Glass Transition Analysis of Cross-Linked Polymers: Numerical and Mesoscale Approach

Abstract

Molecular modeling is one of the fastest developing tools in material science. There are a couple of reasons of such a state: on the one hand molecular modeling today seems to be much more user friendly, and on the other hand it is much more efficient in comparison to research based on traditional experiments, which are quite expensive and long lasting. Although the basic problem of numerical analysis is accuracy, in certain cases we can accept even high inaccuracy as long as the predicted tendency or trends is assessed properly. In recent years there has been a noticeable tendency and need for numerical material science using multiscale analysis especially in case of polymer materials. Thus, recently a number of researchers have concentrated on molecular mesoscale modeling of cross-link polymers. Cross-linked polymers seem to be very important in microelectronic and nanoelectronic packaging and assembly. One of the basic benefits of mesoscale analysis is the possibility of extending the time and length scale and reduce the usage of CPU power needed for analysis. In this paper we describe the preliminary research on cross-linked polymers and results of numerical modeling, which was done in Accelerys Material Studio and facilitated by its scripting capabilities through user defined subroutines. The developed subroutine allows one to differentiate statistically the process of polymer model creation and saves time needed for preparing the simulation. The main goal of the analysis was to estimate the glass transition temperature of the selected polymer through the density versus temperature dependence.