Department of Chemistry, University College London, 20 Gower Street, London, WC1E 6BT, UK.
Adv Mater. 2020 Nov;32(44):e2002780. doi: 10.1002/adma.202002780. Epub 2020 Sep 21.
Porous materials are widely employed in a large range of applications, in particular, for storage, separation, and catalysis of fine chemicals. Synthesis, characterization, and pre- and post-synthetic computer simulations are mostly carried out in a piecemeal and ad hoc manner. Whilst high throughput approaches have been used for more than 30 years in the porous material fields, routine integration of experimental and computational processes is only now becoming more established. Herein, important developments are highlighted and emerging challenges for the community identified, including the need to work toward more integrated workflows.
多孔材料在广泛的应用中得到广泛应用，特别是在精细化学品的存储、分离和催化方面。合成、表征以及预合成和后合成的计算机模拟大多是零散和特别的方式进行的。虽然高通量方法在多孔材料领域已经使用了 30 多年，但实验和计算过程的常规集成现在才变得更加成熟。本文强调了重要的发展，并为该领域确定了新的挑战，包括需要努力实现更集成的工作流程。
