Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations (2016)

Type of Content
Journal ArticlePublisher
University of Canterbury. Mechanical EngineeringCollections
Abstract
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.
Citation
Stoffels, 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.This citation is automatically generated and may be unreliable. Use as a guide only.
Keywords
epoxy; molecular dynamics simulations; water; solubility limit; excess chemical potentialANZSRC Fields of Research
34 - Chemical sciences::3403 - Macromolecular and materials chemistry::340306 - Polymerisation mechanisms40 - Engineering::4016 - Materials engineering::401609 - Polymers and plastics
34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energetics
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