Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics

Jeremy L. Tack, David M. Ford

Research output: Contribution to journalArticlepeer-review

48 Scopus citations


Fully atomistic molecular dynamics (MD) simulations were used to predict the properties of diglycidyl ether of bisphenol F (DGEBF) crosslinked with curing agent diethyltoluenediamine (DETDA). This polymer is a commercially important epoxy resin and a candidate for applications in nanocomposites. The calculated properties were density and bulk modulus (at near-ambient pressure and temperature) and glass transition temperature (at near-ambient pressure). The molecular topology, degree of curing, and MD force-field were investigated as variables. The models were created by densely packing pre-constructed oligomers of different composition and connectivity into a periodic simulation box. For high degrees of curing (greater than 90%), the density was found to be insensitive to the molecular topology and precise value of degree of curing. Of the two force-fields that were investigated, cff91 and COMPASS, the latter clearly gave more accurate values for the density as compared to experiment. In fact, the density predicted by COMPASS was within 6% of reported experimental values for the highly crosslinked polymer. The predictions of both force-fields for glass transition temperature were within the range of reported experimental values, with the predictions of cff91 being more consistent with a highly cured resin.

Original languageEnglish
Pages (from-to)1269-1275
Number of pages7
JournalJournal of Molecular Graphics and Modelling
Issue number8
StatePublished - Jun 2008


  • Crosslinked polymer
  • Epoxy
  • Glass transition
  • Modulus
  • Molecular dynamics


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