Collaborative Research: DMREF: GOALI: Discovering Materials for CO2 Capture in the Presence of Water via Integrated Experiment, Modeling, and Theory

在过去的一个世纪里，大气中的二氧化碳浓度迅速上升，引起了人们对全球变暖和海洋酸化的严重担忧。人们普遍认为，碳捕获和封存与风能和太阳能等其他技术一样，是防止大气中二氧化碳水平进一步上升的重要工具。本项目的重点是开发新的材料选择性吸附CO2和N2。主要的重点将是水对CO2/N2选择性和CO2容量的影响。这项工作的主要目标是开发综合模拟、理论和实验方法，以了解水对纳米多孔材料中CO2/N2分离的影响，并利用这些工具加速发现用于CO2捕获的新材料。国际能源机构认为，开发新材料和新技术，使高容量点源的碳捕获具有成本效益，是应对气候变化的多管齐下方法的重要组成部分。该项目将在一个高度跨学科的项目中为研究生和本科生的教育做出贡献。基于网络和视频的教育和外展活动将触及更广泛的受众。根据材料基因组计划，该项目将通过精确组合预组装的构建块，为创建具有可编程结构的金属有机框架（MOF）材料的新策略的发展做出贡献。该项目将重点关注几个MOF平台，这些平台可以通过改变有机连接体、引入框架外阴离子、框架外阳离子和重组MOF节点来进行系统调整。这些“平台”mof是从已知具有优异稳定性的mof家族中选择的。机器人合成工具与机器学习算法的结合将加速MOF合成的优化。分子模拟将用于测试新提出的材料变化，并为观察到的行为提供分子水平的见解。模拟模型将根据项目中收集的吸附数据进行验证，包括文献中极其缺乏的多组分吸附测量。所有模拟和实验吸附数据将放在可公开访问的数据库中。对于最有前途的材料，单晶x射线研究分子在孔隙中的定位和排列将使用一种不需要同步加速器进入的新技术进行。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

The concentration of carbon dioxide in the atmosphere has risen rapidly over the past century, creating significant concerns about global warming and ocean acidification. Carbon capture and sequestration is widely viewed as an essential tool, along with other technologies such as wind and solar energy, for keeping atmospheric CO2 levels from rising further. This project focuses on developing new materials for selective adsorption of CO2 versus N2. A primary emphasis will be the effect of water on CO2/N2 selectivity and CO2 capacity. The main goal of the proposed work is to develop integrated simulation, theoretical, and experimental methods for understanding the effect of water on CO2/N2 separations in nanoporous materials and to use these tools to speed up the discovery of new materials for CO2 capture. The development of new materials and technologies that enable cost-effective carbon capture at high-volume point sources is viewed by the International Energy Agency as an essential component of a many-pronged approach to combatting climate change. The project will contribute to the education of graduate and undergraduate students in a highly interdisciplinary project. Web and video-based education and outreach activities will reach a wider audience.In line with the Materials Genome Initiative, this project will contribute to the development of new strategies for creating metal-organic framework (MOF) materials with programmable structure, by precisely combining pre-assembled building blocks. The project will focus on a few MOF platforms that can be systematically tuned by changing the organic linkers and introducing extra-framework anions, extra-framework cations, and restructured MOF nodes. These “platform” MOFs are chosen from families of MOFs known to exhibit excellent stability. Optimization of MOF synthesis will be accelerated by use of robotic synthesis tools coupled with machine learning algorithms. Molecular simulation will be used to test new proposed material variations and provide molecular-level insights into observed behavior. The simulation models will be validated against adsorption data collected in the project, including multicomponent adsorption measurements, which are extremely scarce in the literature. All simulated and experimental adsorption data will be placed in publicly accessible databases. For the most promising materials, single-crystal X-ray studies of molecular siting and arrangements in the pores will be performed using a new technique that does not require synchrotron access.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.