Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations (2016)
Type of ContentJournal Article
PublisherUniversity of Canterbury. Mechanical Engineering
AuthorsStoffels, M.T., Staiger, M.P., Bishop, C.M.show all
This study presents molecular dynamics (MD) simulation methods for determining the solubility limit of water in a crosslinked epoxy network. Procedures are first presented for dynamically crosslinking an epoxy network consisting of diglycidyl ether bisphenol A (DGEBA) and isophorone diamine (IPD). Water molecules are then introduced into the crosslinked DGEBA-IPD structure. The excess chemical potential for the absorbed water was determined through combining thermodynamic integration and Widom's test particle insertion methods. The limiting moisture uptake of the epoxy structure was determined through comparing the reduced chemical potential of the water held within the epoxy to that of pure water. The DGEBA-IPD epoxy system was found to have a moisture solubility of 3.50-3.75 wt.% when immersed in water at 300 K.
CitationStoffels, M.T., Staiger, M.P., Bishop, C.M. (2016) Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 24(5), pp. 055002.
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Keywordsepoxy; molecular dynamics simulations; water; solubility limit; excess chemical potential
ANZSRC Fields of Research03 - Chemical Sciences::0303 - Macromolecular and Materials Chemistry::030305 - Polymerisation Mechanisms
09 - Engineering::0912 - Materials Engineering::091209 - Polymers and Plastics
03 - Chemical Sciences::0306 - Physical Chemistry (incl. Structural)::030602 - Chemical Thermodynamics and Energetics