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采用扩展紧固结合方法对用于太阳能储存的阿佐烯进行半自动选

Karoline Schjelde¹, Oscar B Obel¹, Andreas Erbs Hillers-Bendtsen¹

¹Department of Chemistry, University of Copenhagen, Copenhagen, 2100, Denmark.

Scientific reports

|July 2, 2025

概括

分子太阳能热能存储 (MOST) 系统对减缓气候变化充满希望. 本研究开发了一种高通量选方法,以确定大多数应用程序的最佳阿佐衍生物.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
可再生能源是可再生能源的来源.

背景情况:

气候变化需要先进的储能解决方案.
分子太阳能热能存储 (MOST) 系统提供高效的储能潜力.
亚二衍生物是大多数应用的关键候选物.

研究的目的:

开发一个全面的框架来评估MOST的阿佐二烯变异.
建立一个高通量选过程,用于探索阿佐二化学空间.
通过共享代码库来确保透明度和可重复性.

主要方法:

使用半实证扩展紧密结合方法进行选.
开发了一种高通量计算选程序.
在37729个亚博烯衍生物上测试了该程序.

主要成果:

建立了一个强大的高通量选程序,用于阿佐烯衍生物.
选过程适用于确定大多数应用程序的候选人.
在GitHub上共享的代码库,以实现透明度和可重复性.

结论:

开发的选方法有效地评估了阿佐烯对MOST的适用性.
进一步的研究将扩大数据集,并将机器学习纳入优化.
亚二衍生物对未来的MOST技术具有重大潜力.

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