Hybrid particle-field molecular dynamics simulations for dense polymer systems

Giuseppe Milano, Toshihiro Kawakatsu

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)

Abstract

We propose a theoretical scheme for a hybrid simulation technique where self-consistent field theory and molecular dynamics simulation are combined (MD-SCF). We describe the detail of the main implementation issues on the evaluation of a smooth three-dimensional spatial density distribution and its special gradient based on the positions of particles. The treatments of our multiscale model system on an atomic scale or on a specific coarse-grained scale are carefully discussed. We perform a series of test simulations on this hybrid model system and compare the structural correlations on the atomic scale with those of classical MD simulations. The results are very encouraging and open a way to an efficient strategy that possess the main advantages common to the SCF and the atomistic approaches, while avoiding the disadvantages of each of the treatments.

Original languageEnglish
Article number214106
JournalJournal of Chemical Physics
Volume130
Issue number21
DOIs
Publication statusPublished - 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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