University of Canterbury Home
    • Admin
    UC Research Repository
    UC Library
    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    1. UC Home
    2. Library
    3. UC Research Repository
    4. Faculty of Engineering | Te Kaupeka Pūhanga
    5. Engineering: Journal Articles
    6. View Item
    1. UC Home
    2.  > 
    3. Library
    4.  > 
    5. UC Research Repository
    6.  > 
    7. Faculty of Engineering | Te Kaupeka Pūhanga
    8.  > 
    9. Engineering: Journal Articles
    10.  > 
    11. View Item

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

    Thumbnail
    View/Open
    12661163_Final_Revision-Apr1-2016-v2.pdf (668.5Kb)
    Type of Content
    Journal Article
    UC Permalink
    http://hdl.handle.net/10092/13660
    
    Publisher's DOI/URI
    https://doi.org/10.1088/0965-0393/24/5/055002
    
    Publisher
    University of Canterbury. Mechanical Engineering
    Collections
    • Engineering: Journal Articles [1528]
    Authors
    Stoffels, M.T.
    Staiger, M.P.
    Bishop, C.M.
    show all
    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 potential
    ANZSRC Fields of Research
    34 - Chemical sciences::3403 - Macromolecular and materials chemistry::340306 - Polymerisation mechanisms
    40 - Engineering::4016 - Materials engineering::401609 - Polymers and plastics
    34 - Chemical sciences::3406 - Physical chemistry::340602 - Chemical thermodynamics and energetics
    Rights
    https://hdl.handle.net/10092/17651

    Related items

    Showing items related by title, author, creator and subject.

    • Reduced interfacial adhesion in glass fibre-epoxy composites due to water absorption via molecular dynamics simulations 

      Stoffels M; Staiger M; Bishop CM (Elsevier BV, 2019)
      © 2018 Elsevier Ltd Molecular Dynamics simulations were used to investigate the effects of absorbed water on interfacial adhesion in an epoxy glass composite. The composite comprised SiO2 fibres, γ-Aminopropyltriethoxysilane ...
    • A machine-readable online database for rate coefficients in radical polymerization 

      Van Herck J; Harrisson S; Hutchinson RA; Junkers T; Russell, Greg (Royal Society of Chemistry (RSC), 2021)
      An online database created and curated by an IUPAC subcommittee is introduced. It is designed to act as central access point for finding reliable kinetic data on radical polymerizations. The database can be accessed via a ...
    • PolDiv101: A Brief Guide to the Polymer Division 

      Fellows CM; Luscombe CK; Russell GT (2017)
    Advanced Search

    Browse

    All of the RepositoryCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThesis DisciplineThis CollectionBy Issue DateAuthorsTitlesSubjectsThesis Discipline

    Statistics

    View Usage Statistics
    • SUBMISSIONS
    • Research Outputs
    • UC Theses
    • CONTACTS
    • Send Feedback
    • +64 3 369 3853
    • ucresearchrepository@canterbury.ac.nz
    • ABOUT
    • UC Research Repository Guide
    • Copyright and Disclaimer
    • SUBMISSIONS
    • Research Outputs
    • UC Theses
    • CONTACTS
    • Send Feedback
    • +64 3 369 3853
    • ucresearchrepository@canterbury.ac.nz
    • ABOUT
    • UC Research Repository Guide
    • Copyright and Disclaimer