Prediction of the formulation dependence of the glass transition temperatures of amine-epoxy copolymers using a QSPR based on the AM1 method.
A designer Quantitative Structure-Property Relationship, based upon molecular properties calculated using the AM1 semiempirical quantum mechanical method, was developed to predict the glass transition temperature 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. By applying an ad hoc treatment based on the elementary probability theory to the quantitative structure-property relationship analysis a method was developed for computing bulk polymer glass transition temperatures for stoichiometric and nonstoichiometric monomeric formulations. A model polymer was synthesized and found to validate our model predictions.
Morrill
Jason A
JA
United States Army Research Laboratory, Weapons and Materials Research Directorate, AMSRL-WM-BD, Aberdeen Proving Ground, MD 21005-5066, USA. jmorrill@arl.army.mil
Jensen
Robert E
RE
Madison
Phillip H
PH
Chabalowski
Cary F
CF