CDI-Type I: Complex Catalyst Enabled via Computational Thinking

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0940768Vlachos CDI Themes: Understanding Complexity and From Data to KnowledgeThe PIs propose a computational framework for rational design of (bimetallic surface alloy) catalysts that can be used in chemical, petrochemical, environmental, and energy applications. Catalytic systems are spatially extended, emergent, and multiscale and demand a different approach for their design. The development of this framework can guide experimental efforts toward selection and synthesis of materials with desirable properties and can have an impact on various disciplines and industries. Despite the importance of catalysis and reaction engineering in the industrial and environmental sectors and the US economy, catalyst synthesis has by-and-large been an art rather than a science. The development of a rational framework for catalyst design has many challenges, including the combinatorial explosion in choosing multiple elements from the periodic table and suitable architectures, the multiscale nature of catalytic reaction systems, the responsiveness of catalysts to their environment (their structure and thus their performance could vary in response to the environmental conditions), the inherent complexity and emergent behavior of heteroepitaxial structures, and the need to meet multiple objectives simultaneously (catalyst activity, selectivity, and stability).Intellectual Merit The PIs proposed computational framework overcomes the above challenges and has the potential to enable transformative changes in catalyst design practices by formulating novel catalytic materials via computational thinking. This framework will be applied to an emerging, complex family of materials (surface alloy bimetallic catalysts) pioneered by one of the Co-PIs (Chen). This new framework starts by developing a detailed, multiscale kinetic model for a reaction at hand, using a recently introduced (by Vlachos' group) hierarchical multiscale framework, to unravel the complex, multiscale behavior of catalytic reactions. A systems' approach will be used to arrive at optimal material properties, along with the corresponding uncertainty, using a multiscale kinetics model. A large dataset of descriptors will be built via first principle methods for various materials architectures and elements of the periodic table. Data mining from this dataset will be coupled with the systems' approach to look at a small set of suitable materials. New multiscale modeling tools will be introduced. Finally, the materials will be tested experimentally to assess and provide feedback to the model predictions. The overall approach capitalizes on the symbiosis of understanding and modeling the complexity and emergent behavior of the systems (Theme 1) with data mining (of first principle models) to knowledge (Theme II) to arrive at candidate catalytic materials.Broader Impact This work has the potential to develop a systematic approach for designing new products and could impact the chemical, petrochemical, environmental, and energy sectors. The computational framework crosses multiple disciplines, ranging from catalysis, surface science, reaction engineering, systems' engineering (optimization), and applied mathematics and computation, to reach out to industrial practitioners for chemicals and energy production and emissions reduction of high economic and societal interest. It serves as a prototype for product engineering of complex, emergent, multidimensional systems. The PIs plan to leverage the industrial network of their center for catalytic science and technology (CCST) led by Vlachos and the University of Delaware Energy Institute (UDEI) led be Chen to reach out via newsletters, annual reports, annual symposia, publications, and webinars. Ethernet-based dissemination of courses and seminars will be developed. Multidisciplinary education of students at various levels and of postdoctoral fellows via various means and involvement of students from underrepresented groups are also proposed. They will also utilize existing networks between the college of engineering and local middle and high schools to demonstrate the importance of mathematics, science, and engineering in solving societal problems.