Quantifying the effect of polymer blending through molecular modelling of cyanurate polymers

Alasdair O Crawford, Ian Hamerton, Gabriel Cavalli, Brendan J Howlin

Research output: Contribution to journalArticle (Academic Journal)peer-review

5 Citations (Scopus)

Abstract

Modification of polymer properties by blending is a common practice in the polymer industry. We report here a study of blends of cyanurate polymers by molecular modelling that shows that the final experimentally determined properties can be predicted from first principles modelling to a good degree of accuracy. There is always a compromise between simulation length, accuracy and speed of prediction. A comparison of simulation times shows that 125ps of molecular dynamics simulation at each temperature provides the optimum compromise for models of this size with current technology. This study opens up the possibility of computer aided design of polymer blends with desired physical and mechanical properties.

Original languageEnglish
Pages (from-to)e44487
JournalPLoS ONE
Volume7
Issue number9
DOIs
Publication statusPublished - 2012

Keywords

  • Models, Molecular
  • Molecular Dynamics Simulation
  • Polymers
  • Triazines

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