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Rational Co-Design of Polymer Dielectrics for Energy Storage

机译：储能高分子电介质的合理协同设计

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Although traditional materials discovery has historically benefited from intuition-driven experimental approaches and serendipity, computational strategies have risen in prominence and proven to be a powerful complement to experiments in the modern materials research environment. It is illustrated here how one may harness a rational co-design approach-involving synergies between high-throughput computational screening and experimental synthesis and testing-with the example of polymer dielectrics design for electrostatic energy storage applications. Recent co-design efforts that can potentially enable going beyond present-day "standard" polymer dielectrics (such as biaxially oriented polypropylene) are highlighted. These efforts have led to the identification of several new organic polymer dielectrics within known generic polymer subclasses (e.g., polyurea, polythiourea, polyimide), and the recognition of the untapped potential inherent in entirely new and unanticipated chemical subspaces offered by organometallic polymers. The challenges that remain and the need for additional methodological developments necessary to further strengthen the co-design concept are then presented.
机译：尽管从历史上看，传统材料的发现得益于直觉驱动的实验方法和偶然性，但计算策略的重要性日渐提高，并被证明是现代材料研究环境中实验的有力补充。在此说明如何利用合理的协同设计方法，在高通量计算筛选与实验合成与测试之间产生协同作用，并以静电能存储应用的聚合物介电设计为例。重点介绍了最近的共同设计工作，这些工作有可能超越当今的“标准”聚合物电介质（例如双轴取向聚丙烯）。这些努力已导致在已知的通用聚合物子类别（例如，聚脲，聚硫脲，聚酰亚胺）中识别出几种新的有机聚合物电介质，并认识到有机金属聚合物提供的全新的和未预期的化学子空间固有的未开发潜力。然后介绍了仍然存在的挑战以及进一步加强协同设计概念所必需的其他方法学开发的需求。

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