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April 3, 2026Scientific Reports0 citationsOpen Access

Finite-Size Effects on Lamellar Morphology and Crystallinity in a FENE–LJ Polymer Model

Finite-size effects on lamellar morphology and crystallinity in a crystallizable FENE–LJ polymer model

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Authors

FTF. TakanoMHMasaki HIRATSUKAKTKazuaki Z. Takahashi

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Overview

This investigation reveals how simulation box size affects lamellar morphology and crystallinity in crystallizable polymers, suggesting further guidelines for molecular simulations.

Key Points

  • The aim is to understand how the size of the simulation box impacts lamellar structures and crystallinity in a specific polymer model.
  • Utilized a crystallizable FENE–LJ polymer model.
  • Systematically varied the simulation box size.
  • Monitored lamellar spacing and crystallinity.
  • Identified minimum box dimensions for reliable morphologies.
  • Inadequate box size caused delayed crystallinity relaxation and abnormal angles in crystalline layers.
  • Well-defined lamellar structures were achieved with appropriate box dimensions.
  • Provided guidelines for achieving realistic semicrystalline structures in polymer simulations.

Cite This Study

Takano et al. (2026) studied this question.

synapsesocial.com/papers/69cf5d345a333a821460adbbhttps://doi.org/10.1038/s41598-026-43668-5
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