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.
Download count: 0
- Partial requirement for: Ph.D., Arizona State University, 2017Note typethesis
- Includes bibliographical references (pages 183-199)Note typebibliography
- Field of study: Mechanical engineering