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Morrill, J.A. et al.

Morrill, Jensen, Madison, Chabalowski,

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.[1]

References

Prediction of the formulation dependence of the glass transition temperatures of amine-epoxy copolymers using a QSPR based on the AM1 method. Morrill, J.A., Jensen, R.E., Madison, P.H., Chabalowski, C.F. Journal of chemical information and computer sciences. (2004) [Pubmed]

Annotations and hyperlinks in this abstract are from individual authors of WikiGenes or automatically generated by the WikiGenes Data Mining Engine. The abstract is from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.About WikiGenes Open Access Licence Privacy Policy Terms of Use apsburg