Materials Science and Engineering Commons^™

New Methods For Understanding And Controlling The Self-Assembly Of Reacting Systems Using Coarse-Grained Molecular Dynamics, Stephen Thomas

Boise State University Theses and Dissertations

This research aims at developing new computational methods to understand the molecular self-assembly of reacting systems whose complex structures depend on the thermodynamics of mixing, reaction kinetics, and diffusion kinetics. The specific reacting system examined in this study is epoxy, cured with linear chain thermoplastic tougheners whose complex microstructure is known from experiments to affect mechanical properties and to be sensitive to processing conditions. Mesoscale simulation techniques have helped to bridge the length and time scales needed to predict the microstructures of cured epoxies, but the prohibitive computational cost of simulating experimentally relevant system sizes has limited their impact. In …