Solving the problem of building models of crosslinked polymers: an example focussing on validation of the properties of crosslinked epoxy resins

Stephen A Hall, Brendan J Howlin, Ian Hamerton, Alex Baidak, Claude Billaud, Steven Ward

Research output: Contribution to journalArticle (Academic Journal)

22 Citations (Scopus)

Abstract

The construction of molecular models of crosslinked polymers is an area of some difficulty and considerable interest. We report here a new method of constructing these models and validate the method by modelling three epoxy systems based on the epoxy monomers bisphenol F diglycidyl ether (BFDGE) and triglycidyl-p-amino phenol (TGAP) with the curing agent diamino diphenyl sulphone (DDS). The main emphasis of the work concerns the improvement of the techniques for the molecular simulation of these epoxies and specific attention is paid towards model construction techniques, including automated model building and prediction of glass transition temperatures (T(g)). Typical models comprise some 4200-4600 atoms (ca. 120-130 monomers). In a parallel empirical study, these systems have been cast, cured and analysed by dynamic mechanical thermal analysis (DMTA) to measure T(g). Results for the three epoxy systems yield good agreement with experimental T(g) ranges of 200-220°C, 270-285°C and 285-290°C with corresponding simulated ranges of 210-230°C, 250-300°C, and 250-300°C respectively.

Original languageEnglish
Pages (from-to)e42928
JournalPLoS ONE
Volume7
Issue number8
DOIs
Publication statusPublished - 2012

Keywords

  • Automation
  • Cross-Linking Reagents
  • Epoxy Compounds
  • Hot Temperature
  • Models, Chemical
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Polymers
  • Software

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