Crosslink network rearrangement via reactive encapsulation of solvent in epoxy curing: A combined molecular simulation and experimental study

Changwoon Jang, Majid Sharifi, Giuseppe R. Palmese, Cameron F. Abrams

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

Encapsulation of solvent during cure is proposed as one way to alter the network topology of crosslinked polymers. We performed all-atom molecular dynamics simulations to study systems comprised of Epon828 epoxy resin and Jeffamine-D400 diamine crosslinkers cured with varying amounts of the inert solvent dichloromethane (0-50 wt%) and then dried and annealed. Densities, glass transition temperatures, and Young's moduli are observed to be insensitive to the initial amount of dichloromethane. These findings were verified by experiment. Simulations also showed that radial distribution functions and dihedral angle distributions were insensitive to the amount of dichloromethane present. However, using Dijkstra's algorithm, we observed that the distribution of minimum path lengths between crosslinks shifts appreciably to larger values as the amount of dichloromethane increases. This suggests that solvent-encapsulated curing can allow for control over network topology without changing crosslink density or intermolecular packing, and the properties derived from it, in highly crosslinked polymers.

Original languageEnglish (US)
Pages (from-to)3859-3868
Number of pages10
JournalPolymer
Volume55
Issue number16
DOIs
StatePublished - Aug 5 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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