In order to efficiently create new materials with specialized mechanical and electrical properties, new design methodologies capable of combining knowledge gained by experiment with physics-based simulation methods are required. Two examples of this type of hybrid workflow will be described: The first will illustrate how MQSPR models can be developed and utilized to compute and compare relevant surface energy components of functionalized nanocomposites with those of candidate polymer matrices to predict nanofiller aggregation states using additional heuristics. Also described will be how the resulting predicted 3D ensembles of nanofiller particles may then be analyzed using FEA methods to produce realistic and accurate tan(delta) as well as E' and E' curves.  A second example will show how materials informatics MQSPR methods can be used in the development of new polymer systems with high dielectric constants, high intrinsic breakdown strengths and low loss characteristics to address Navy pulse-power needs.

Hybrid materials informatics (MQSPR) and simulation methods for predicting the thermomechanical and dielectric properties of polymers and nanocomposites

246th National Meeting (2013)

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