Effect of elongational flow on immiscible polymer blend/nanoparticle composites: a molecular dynamics study

Using coarse-grained nonequilibrium molecular dynamics, the dynamics of a blend of the equal ratio of immiscible polymers mixed with nanoparticles (NP) are simulated. The simulations are conducted under planar elongational flow, which affects the dispersion of the NPs and the self-assembly morphology. The goal of this study is to investigate the effect of planar elongational flow on the nanocomposite blend system as well as to thoroughly compare the blend to an analogous symmetric block copolymer (BCP) system to understand the role of the polymer structure on the morphology and NP dispersion. Two types of spherical NPs are considered: (1) selective NPs that are attracted to one of the polymer components and (2) nonselective NPs that are neutral to both components. A comparison of the blend and BCP systems reveals that for selective NP, the blend system shows a much broader NP distribution in the selective phase than the BCP phase. This is due to a more uniform distribution of polymer chain ends throughout the selective phase in the blend system than the BCP system. For nonselective NP, the blend and BCP systems show similar results for low elongation rates, but the NP peak in the BCP system broadens as elongation rates approach the order-disorder transition. In addition, the presence of NP is found to affect the morphology transitions of both the blend and BCP systems, depending on the NP type. Using coarse-grained nonequilibrium molecular dynamics, the dynamics of a blend of the equal ratio of immiscible polymers mixed with nanoparticles (NP) are simulated and compared with those of a block-copolymer.