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Molecular Dynamics Simulation Of Polymer Nanocomposites In Extreme Environments, Farzin Rahmani

Electronic Theses and Dissertations

In this dissertation, lower length scale phenomena associated with the responses of hybrid materials to harsh and extreme environments were studied. The goal of this research was to reveal the underlying mechanisms of damage mitigation in these materials and the role that interface, and relevant material component interactions play in the overall material response. First, the thermal decomposition behavior of a technologically important material system, i.e., pristine graphene (PG) and graphene oxide (GO) reinforced poly(ethylene oxide) (PEO), was investigated using a reactive molecular dynamics simulation methodology. The simulations were performed in both non-isothermal (dynamic gravimetric) and isothermal modes of decomposition. …