Temperature dependence of the Young's modulus of polymers calculated using a hybrid molecular mechanics-molecular dynamics method

Iwan Halim Sahputra, Alessio Alexiadis, Michael Adams

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
282 Downloads (Pure)

Abstract

A hybrid molecular mechanics-molecular dynamics (MM-MD) method is proposed to calculate the Young's modulus of polymers at various temperature. It overcomes the limitation that MD is restricted to extremely high strain rates. A case study based on poly-methyl-methacrylate demonstrates that, contrary to previous MD studies, the method is able to accurately reproduce the effect of temperature on the Young's modulus in close agreement with experimental data. The method can also predict a more clear transition between the glassy and rubbery states than previous MD studies.

Original languageEnglish
Article number355901
Number of pages6
JournalJournal of Physics: Condensed Matter
Volume30
Issue number35
DOIs
Publication statusPublished - 7 Aug 2018

Keywords

  • Molecular Dynamics Simulation
  • glass transition
  • Poly (methyl methacrylate) (PMMA)

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