Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method

Report No. ARL-TR-3137
Authors: Jason A. Morrill, Robert E. Jensen, Phillip H. Madison, and Cary F. Chabalowski
Date/Pages: February 2004; 28 pages
Abstract: A designer Quantitative Structure-Property Relationship (QSPR), based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical method, was developed to predict the glass transition temperature (Tg) of amine-cured epoxy resins based on the diglycidyl ether of bisphenol A. The QSPR (R2 = 0.9977) was generated using the regression analysis program, Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA). By applying an ad hoc treatment based on elementary probability theory to the quantitative structure-property relationship analysis, a method was developed for computing bulk polymer Tg for stoichiometric and non-stoichiometric monomeric formulations. A model polymer was synthesized and found to validate our model predictions.
Distribution: Approved for public release
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Last Update / Reviewed: February 1, 2004