Intersectional Effects of Crystal Features on the Actuation Performance of Dynamic Molecular Crystals,Journal of the American Chemical Society

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Intersectional Effects of Crystal Features on the Actuation Performance of Dynamic Molecular Crystals
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-05-26 , DOI: 10.1021/jacs.3c02184
Jad Mahmoud Halabi ₁ , Marieh B Al-Handawi ₁ , Rodrigo Ceballos ₂ , Panče Naumov _{1,

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Affiliation

Despite being researched for decades, shape-shifting molecular crystals have yet to claim their spot as an actuating materials class among the primary functional materials. While the process for developing and commercializing materials can be lengthy, it inevitably starts with building an extensive knowledge base, which for molecular crystal actuators remains scattered and disjointed. Using machine learning for the first time, we identify inherent features and structure–function relationships that fundamentally impact the mechanical response of molecular crystal actuators. Our model can factor in different crystal properties in tandem and decipher their intersectional and combined effects on each actuation performance. This analysis is an open invitation to utilize interdisciplinary expertise in translating the current basic research on molecular crystal actuators into technology-based development that promotes large-scale experimentation and prototyping.

中文翻译：

晶体特征对动态分子晶体驱动性能的交叉影响

尽管已经研究了几十年，但变形分子晶体尚未在主要功能材料中占据一席之地。虽然开发和商业化材料的过程可能很漫长，但它不可避免地要从建立广泛的知识库开始，而对于分子晶体致动器来说，这些知识库仍然是分散和脱节的。首次使用机器学习，我们确定了从根本上影响分子晶体致动器机械响应的固有特征和结构-功能关系。我们的模型可以串联考虑不同的晶体特性，并破译它们对每个驱动性能的交叉和组合影响。

更新日期：2023-05-26

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