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

EAGER：二氧化碳捕获材料设计中的多尺度建模、优化和不确定性

• 批准号: 1263165
• 负责人: Christodoulos Floudas
• 金额: $ 10万
• 依托单位: Princeton University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-04-01 至 2015-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1263165&HistoricalAwards=false
• 关键词: EAGER; Towards; Multiscale; Modeling; Optimization

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.

知识分子的优点：对高影响力应用领域的新型材料的发现和设计（例如，沸石和金属有机框架，MOF）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的是开发新型的理论，算法和计算技术，以发现和分析二氧化碳捕获和存储的新型材料。我们建议研究：（i）通过在多个尺度上建模的同时材料设计和过程设计中的新颖优化框架； （ii）通过多尺度建模，仿真和优化发现新材料的方法； （iii）在材料设计中的不确定性表征和定量的优化方法。我们期望将开发新的和变革性的理论，算法和计算结果，并将新方法应用于新颖材料的发现和设计（例如，Zeolites，Zeolites，Zeolites，Zeolites，用于二氧化碳捕获的金属有机框架。由提议的活动产生的boader影响：拟议的方法有可能显着促进和改变发现新材料的二氧化碳捕获方法，以解决所需的属性和过程性能。新型材料的开发有可能为直接影响美国能源安全和经济的二氧化碳捕获和隔离挑战做出重大贡献。BROADER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来访的学生。在本科级别，PI已使用并将引入二氧化碳捕获和隔离方法作为高级设计项目的一部分，而在研究生级别，PI打算将研究结果纳入过程系统工程的优化研究生课程。学生将接受过程设计，模拟，合成，优化，能量，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的培训。Broaden代表代表性不足的群体：拟议的研究将扩大不足的参与。代表团体，因为它将旨在吸引研究生层面的女性和少数族裔学生以及本科初级独立和高级论文级别。 PI具有促进化学工程多样性的可靠记录。他的学员拥有多样化的社会经济，种族和种族背景，包括（18）女学生和博士后研究员，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监督1名西班牙裔博士生，2名女博士生和1名女高中生。 PI将继续通过在研讨会的访问和会议期间开会为该项目招募代表性不足的团体的工作，并吸引大三学生和老年人进行独立研究工作。通过在国内和国际会议上的演讲，学术指导的期刊出版物以及通过专门的网站来描述社会的方法，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新材料的新材料，该材料有潜力将导致实现美国的可持续性目标。