Study of Thermal Behavior and mechanical properties of Phenolic/Clay Nanocomposits by Molecular Dynamics Simulations

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Hashemi, Niloofar | 2021

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 54748 (45)
University: Sharif University of Technology
Department: Aerospace Engineering
Advisor(s): Hosseni Kordkheili, Ali
Abstract:
Polymer/clay nanocomposites (PCNs) are multifunctional materials that have superior mechanical and thermal properties than polymer-based materials. These materials are obtained by adding small amounts of nanoclays to a polymer matrix. In this work, a molecular dynamics simulation was carried out to investigate the thermomechanical properties of thermosetting clay nanocomposites. The polymer matrix was composed of phenolic molecules with the crosslink density of 0.74, and different structures of PCNS were considered by varying the amount of polymer molecules. Molecular dynamics simulations of different nanocomposite structures were used to provide the atomistic insights, the molecular interactions, and their effects on thermomechanical properties of composite materials. Finally, it is conluded that a system with less polymer molecules between clay layers has the best thermal stability and mechanical properties
Keywords:
Nanocomposite ; Nanoclay ; Molecular Dynamic Simulation ; Thermal Stability ; Phenolic Compounds

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