Fast convergence to equilibrium for long-chain polymer melts using a MD/continuum hybrid method

Y. Senda, M. Fujio, S. Shimamura, J. Blomqvist, R.M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)
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Abstract

Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is reduced compared with conventional equilibration methods. The polymers move on a wide range phase space due to large-scale fluctuation generated by the elastic continuum. A variety of chain structures is generated in the polymer melt which results in the fast convergence to the equilibrium state.
Original languageEnglish
Article number154115
Pages (from-to)1-6
JournalJournal of Chemical Physics
Volume137
Issue number15
DOIs
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • hybrid method
  • molecular dynamics
  • polymers

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