Publication Date
2025
Document Type
Thesis
Committee Members
Amir Farajian, Ph.D. (Advisor); James A. Menart, Ph.D. (Committee Member); Hong Huang, Ph.D. (Committee Member)
Degree Name
Master of Science in Renewable and Clean Energy Engineering (MSRCE)
Abstract
Self-healing polymers, particularly vitrimers, are emerging as promising candidates in the development of advanced materials for renewable energy and aerospace structures. These materials exhibit dynamic covalent bond exchange mechanisms that enable reprocess ability, damage repair, and extended operational lifetime under harsh conditions. This study presents a density functional theory (DFT)-based computational investigation of the mechanistic pathways and energetics of bond exchange reactions in model vitrimer systems. We explore transition states, energy barriers, and thermodynamic features corresponding to associative and dissociative self-healing reactions in vitrimers. The study focuses on Diaminodiphenyl disulfide (AFD), a bifunctional molecule composed of two para-substituted aminophenyl rings connected via a dynamic disulfide bridge. The results demonstrate how quantum-based computational assessment could guide the design of vitrimer formulations with improved thermal stability and bond rearrangement efficiency. These insights lay the groundwork for integrating vitrimers into next-generation aerospace and renewable energy structures including solar panels and wind turbines.
Page Count
62
Department or Program
Department of Mechanical and Materials Engineering
Year Degree Awarded
2025
Copyright
Copyright 2025, all rights reserved. My ETD will be available under the "Fair Use" terms of copyright law.
