Numerical approach to multiscale evaluation and analysis of Tg of crosslinked polymers

Abstract

Molecular modeling is one of the fastest developing tools in material science. There are a couple of reasons of such a state: on one hand molecular modeling seems to be nowadays much more user friendly and on the other hand is much more efficient in comparison to research based on traditional experiments, which are quite expensive and long lasting. Though the basic problem of numerical analysis is accuracy, in certain cases we can agree with it as long as the predicted tendency or trends are assessed properly. Due to the current state of the art it is justified to formulate the assumption that that results of advanced numerical modeling fulfills expected convergence criteria and correlates well with the experimental data.