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This paper addresses the potential of molecular dynamics simulation for structure-property correlations in epoxy-resins. This is an important topic within a multi-scale framework to lifetime prediction in electronic packaging. For that purpose, epoxy-resins with small systematic variations in chemical structure have been synthesised and then characterised by various thermo-mechanical testing methods. It was found that moisture diffusion showed the greatest response with respect to material and loading parameters such as polarity, free volume, moisture concentration and temperature. Based on a parametric study, modeling approaches of various complexity have been able to show first qualitative but then also quantitative agreement. The paper comments further on the accuracy and limits of the method and correlates the calculations with experimental structural analysis results.