EAGER: Towards Multiscale Modeling, Optimization, and Uncertainty in Materials Design for CO2 Capture

智力优势：发现和设计用于高冲击能量应用领域的新材料（例如，沸石和金属有机框架，MOFs）代表了未来十年的主要科学挑战。这里提出的研究的主要目标是开发新的理论，算法和计算技术，用于发现和分析用于二氧化碳捕获和储存的新型材料。我们建议研究：(i)通过在多个尺度上建模，同时进行材料设计和工艺设计的新型优化框架；（ii）通过多尺度建模、模拟和优化发现新材料的方法；（三）材料设计中不确定性表征和量化的优化方法。我们期待新的和变革性的理论、算法和计算结果，以及新的方法将被开发出来，并应用于发现和设计用于二氧化碳捕获的新材料（如沸石、金属有机框架）。拟议活动产生的更广泛影响：拟议的方法有可能显著推进和改变发现用于二氧化碳捕获的新材料的方法，这些新材料将同时解决所需的性能和工艺性能。新材料的开发有可能对二氧化碳捕获和封存的挑战做出重大贡献，这直接影响到美国的能源安全和经济。更广泛的影响：研究和教育的整合：拟议的努力将整合本科生和研究生的参与，并将包括代表性不足的少数民族和访问学生。在本科阶段，PI已经使用并将引入二氧化碳捕获和封存方法作为高级设计项目的一部分，而在研究生阶段，PI打算将研究结果纳入过程系统工程优化研究生课程。学生将接受工艺设计、模拟、合成、优化、能源、沸石、金属有机框架、生命周期分析、不确定性分析和科学计算等方面的培训。扩大代表性不足群体的代表性：拟议的研究将扩大代表性不足群体的参与，因为它将旨在吸引研究生水平和本科，初级独立和高级论文水平的女性和少数民族学生。PI在促进化学工程的多样性方面有着良好的记录。他的学员具有不同的社会经济、种族和民族背景，其中包括（18）名女学生和博士后，其中许多人现在是美国或国外的杰出研究人员和教授。目前，PI指导1名西班牙裔博士生，2名女博士生和1名女高中生。PI将通过研讨会访问和会议期间的会议，继续为该项目招募代表性不足的群体，并吸引大三和大四学生进行独立研究工作。传播：拟议工作的结果将通过在国内和国际会议上的介绍、学术评审期刊出版物和通过一个专门的网站广泛传播给学术界和工业界的研究人员，该网站将描述方法、实施和结果。对社会的影响：拟议的研究有可能加速发现用于碳捕获的变革性新材料，从而实现美国的可持续发展目标。

Intellectual Merit: The discovery and design of novel materials (e.g., zeolites and metal organic frameworks, MOFs) for high impact energy application domains represents the major scientific challenge for the next decade. The primary objective of the research proposed here is to develop novel theoretical, algorithmic and computational techniques for the discovery and analysis of novel materials for carbon dioxide capture and storage. We propose to investigate: (i) novel optimization framework in simultaneous materials design and process design through modeling at multiple scales; (ii) approaches for the discovery of new materials via multiscale modeling, simulation and optimization; and (iii) optimization approaches for uncertainty characterization and quantification in materials design.We expect that new and transformative theoretical, algorithmic, and computational results, and novel methodologies will be developed and applied to the discovery and design of novel materials (e.g., zeolites, metal organic frameworks) for CO2 capture.Broader Impacts Resulting from the Proposed Activity: The proposed approach has the potential to significantly advance and transform the approaches for discovery of new materials for CO2 capture that will address desired properties and process performance in tandem. The development of novel materials has the potential to contribute significantly to the CO2 capture and sequestration challenge which affects directly the US energy security and economy.Broader Impacts:Integration of Research and Education: The proposed effort will integrate participation of undergraduate and graduate students and will include underrepresented minorities and visiting students. At the undergraduate level, the PI has used and will introduce CO2 capture and sequestration approaches as part of a senior design project, while at the graduate level, the PI intends to incorporate the findings in a graduate course on Optimization in Process Systems Engineering. The students will receive training in process design, simulation, synthesis, optimization, energy, zeolites, metal organic frameworks, life cycle analysis, uncertainty analysis, and scientific computation.Broaden Representation of Underrepresented Groups: The proposed research will broaden the participation of under-represented groups since it will aim at attracting female and minority students at the graduate level and the undergraduate junior independent and senior theses level. The PI has a proven record of promoting diversity in chemical engineering. His trainees have had diverse socioeconomic, racial and ethnical backgrounds, and have included (18) female students and postdoctoral fellows many of whom are now distinguished researchers and Professors in the US or abroad. Currently, the PI supervises 1 Hispanic doctoral student, 2 female doctoral students and 1 female high school student. The PI will continue recruiting efforts of under-represented groups for this project via meeting during his seminar visits and conferences, and attracting juniors and seniors for independent research work.Dissemination: The results of the proposed work will be broadly disseminated to researchers in academia and industry through presentations at domestic and international meetings, scholarly refereed journal publications and through a dedicated web site which will describe the approaches, implementations and results.Impact on Society: The proposed research has potential to accelerate the discovery of transformative new materials for carbon capture which will lead into meeting sustainability targets of the United States.