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An Inverse Approach to Materials Discovery and Design

机译:材料发现与设计的逆向方法

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The success of many emerging technologies hinges on the discovery of new materials that exhibit a combination of desired properties (e.g., mechanical, optical, catalytic, etc.). Identification, synthesis, and fabrication of suitable materials for these applications remain challenging, relying on resource-intensive exploratory science. The classical (or forward) discovery approach involves inspecting the properties of a diverse array of existing materials and selecting the one that best fits the target characteristics, or fabricating and characterizing new materials through combinatorial analysis of promising material precursors and synthesis techniques. From an engineering design perspective, a better approach might be to adopt an inverse strategy that begins with the target macroscopic properties in mind and then systematically narrows the list of possible material precursors and synthetic approaches consistent with these properties through an optimization technique. Such inverse design methods are the topic of the August AIChE Journal Perspective article, "Inverse Methods for Material Design," by Avni Jain, Jonathan Bollinger, and Thomas Truskett of the Univ. of Texas at Austin.
机译:许多新兴技术的成功取决于发现具有所需特性(例如,机械,光学,催化等)组合的新材料。依靠资源密集的探索科学,识别,合成和制造适合这些应用的合适材料仍然具有挑战性。经典的(或向前的)发现方法涉及检查各种现有材料的特性,并选择最适合目标特性的材料,或者通过对有前途的材料前体和合成技术进​​行组合分析来制造和表征新材料。从工程设计的角度来看,更好的方法可能是采用一种逆向策略,该策略首先考虑目标宏观特性,然后通过优化技术系统地缩小可能的材料前体和与这些特性一致的合成方法的范围。这种反设计方法是大学八月AIChE杂志观点文章“材料设计的反方法”的主题,该书由Avni Jain,Jonathan Bollinger和Thomas Truskett撰写。德克萨斯州奥斯汀分校。

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