A New Atomistic Simulation Framework for Mechanochemical Reaction Analysis of Mechanophore Embedded Nanocomposites
abstract: 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 f...
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| Format: | Doctoral Thesis |
| Language: | English |
| Published: |
2017
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| Online Access: | http://hdl.handle.net/2286/R.I.44119 |