A novel approach toward the prediction of the glass transition temperature: Application of the EVM model, a designer QSPR equation for the prediction of acrylate and methacrylate polymers

摘要

We describe an original QSPR model called the EVM model (Energy, Volume, Mass) to calculate the glass transition temperature (T-g) of aliphatic acrylate and methacrylate homopolymers using classical molecular mechanics and dynamics. The latter was used to calculate an energy density function related to the cylindrical volume of a 20 monomer unit polymer segment (TSSV, Total Space around a Standard deviation Volume). We then calculated the T-g as a function of this density function and the repeat unit molecular weight, although no interchain interactions were taken into account. For linear and branched aliphatic acrylate and methacrylate polymers, the standard deviation from linear regression was 12 K, and the r(2) was 0.96. The model allows calculation of the T-g with an average absolute error of error of 10% for linear and branched derivatives not included in the original linear regression analysis. The results obtained with the EVM model are compared with those obtained with Bicerano's model. (C) 1997 John Wiley & Sons, Inc.