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.
