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

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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
Issue number15
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

    Research areas

  • hybrid method, molecular dynamics, polymers

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