A hybrid particle-field coarse-grained molecular model for pluronics water mixtures

Antonio De Nicola, Toshihiro Kawakatsu, Giuseppe Milano

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

In the framework of a hybrid particle-field simulation technique where self-consistent field (SCF) theory and molecular dynamics (MD) are combined, specific coarse-grained (CG) models for Pluronic block copolymers are developed. In particular, the behavior of the model in the correct reproduction of micellar and non-micellar phases has been tested for Pluronic L62 and L64. At different temperature and polymer contents of the water-polymer mixture, the proposed model is able to correctly describe the different morphologies that are experimentally found. The proposed CG models, still very close to atomistic ones, allow the reconstruction of full atomistic structures by applying suitable reverse mapping techniques. This opens the way to all atom description of these systems.

Original languageEnglish
Pages (from-to)1940-1950
Number of pages11
JournalMacromolecular Chemistry and Physics
Volume214
Issue number17
DOIs
Publication statusPublished - 2013 Sep 12

Keywords

  • Pluronic
  • SCF
  • coarse-grained
  • molecular dynamics
  • phase behavior

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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