功能固体材料智能合成研究进展

doi:10.16085/j.issn.1000-6613.2023-0655

摘要/Abstract

摘要：

先进功能材料是现代工业发展的基础与先导，加快材料研发与筛选速度的关键在于研究范式的创新。以过程自动化、合成高通量、信息数字化为核心要素的智能合成模式作为新的研究范式逐渐成为现代材料研发的新趋势。本文介绍了近年来功能固体材料在智能合成领域的研究现状，着重梳理了以沸石、金属有机框架材料、多孔有机聚合物为代表的多孔材料以及其他功能固体材料在自动化、高通量合成方面的研究进展。文章指出了目前功能固体材料智能合成中仍存在的全流程自动化实现难、与人工智能结合程度有限等不足，对比了几种高效合成方法在反应时效性、产物影响等方面的特性及优缺点，分析了以“人工智能+大数据”为代表的数据驱动模式对功能材料性能预测与辅助合成带来的影响，最后总结出功能更全、精度更高、微量化自动合成平台的开发，准确性更高、泛用性更广的人工智能算法的构建以及两者的高度集成将成为未来的发展方向。

关键词: 功能材料, 多孔材料, 高通量, 自动化, 合成, 数据驱动, 预测

Abstract:

Advanced functional materials are the foundation of modern industries and the innovation of research paradigms is the key to accelerating materials screening and development. As a new research paradigm, the intelligent synthesis model with process automation, high-throughput synthesis and digitalization of information as core elements has gradually become a new trend in modern materials research and development. This article summarized the research status of functional solid materials in the field of intelligent synthesis in recent years and focused on the research progress in the automatic and high-throughput synthesis of porous materials represented by zeolites, metal-organic frameworks, and porous organic polymers, as well as other functional solid materials. This review pointed out the existing shortcomings in the intelligent synthesis of advanced functional materials, such as the difficulty of full process automation and the limited integration with artificial intelligence, further compared the characteristics, advantages, and disadvantages of several efficient synthetic methods in the reaction rates and product effects, and analyzed the impact of the data-driven model represented by “artificial intelligence and big data” on the performance prediction and assisted synthesis of functional materials. Finally, it was concluded that the development of a more fully functional, accurate, and micro-scale automated synthesis platform, the construction of more accurate and generalizable artificial intelligence algorithms, and their high-degree integration would be the future directions.

Key words: functional materials, porous materials, high-throughput, automation, synthesis, data-driven, prediction

中图分类号:

TQ052

陈森, 殷鹏远, 杨证禄, 莫一鸣, 崔希利, 锁显, 邢华斌. 功能固体材料智能合成研究进展[J]. 化工进展, 2023, 42(7): 3340-3348.

CHEN Sen, YIN Pengyuan, YANG Zhenglu, MO Yiming, CUI Xili, SUO Xian, XING Huabin. Advances in the intelligent synthesis of functional solid materials[J]. Chemical Industry and Engineering Progress, 2023, 42(7): 3340-3348.

图/表 6

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合成方法	特点	反应时长	优缺点
传统水热合成	加热缓慢、无搅拌时均匀度较低	1h~7d	优点：所需设备、操作简单，适用反应范围广缺点：副反应多，反应均匀性略差^[18]
多孔板批式合成	通量高，样品量少，反应时间与传统合成方式相同	1h~3d^[8]	优点：易与高通量表征装置结合，实现高通量快速表征；样品消耗量少^[8] 缺点：同一批产品，反应条件差距大时，每个合成腔体反应条件精准控制难
微波辅助合成	加热速度快，热能利用率高；反应均匀性高	1min~3h	优点；易于形成尺寸更小以及比表面积更大的材料^[11]；反应速度快缺点：多通道反应时较难获得均匀的磁场分布，产物质量与重现性略差
微流控合成	传质、传热效率高；反应参数更易精确控制、操作更加安全；反应效率高、时间短	1ms~1h	优点：易于小型化、自动化和高通量；易于进行样品形貌的调控^[18]；样品消耗量少，操作安全^[19] 缺点：设备制造复杂，成本高；适用范围有限

合成方法	特点	反应时长	优缺点
传统水热合成	加热缓慢、无搅拌时均匀度较低	1h~7d	优点：所需设备、操作简单，适用反应范围广缺点：副反应多，反应均匀性略差^[18]
多孔板批式合成	通量高，样品量少，反应时间与传统合成方式相同	1h~3d^[8]	优点：易与高通量表征装置结合，实现高通量快速表征；样品消耗量少^[8] 缺点：同一批产品，反应条件差距大时，每个合成腔体反应条件精准控制难
微波辅助合成	加热速度快，热能利用率高；反应均匀性高	1min~3h	优点；易于形成尺寸更小以及比表面积更大的材料^[11]；反应速度快缺点：多通道反应时较难获得均匀的磁场分布，产物质量与重现性略差
微流控合成	传质、传热效率高；反应参数更易精确控制、操作更加安全；反应效率高、时间短	1ms~1h	优点：易于小型化、自动化和高通量；易于进行样品形貌的调控^[18]；样品消耗量少，操作安全^[19] 缺点：设备制造复杂，成本高；适用范围有限

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