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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 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. Mechanical loading tests to activate mechanophores are also virtually conducted by deforming the volume of a simulation unit cell. The unit cell deformation lea... (more)
Created Date 2017
Contributor Koo, Bonsung (Author) / Chattopadhyay, Aditi (Advisor) / Dai, Lenore (Committee member) / Jiang, Hanqing (Committee member) / Jiao, Yang (Committee member) / Rajadas, John (Committee member) / Arizona State University (Publisher)
Subject Engineering / Mechanical engineering / Atomistic Scale Simulation / Computational Materials / Material Characterization / Molecular Dynamics / Multiscale Modeling
Type Doctoral Dissertation
Extent 221 pages
Language English
Reuse Permissions All Rights Reserved
Note Doctoral Dissertation Mechanical Engineering 2017
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS

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Description Dissertation/Thesis