Automated Discovery and Screening of Stimuli-Responsive Porous Liquids

多孔液体是一类新兴的多孔材料，它结合了微孔固体的特性和液体的流动性。通过在这些液体中加入固有孔隙度，可以获得传统无孔液体难以实现的特性，例如由于永久可定制孔隙的存在而增加的气体吸收率和客体选择性。目前已经报道了一系列通过将多孔固体转化为液态而开发的多孔液体，包括多孔有机笼（POCs）、金属有机笼（MOCs）、共价有机框架（COFs）和金属有机框架（MOFs）。这些不同多孔液体的气体容量已经得到了相当广泛的研究，随后的气体释放依赖于液体客体的分子位移，压力或温度波动，或超声。最近，我们报道了使用POCs（含有永久分子腔的离散分子，可通过窗口进入）形成高空腔浓度的多孔液体，并证明了它们比纯液体更能吸收一系列气体（如CO2， CH4, Xe, SF6） (Nature, 2015, 527,216; Chem。科学。中文信息学报，2017,8,2640；Angew。化学。Int。编辑，2020,59,7362；放置功能。板牙。石油学报，2021,31,2106116)。尽管有这些进步，但将刺激响应多孔材料掺入多孔液体（如荧光或光响应材料）的研究要少得多，但可以提供额外的优势和/或在不同的应用中使用。例如，荧光多孔液体可以用作小分子传感器，光响应液体可以利用光控制气体释放。Greenaway团队最近的概念验证研究已经证明，这两种类型的多孔液体都是可以获得的，但是最初的多孔材料和随后的多孔液体的设计和合成都是耗时的，并且最终的材料性能没有得到优化。该项目将建立在这些初步结果的基础上，以及我们之前在高通量POC合成和多孔液体发现方面的工作（Nature common）。中文信息学报，2018,9,2849；化学。科学。， 2019, 10, 9454)，筛选和开发新的刺激响应多孔液体，然后对其多孔性和光学性质（荧光、光电开关）进行高通量筛选。

Porous liquids are an emerging class of porous materials that combine the properties of a microporous solid with the fluidity of a liquid. By incorporating intrinsic porosity in these liquids, properties that are difficult to achieve with conventional non-porous liquids are accessible, such as increased gas uptake and guest selectivity due to the presence of permanent tailorable pores. A range of porous liquids have now been reported, developed by translating porous solids into the liquid state, including porous organic cages (POCs), metal-organic cages (MOCs), covalent-organic frameworks (COFs), and metal-organic frameworks (MOFs). The gas capacity of these different porous liquids has been quite widely studied, with subsequent release of the gas relying on molecular displacement with liquid guests, pressure or temperature swings, or sonication. Recently, we reported the formation of high cavity concentration porous liquids using POCs - discrete molecules containing permanent molecular cavities accessible through windows - and demonstrated their ability to exhibit increased uptake of a range of gases (e.g., CO2, CH4, Xe, SF6) over neat liquids (Nature, 2015, 527, 216; Chem. Sci., 2017, 8, 2640; Angew. Chem. Int. Ed., 2020, 59, 7362; Adv. Funct. Mater., 2021, 31, 2106116). Despite these advances, the incorporation of stimuli-responsive porous materials into porous liquids, such as fluorescent or photoresponsive species, is much less investigated, but could offer additional advantages and/or use in different applications. For example, fluorescent porous liquids could be used as small molecule sensors, and photoresponsive liquids could enable controlled gas release using light. Recent proof-of-concept studies in the Greenaway group have proven that both types of these stimuli-responsive porous liquids are accessible, but the design and synthesis of both the initial porous material and subsequent porous liquid was time-consuming and the resultant material properties non-optimised. This project will build on these initial results, and our previous work on high-throughput POC synthesis and porous liquid discovery (Nature Commun., 2018, 9, 2849; Chem. Sci., 2019, 10, 9454), to screen and develop new stimuli-responsive porous liquids, followed by high-throughput screening of both their porous and optical properties (fluorescence, photoswitching).