A new set of web-based tools capable of combining knowledge gained by experiment with physics-based simulation methods have been developed to allow predictive modeling of the thermomechanical and dielectric properties of polymer nanocomposites and pure polymers. Several 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. Other examples will include the prediction of dielectric permittivity and the use of dual-brush nanofillers to modify dielectric constants and intrinsic breakdown strengths. 

From QSAR To MQSPR and beyond: Using materials informatics to predict the mechanical and dielectric properties of polymers and nanocomposites using a combination of heuristic and physics-based methods

248th National Meeting (2014)

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