Jump to main content
Jump to site search


Polymer-grafted nanoparticles prepared via grafting-from strategy: a computer simulation study

Abstract

The nanoparticles (NPs) grafted with polymer chains prepared by grafting-from strategy is studied by coarse-grained molecular dynamics simulations combined with our stochastic reaction model. A system involving multiple individual NPs with grafting-from processes for all the NPs induced simultaneously is simulated, so that the competitions of chain growth in the same NP, as well as between the neighbouring NPs, are both naturally considered. Our results imply that there should be an optimized range of NP size as compared to the monomer size, with which the initiator sites are most easily induced. Besides, when the initiator density is high, a shielding effect of the sparse long chains on the most short chains or initiators evidently yields the extremely unbiased distribution of chains. We also adopt a representative polymer-tethered NP prepared by the grafting-from strategy to study the potential of mean force between NPs, so that the dispersion and stabilization ability of such polymer-grafted NPs in the polymer matrix can be generally predicted during the preparation of polymer nanocomposite materials. Our study helps to elucidate the cause of chain dispersity during the grafting-from process and could act as a guide to better design and improve the performance of polymer nanocomposites.

Back to tab navigation

Supplementary files

Publication details

The article was received on 07 May 2018, accepted on 14 Jun 2018 and first published on 14 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02905A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    Polymer-grafted nanoparticles prepared via grafting-from strategy: a computer simulation study

    L. Li, C. Han, D. Xu, J. Xing, Y. Xue and H. Liu, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02905A

Search articles by author

Spotlight

Advertisements