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

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

(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.

Original languageEnglish
Pages (from-to)5651-5667
Number of pages17
JournalJournal of Chemical Theory and Computation
Volume10
Issue number12
DOIs
Publication statusPublished - 2014 Dec 9

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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