Generation of well-relaxed all-atom models of large molecular weight polymer melts: A hybrid particle-continuum approach based on particle-field molecular dynamics simulations

Antonio De Nicola, Toshihiro Kawakatsu, Giuseppe Milano

研究成果: Article

23 引用 (Scopus)

抜粋

(Graph Presented) A procedure based on Molecular Dynamics (MD) simulations employing soft potentials derived from self-consistent field (SCF) theory (named MD-SCF) able to generate well-relaxed all-atom structures of polymer melts is proposed. All-atom structures having structural correlations indistinguishable from ones obtained by long MD relaxations have been obtained for poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) melts. The proposed procedure leads to computational costs mainly related on system size rather than to the chain length. Several advantages of the proposed procedure over current coarse-graining/reverse mapping strategies are apparent. No parametrization is needed to generate relaxed structures of different polymers at different scales or resolutions. There is no need for special algorithms or back-mapping schemes to change the resolution of the models. This characteristic makes the procedure general and its extension to other polymer architectures straightforward. A similar procedure can be easily extended to the generation of all-atom structures of block copolymer melts and polymer nanocomposites.

元の言語English
ページ(範囲)5651-5667
ページ数17
ジャーナルJournal of Chemical Theory and Computation
10
発行部数12
DOI
出版物ステータスPublished - 2014 12 9

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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