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，引发了人们对全球变暖和海洋酸化的严重担忧。碳捕获和封存与风能和太阳能等其他技术一起，被广泛视为防止大气二氧化碳水平进一步上升的重要工具。该项目的重点是开发选择性吸附二氧化碳和氮气的新材料。主要重点将是水对二氧化碳/氮气选择性和二氧化碳容量的影响。拟议工作的主要目标是开发集成的模拟、理论和实验方法，以了解水对纳米孔材料中二氧化碳/氮气分离的影响，并利用这些工具加快发现新的二氧化碳捕获材料。国际能源署认为，开发能够在高容量点源进行具有成本效益的碳捕获的新材料和技术，是应对气候变化的多管齐下办法的重要组成部分。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宣传活动将覆盖更广泛的受众。根据材料基因组倡议，该项目将通过精确结合预先组装的积木，促进制定新的战略，以创建具有可编程结构的金属-有机框架(MOF)材料。该项目将重点放在几个MOF平台上，这些平台可以通过改变有机连接物和引入骨架外阴离子、骨架外阳离子和重组的MOF节点来进行系统的调整。这些“平台”MOF选自已知的具有良好稳定性的MOF家族。通过使用机器人合成工具和机器学习算法，将加速MOF合成的优化。分子模拟将被用来测试新提出的材料变化，并提供对观察到的行为的分子水平的洞察。模拟模型将根据项目中收集的吸附数据进行验证，包括文献中极其稀缺的多组分吸附测量。所有模拟和实验吸附数据都将放入公众可访问的数据库中。对于最有希望的材料，分子位置和孔中排列的单晶X射线研究将使用一种不需要同步加速器访问的新技术进行。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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.