Temperature and configurational effects on the Young’s modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields

Iwan Halim Sahputra*, Alessio Alexiadis, Michael Adams

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
470 Downloads (Pure)

Abstract

The effects of the configuration and temperature on the Young’s modulus of poly (methyl methacrylate) (PMMA) have been studied using molecular dynamics simulations. For the DREIDING force field under ambient temperatures, increasing the number of monomers significantly increases the modulus of isotactic and syndiotactic PMMA while the isotactic form has a greater modulus. The effects of temperature on the modulus of isotactic PMMA have been simulated using the DREIDING, AMBER, and OPLS force fields. All these force fields predict the effects of temperature on the modulus from 200 to 350 K that are in close agreement with experimental values, while at higher temperatures the moduli are greater than those measured. The glass transition temperature determined by the force fields, based on the variation of the modulus with temperature, is greater than the experimental values, but when obtained from a plot of the volume as a function of the temperature, there is closer agreement. The Young’s moduli calculated in this study are in closer agreement to the experimental data than those reported by previous simulations.

Original languageEnglish
Pages (from-to)774-780
Number of pages7
JournalMolecular Simulation
Volume44
Issue number9
Early online date23 Mar 2018
DOIs
Publication statusPublished - 13 Jun 2018

Bibliographical note

Poly (methyl methacrylate) (PMMA), DREIDING, AMBER, OPLS, Young’s modulus

Keywords

  • AMBER
  • DREIDING
  • OPLS
  • Poly (methyl methacrylate) (PMMA)
  • Young’s modulus

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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