Basic thermo-mechanical property estimation of a 3D-crosslinked epoxy/SiO2 interface using molecular modelling

In this work we present a procedure for the construction of 3D networked epoxy moulding compounds and an estimation of basic thermodynamic properties 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 multimethods-procedure, enabling bottom-up simulation of complex microsystems. Within that framework, the task at hand for detailed atomistic molecular modelling is to develop practical methods in order to take materials development as well as materials failure analysis to the nanoscale level. This paper reports a cross linking scheme for the construction of three dimensionally cross linked simulation packages and presents a first property analysis of an industry-oriented moulding compound material. First models and results are presented of model packages of ideal epoxy/silicon-dioxide interfaces.