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A hybrid molecular dynamics (MD) simulation framework is developed to emulate mechanochemical reaction of mechanophores in epoxy-based nanocomposites. Two different force fields, a classical force field and a bond order

A hybrid molecular dynamics (MD) simulation framework is developed to emulate mechanochemical reaction of mechanophores in epoxy-based nanocomposites. Two different force fields, a classical force field and a bond order based force field are hybridized to mimic the experimental processes from specimen preparation to mechanical loading test. Ultra-violet photodimerization for mechanophore synthesis and epoxy curing for thermoset polymer generation are successfully simulated by developing a numerical covalent bond generation method using the classical force field within the framework.

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    Date Created
    • 2017
    Resource Type
  • Text
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    Note
    • Partial requirement for: Ph.D., Arizona State University, 2017
      Note type
      thesis
    • Includes bibliographical references (pages 183-199)
      Note type
      bibliography
    • Field of study: Mechanical engineering

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    by Bonsung Koo

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