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This article explores the use of comparable surface model for homogenization of polymer particulate nanocomposites by combining molecular dynamics and micromechanics. Molecular dynamics simulations of silica polyethylene nanocomposites allow revealing a disturbed zone, or interphase, in the polymer matrix surrounding the nanoparticles. The authors then establish a link between the interphase and surface model through macroscopic properties, deducing then the properties of the comparable surface model. The study next examines the influence of reinforcement volume fraction on the macroscopic properties of the materials using the comparable surface model.

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Towards Homogenization of Polymer Nanocomposites: Identifying Parameters for Equivalent Interface Models

  • 会议论文

  • 发表日期：

    2025年

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  • Huan Thanh Duong,
  • Tien-Thinh Le,
  • Xuan-Son Nguyen,
  • Van-Hai Nguyen

摘要

This article explores the use of comparable surface model for homogenization of polymer particulate nanocomposites by combining molecular dynamics and micromechanics. Molecular dynamics simulations of silica polyethylene nanocomposites allow revealing a disturbed zone, or interphase, in the polymer matrix surrounding the nanoparticles. The authors then establish a link between the interphase and surface model through macroscopic properties, deducing then the properties of the comparable surface model. The study next examines the influence of reinforcement volume fraction on the macroscopic properties of the materials using the comparable surface model.