Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts

Zhenghao Wu, Andreas Kalogirou, Antonio De Nicola, Giuseppe Milano, Florian Müller-Plathe*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

In hybrid particle-field (hPF) simulations (J. Chem. Phys., 2009 130, 214106), the entangled dynamics of polymer melts is lost due to chain crossability. Chains cross, because the field-treatment of the nonbonded interactions makes them effectively soft-core. We introduce a multi-chain slip-spring model (J. Chem. Phys., 2013 138, 104907) into the hPF scheme to mimic the topological constraints of entanglements. The structure of the polymer chains is consistent with that of regular molecular dynamics simulations and is not affected by the introduction of slip-springs. Although slight deviations are seen at short times, dynamical properties such as mean-square displacements and reorientational relaxation times are in good agreement with traditional molecular dynamics simulations and theoretical predictions at long times.

Original languageEnglish
Pages (from-to)6-18
Number of pages13
JournalJournal of Computational Chemistry
Volume42
Issue number1
DOIs
Publication statusPublished - 5 Jan 2021
Externally publishedYes

Keywords

  • atomistic
  • dynamics
  • entangled polymer
  • hybrid particle-field simulation
  • slip-spring

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