Stress-strain behavior of block-copolymers and their nanocomposites filled with uniform or Janus nanoparticles under shear: a molecular dynamics simulation

L Wang and HJ Liu and FZ Li and JX Shen and ZJ Zheng and YY Gao and J Liu and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 27232-27244 (2016).

DOI: 10.1039/c6cp05853a

Although numerous research studies have been focused on studying the self-assembled morphologies of block-copolymers (BCPs) and their nanocomposites, little attention has been directed to explore the relation between their ordered structures and the resulting mechanical properties. We adopt coarse-grained molecular dynamics simulation to study the influence of the morphologies on the stress-strain behavior of pure block copolymers and block copolymers filled with uniform or Janus nanoparticles (NPs). At first, we examine the effect of the arrangement (di-block, tri-block, alternating-block) and the components of the pure block copolymers, and by varying the component ratio between A and B blocks, spherical, cylindrical and lamellar phases are all formed, showing that spherical domains bring the largest reinforcing effect. Then by studying BCPs filled with NPs, the Janus NPs induce stronger bond orientation of polymer chains and greater mechanical properties than the uniform NPs, when these two kinds of NPs are both located in the interface region. Meanwhile, some other anisotropic Janus NPs, such as Janus rods and Janus sheets, are incorporated to examine the effect on the morphology and the stress-strain behavior. These findings deepen our understanding of the morphology-mechanics relation of BCPs and their nanocomposites, opening up a vast number of approaches such as designing the arrangement and components of BCPs, positioning uniform or Janus NPs with different shapes and shear flow to tailor their stress-strain performance.

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