Understanding Chemical Structure/Physical Property Relationships in Polymers through Molecular Modeling and Thermal Analysis Techniques

Abstract

Molecular modeling and thermal analysis have been integrated into our Polymer Science course in order to encourage multifaceted problem solving and allow students to systematically explore the role of chemical structure in determining the glass transition temperature of a polymer. A variety of case studies, such as the effect of side-chain length and linearity in poly-methylmethacrylate derivatives or a series of ethylene oxide and ethylene sulfide constitutional isomers, are presented as interesting starting points for such a project. Students compare their calculated glass transition temperatures with experimental and literature values, rationalizing the observed trends using entropy arguments. This kind of hands-on project is designed to be accompanied by a classroom discussion of the Configurational Entropy Model and the WLF equation.