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

摘要

A designer Quantitative Structure-Property Relationsbip (QSPR) based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical metbod was developed to predict the glass transition temperature (Tg) of an%ine-cured epoxy resins based on tbe diglycidyl etber of bisphenol A. The QSPR (R2 - 0.9977) was generated using the regression analysis progran% Con%prebensive Descriptors for Structural and Statistical Analysis (CODESSA). By applying an ad hoc treatn%ent based on elen%entary probability fl%eory to fl%e quantitative structure-property relationship analysis a n%eil%od was developed for con%puting bulk polyn%er Tg for stoichion%etric and non-stoichion%eft-ic n%onon%eric fon%ulations. A n%odel polymer was synthesized and found to validate our model predictions.