title: Rational design of all organic polymer dielectrics.
abstract: 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, modelling-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. Here, consistent with this emerging paradigm, we propose a strategy of hierarchical modelling with successive downselection stages to accelerate the identification of polymer dielectrics that have the potential to surpass 'standard' materials for a given application. 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.
authors.affiliation: 1] Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269, USA [2] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA.
authors.forename: Vinit
authors.initials: V
authors.lastname: Sharma
authors.affiliation: 1] Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269, USA [2] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA.
authors.forename: Chenchen
authors.initials: C
authors.lastname: Wang
authors.affiliation: 1] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA [2] Department of Chemistry, Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06226, USA.
authors.forename: Robert G
authors.initials: RG
authors.lastname: Lorenzini
authors.affiliation: 1] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA [2] Department of Chemistry, Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06226, USA.
authors.forename: Rui
authors.initials: R
authors.lastname: Ma
authors.affiliation: Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Zhu
authors.affiliation: Department of Chemical Engineering, Columbia University, New York, New York 10027, USA.
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Sinkovits
authors.affiliation: Materials Science and Technology Division (MST-8), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Ghanshyam
authors.initials: G
authors.lastname: Pilania
authors.affiliation: 1] Department of Geosciences and Center for Materials by Design, Stony Brook University, Stony Brook, New York 11794, USA [2] Moscow Institute of Physics and Technology, 9 Institutskiy lane, Moscow 141700, Russia [3] Northwestern Polytechnical University, Xi'an 710072, China.
authors.forename: Artem R
authors.initials: AR
authors.lastname: Oganov
authors.affiliation: Department of Chemical Engineering, Columbia University, New York, New York 10027, USA.
authors.forename: Sanat
authors.initials: S
authors.lastname: Kumar
authors.affiliation: 1] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA [2] Department of Chemistry, Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06226, USA.
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Sotzing
authors.affiliation: Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA.
authors.forename: Steven A
authors.initials: SA
authors.lastname: Boggs
authors.affiliation: 1] Department of Materials Science and Engineering, University of Connecticut, Storrs, Connecticut 06269, USA [2] Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, USA.
authors.forename: Rampi
authors.initials: R
authors.lastname: Ramprasad