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In this paper the potential of molecular dynamics simulation for structure-property correlations in epoxy-resins is discussed. This is a topic relevant for a multi-scale framework to lifetime prediction in microelectronics packaging. To achieve that objective, epoxy-resins are synthesised by systematically varying their chemical structure and then characterised by various thermo-mechanical testing methods. It was found that moisture diffusion showed the most distinct response with respect to material and loading parameters such as polarity, free volume, crosslinking density, moisture concentration and temperature. Starting with a parametric study, modeling approaches of different complexity have been able to show qualitative and quantitative agreement respectively. The paper comments further on the accuracy and limits of the method and correlates the calculations with experimental structural analysis results.