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通过机器学习引导的硫化基酸的合成

Xiaoyu Zhang^1,2, Kai Gu¹, Wenchao Zhang^1,2

¹School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.

ACS applied materials & interfaces

|July 7, 2024

概括

机器学习加速了高硫性八乙二氧化 (SPOSS) 的合成,其中最多有8个硫酸组. 硫酸被确定为一个关键的添加剂,增强SPOSS的热稳定性.

科学领域:

材料科学材料科学材料科学
有机化学有机化学
计算化学计算化学

背景情况:

硫化八四二 (SPOSS) 由于其硫酸 (-SO3H) 组,具有独特的特性,导致各种应用.
在SPOSS合成中实现高-SO3H功能一直是一个重大挑战.

研究的目的:

开发一种新的机器学习引导的方法来合成具有增强-SO3H功能的SPOSS.
探索具有2,4,6和8 -SO3H组的SPOSS变体的合成,特别针对SPOSS-8.

主要方法:

利用机器学习算法来优化SPOSS合成配方.
合成的SPOSS具有不同程度的硫化 (SPOSS-2,SPOSS-4,SPOSS-6,SPOSS-8).
采用福里埃变换红外光谱 (FTIR),核磁共振 (NMR) 光谱和MALDI-TOF MS进行结构特征.

主要成果:

根据21次低功能的SPOSS合成尝试,使用机器学习预测成功合成了SPOSS-8.
鉴定了硫酸 (K2SO4) 作为改善SPOSS功能的关键添加剂.
提出并验证了一种合成机制,其中K2SO4产生高度反应的三氧化硫 (SO3).
通过TGA和TG-FTIR,SPOSS通过TGA和TG-FTIR证明了其优越的热稳定性,而不是通过OPS.

结论:

机器学习为优化高度功能化的SPOSS的合成提供了一个有效的策略.
硫酸在硫化过程中起着关键作用,可能通过产生SO3.
合成的SPOSS表现出增强的热稳定性,扩大了其潜在的应用.

关键词:

机器学习是机器学习.硫化八乙烯丝斯基奥克桑综合合成是一种合成.合成机制的合成机制.热稳定性的热稳定性

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