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

Abstract

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Feb 01, 2004
Accession Number
ADA420986

Entities

People

  • Cary F. Chabalowski
  • Jason A. Morrill
  • Phillip H. Madison
  • Robert E. Jensen

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemistry
  • Copolymers
  • Data Science
  • Epoxy Resins
  • Glass
  • Glass Transition Temperature
  • Information Science
  • Materials
  • Mechanics
  • Molecular Dynamics
  • Molecules
  • Polymers
  • Regression Analysis
  • Resins
  • Statistical Analysis
  • Transition Temperature
  • Transitions

Fields of Study

  • Materials science

Readers

  • Computational Modeling and Simulation
  • Polymer Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Quantum Computing