Invited Paper MG+2D+MI+NS+TF-MoA3
Rational Accelerated Design of Polymer Dielectrics

Monday, October 19, 2015, 3:00 pm, Room 114

To date, trial and error strategies guided by intuition have dominated the identification of materials suitable for a specific application. We are entering a data-rich, modeling-driven era where such Edisonian approaches are gradually being replaced by rational strategies which couple predictions from advanced computational screening with targeted experimental synthesis and validation. Consistent with this emerging paradigm, we propose a strategy of hierarchical modeling with successive down-selection stages to accelerate the identification of polymer dielectrics that have the potential to surpass `standard' materials for a given application. Specifically, quantum mechanics based combinatorial searches of chemical space are used to identify polymer repeat units that could lead to desirable dielectric properties, followed by configurational space searches to determine the 3-dimensional arrangement of polymers (and their properties) built from the desirable repeat units. Successful synthesis and testing of some of the most promising identified polymers and the measured attractive dielectric properties (which are in quantitative agreement with predictions) strongly supports the proposed approach to material selection.