At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation

Alex Baggott, Joanne R. Bass, Stephen A. Hall, Ian Hamerton, Brendan J. Howlin*, Lyndsey Mooring, David Sparks

*Corresponding author for this work

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

2 Citations (Scopus)

Abstract

Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.

Original languageEnglish
Pages (from-to)369-372
Number of pages4
JournalMacromolecular Theory and Simulations
Volume23
Issue number6
DOIs
Publication statusPublished - 2014

Keywords

  • cyanurates
  • molecular simulation
  • nanocomposites
  • thermal degradation

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