ISSN:
0887-624X
Keywords:
glass transition temperature
;
acrylate
;
methacrylate
;
prediction
;
energy density function
;
EVM model
;
QSPR
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We describe an original QSPR model called the EVM model (Energy, Volume, Mass) to calculate the glass transition temperature (Tg) 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 Tg 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 r2 was 0.96. The model allows calculation of the Tg 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. © 1997 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 35: 2579-2590, 1997
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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