DMREF: Accelerating the Discovery and Development of Nanoporous 2D Materials (N2DMs) and Membranes for Advanced Separations

纳米多孔氧化物是一种三维晶体材料，经常用于各种重要的化学过程，如吸附、催化、离子交换和化学分离。然而，它们的化学结构和加工方式往往限制了它们的化学功能。该项目将研究一大类被称为纳米多孔二维材料（n2dm）的材料，以识别、合成和表征具有新化学功能的纳米多孔氧化物，并可制成薄的二维片状结构。在薄层中形成纳米多孔氧化物克服了与分子通过材料缓慢扩散相关的限制，提供了具有高表面积的结构，并且适用于涂覆用于膜分离的材料。该项目将包括合成和表征n2dm的实验、n2dm的计算机建模以将其化学结构与性能联系起来，以及为n2dm开发新的数据分析方法。项目团队将利用该项目的成果开发一门名为“可持续发展的纳米多孔材料设计”的新课程。该团队还将与当地K-12学生和教师一起参与研究和课程开发。目前的n2dm在吸附剂、催化剂和膜方面表现出很大的潜力。大量可能的新型N2DM结构及其复杂的掺杂剂和阳离子分布，为发现和利用其基本特性提供了新的机遇和挑战。该项目涉及N2DM的合成和表征，N2DM的多尺度建模，以及N2DM分析新方法的开发。工作的关键要素是：(1)生成N2DM结构数据库；(2)为两个选定的应用开发N2DM的分层模型和数据驱动的结构-性质分析；(3)预测硅N2DM合成-结构关系；(4)合成N2DM和膜并实验确定它们的结构-性质关系；(5)为N2DM创建一个协作和信息学平台。该项目将帮助学生熟悉材料基因组计划的目标，并训练他们在材料开发和表征方面的能力。

Nanoporous oxides are three-dimensional crystalline materials that are frequently used in a variety of important chemical processes, such as adsorption, catalysis, ion exchange, and chemical separations. However, their chemical structure and the way in which they are processed often limit their chemical functionalities. This project will investigate a broad class of materials called nanoporous two-dimensional materials (N2DMs) in an effort to identify, synthesize, and characterize nanoporous oxides that have new chemical functionalities and can be fabricated as thin, two-dimensional sheet-like structures. Forming nanoporous oxides in thin layers overcomes limitations associated with slow diffusion of molecules through the material, provides a structure with high surface area, and is amenable to coating the material for use in membrane separations. The project will involve a combination of experiments to synthesize and characterize N2DMs, computer modeling of N2DMs to correlate their chemical structure with performance, and the development of new data analytics methodologies for N2DMs. The project team will use results of the project to develop a new course titled "Nanoporous Materials Design for Sustainability". The team will also engage local K-12 students and teachers in the research and curriculum development.Current N2DMs show promise as adsorbents, catalysts, and membranes. The vast range of possible new N2DM structures, and their complex dopant and cation distributions, represent new opportunities and challenges to discover and exploit their fundamental characteristics. This project involves synthesis and characterization of N2DMs, multiscale modeling of N2DMs, and development of new methodologies for N2DM analytics. The key elements of the work are: (1) generate a N2DM structure database, (2) develop hierarchical models and data-driven structure-property analytics of N2DMs for two selected applications, (3) predict in-silico N2DM synthesis-structure relations, (4) synthesis N2DMs and membranes and experimentally determine their structure-property relations, and (5) create a collaboration and informatics platform for N2DMs. The project will help acquaint students with the goals of the Materials Genome Initiative and train them in materials development and characterization.