Molecular modeling of a 3D-crosslinked epoxy resin and its interface to native SiO2 — Property prediction in microelectronic packaging

In this paper first results are presented on the construction and property estimation of 3D networked epoxy molding compounds by molecular dynamics simulations. Our investigations present part of general trend to extend failure analysis, reliability assessment and the development of packaging materials from the conventional discrete usage of simulation techniques to a more holistic approach of an interconnected multi methods-procedure, enabling bottom-up simulation of complex microsystems. Within such a scheme of research, methods of detailed atomistic molecular modeling need to be developed in order to take materials development as well as materials failure analysis to the nanoscale level. In this work we present a crosslinking scheme for the construction of truly three dimensionally crosslinked simulation packages and report a first property analysis of this molding compound material. The challenge of atomistically describing ideal interfaces of crosslinked epoxies to an amorphous silicon-dioxide surface is tackled and first models and results are presented.