Modelling Structure-Property Relationship for Copolymers by Structured Representation of Repeating Units

conference paper
conference paper
Published by AIP Publishing in COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008)

Vol. 1148 (1), 400
https://doi.org/10.1063/1.3225329

Abstract

We report here a recent study on the prediction by recursive neural network of the glass transition temperature of (meth)acrylic copolymers, for which appropriate structured representations are proposed. It is shown that the flexibility of such description allows for simultaneously treating different classes of compounds as well as accounting for different average properties such as tacticity and molar composition.

Keywords

POLYMER BLENDS
GLASS TRANSITION
DENSITY FUNCTIONAL THEORY