Journal of Physical Chemistry B
Journal of Physical Chemistry B
5 years ago

Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites

Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites
Alexey V. Lyulin, Yulong Chen, Jun Liu, Zijian Zheng, Zixuan Wang, Liqun Zhang, Jianxiang Shen, Zhiyu Zhang
In this paper we adopt molecular dynamics simulations to study the amphiphilic AB block copolymer (BCP) mediated nanoparticle (NP) dispersion in polymer nanocomposites (PNCs), with the A-block being compatible with the NPs and the B-block being miscible with the polymer matrix. The effects of the number and components of BCP, as well as the interaction strength between A-block and NPs on the spatial organization of NPs, are explored. We find that the increase of the fraction of the A-block brings different dispersion effect to NPs than that of B-block. We also find that the best dispersion state of the NPs occurs in the case of a moderate interaction strength between the A-block and the NPs. Meanwhile, the stress–strain behavior is probed. Our simulation results verify that adopting BCP is an effective way to adjust the dispersion of NPs in the polymer matrix, further to manipulate the mechanical properties.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcb.7b08670

DOI: 10.1021/acs.jpcb.7b08670

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