (CNT) leading to the hypothesis that nanofiller curvature influences polyimide crystallization. Therefore, atomistic molecular-dynamics simulations have been performed for R-BAPB in the presence of a flat graphene sheet and the results were compared with those obtained in the presence of a small-radius CNT. The polyimide chain segments tend to lie parallel to the nanofiller surface and this tendency is stronger and the segments are closer to the graphene surface than to the CNT one. Moreover, the density of the polyimide in the near-surface layer is higher for composites filled with graphene than with CNT. This confirms the assumption that the nanofiller surface curvature is indeed a factor influencing the polymer patterning structure, and that a smaller curvature (i.e. flat surface) provides an enhanced initiation of polymer ordering.
A IntroductionOne of the most promising ways to improve the performance of polymeric materials consists of developing polymer composites.1-3 Signicant changes aer addition of a ller are inuenced by the polymer and ller properties, but also by the interface interactions between both components. The use of nanoscalereinforcing llers leading to a considerable increase in the interaction area between the composite components has driven the interest of researchers in last years.4-11 Allotropic carbon compounds (carbon black, fullerenes, single-and multiwall nanotubes, nanobers and graphene sheets) are among the popular nanollers. 4,7,9,[11][12][13][14][15][16][17] Polymers with a relatively simple or complicated molecular structure have been and are currently used as matrices in nanocomposite materials. 4,[17][18][19] By combining different types of matrices and nanollers, it is possible to obtain composites with a wide range of physical properties. In some cases, a nanoller can initiate the crystallization of the polymer matrix, 18,20-25 signicantly accelerating the formation of crystallites, or even initiating their formation in the polymer under conditions which do not normally favor the crystallization, as in the case of ODPA-P3 polyimide.26 Crystallization of a polymer matrix in a nanocomposite may signicantly impact its mechanical and thermophysical properties, which should be taken into account when developing new composite materials.18,27,28 The advantage of using nanoparticles for initiation of crystallization is that the formation of a large number of nanoscale crystallites improves the strength of the nanocomposite preventing the typical failure on the boundary area between crystalline regions, thus improving the performance of the material. Therefore, the question arises on how the physical properties of carbon nanollers affect the initiation of crystallization in semicrystalline thermoplastic matrices.Yudin et al. 17,[23][24][25]29 investigated the crystallization initiation of the semicrystalline ther...