Collaborative Research: CDI-type I: Discovery and design of new microporous zeolites.

技术摘要本项目旨在通过计算机辅助设计来加快发现新的有用沸石的速度。利用图论和有效的组合搜索，新的假设沸石骨架将被发现。将计算它们的物理性质，并评估它们对特定分子相互作用的可能有用性。将开发协助综合特定框架的工具，如模板识别。一个可搜索的假设沸石框架的互动数据库将在网上公开提供。用户将能够探索沸石的物理性质，并上传分子形状以找到最佳匹配的孔。此外，已经合成了新材料的用户将能够上传粉末衍射图案以找到最佳匹配，从而加速未知材料的结构解析。这项工作可以很好地改变沸石合成，允许在合成之前通过计算机辅助合理化来发现(和过滤)有用的沸石结构。这将使合成工作更有效地集中在目标结构上。LayPerson的抽象沸石可以说是最有用的材料类别之一。它们的结构包含晶体排列的孔隙和开放的通道，这些通道足够宽，可以让水和轻油分子等小分子进出。此外，它们的化学组成使其表现为固体酸。由于这些有用的性质，沸石在石油化工工业中得到了广泛的应用，人们正在努力合成具有不同吸附性能的新型沸石。目前，发现新沸石的速度很慢，基本上是通过反复试验来完成的。这个项目试图通过计算机辅助设计来加快发现新的有用沸石的速度。假想的有用沸石将通过数学、统计和计算方法进行预测，并计算它们的物理性质，以便识别潜在有用的沸石。这项工作可能会很好地改变沸石合成，允许在合成之前通过计算机辅助合理化来发现(和过滤)有用的沸石结构。这将使合成工作更有效地集中在目标结构上。

Technical abstractThis project seeks to accelerate the rate of discovery of new useful zeolites by computer-aided design. Using graph theory and efficient combinatorial searches, new hypothetical zeolite frameworks will be discovered. Their physical properties will be calculated and their likely usefulness for particular molecular interactions will be evaluated. Tools to assist the synthesis of particular frameworks, such as template identification, will be developed. A searchable interactive database of hypothetical zeolite frameworks will be openly available online. Users will be able to explore the physical properties of zeolites and to upload molecular shapes to find the best- matched pores. In addition, users who have synthesized a new material will be able to upload a powder diffraction pattern to find the best match, thereby accelerating the structure-solution of unknown materials. This work may well transform zeolite synthesis by allowing useful zeolite structures to be discovered (and filtered) ahead of synthesis by computer-assisted rationalization. This will allow synthesis efforts to be more efficiently focused on targeted structures.Layperson's abstractZeolites are arguably one of the most useful classes of materials. Their structures contain crystalline arrays of pores and open channels that are wide enough to allow small molecules such as water and light oil molecules to enter and leave. In addition, their chemical composition allows them to behave as solid acids. Because of these useful properties, zeolites are used extensively in the petrochemical industry, and there is significant effort to synthesize new zeolites with different absorption properties. Currently, the rate of discovery of new zeolites is slow, being done, essentially, through trial and error.This project seeks to accelerate the rate of discovery of new useful zeolites by computer-aided design. Hypothetical useful zeolites will be predicted by mathematical, statistical, and computational methods, and their physical properties will be computed in order to identify the potentially useful ones. This work may well transform zeolite synthesis by allowing useful zeolite structures to be discovered (andfiltered) ahead of synthesis by computer-assisted rationalization. This will allow synthesis efforts to be more efficiently focused on targeted structures.