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An automatic coarse-graining and fine-graining simulation method: application on polyethylene.

Li-Jun Chen1, Hu-Jun Qian, Zhong-Yuan Lu

  • 1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.

The Journal of Physical Chemistry. B
|November 28, 2006
PubMed
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This study presents a new multiscale modeling approach for polyethylene (PE) simulations. The method accurately predicts polymer behavior in large systems, enabling detailed studies of blends and chain dynamics.

Area of Science:

  • Polymer Physics
  • Computational Materials Science
  • Multiscale Modeling

Background:

  • Multiscale modeling of polymeric systems presents significant challenges in polymer physics.
  • Accurate simulation of polyethylene (PE) requires bridging different length and time scales.

Purpose of the Study:

  • To develop and validate a novel bottom-up and top-down multiscale modeling scheme for polyethylene (PE).
  • To derive a reliable coarse-grained potential for PE applicable to larger systems.

Main Methods:

  • A coarse-grained potential for PE was derived by mapping radial distribution functions (RDF) from Lowe-Andersen (LA) simulations to detailed molecular dynamics (MD) simulations.
  • An automatic updating program was used to generate the coarse-grained potential.
  • The derived potential was validated by simulating blends of linear low-density polyethylene (LLDPE) and high-density polyethylene (HDPE) and monodispersed systems.

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Main Results:

  • The coarse-grained potential accurately reproduced simulation results for LLDPE/HDPE blends.
  • Rouse scaling behavior was successfully reproduced for monodispersed PE systems of varying chain lengths.
  • Reintroduction of atomistic details into coarse-grained models was achieved, followed by MD refinement.

Conclusions:

  • The developed multiscale modeling scheme provides a reliable method for simulating large PE systems.
  • This approach enables further detailed studies of polymer blends and dynamics at the atomistic level.