CAREER: Building Chemical Synthesis Networks for Life Cycle Hazard Modeling

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1454414 (Eckelman). Industrial chemicals are fundamental to nearly every aspect of modern society and technology but also present potential hazards to the environment and public health. Robust data on both direct and indirect impacts from chemical production and transport are essential for reliable sustainability assessment of products and policies. Current practices suffer from generic empirical data, lack of statistically validated estimation tools, and poor integration with standard industry and government practices in tracking chemical hazards. This research will enable the next generation of chemicals life cycle assessment (LCA) while providing educational experiences to inspire the next generation of interdisciplinary chemical and environmental scientists. Through carefully structured project tasks, this effort will (1) Create a chemical synthesis network for environmental analysis and data generation, (2) Integrate green chemistry principles into a new computational structure for LCA, and (3) Apply LCA's network structure to inform national assessments of chemical supply chain resilience and vulnerability of critical water and wastewater infrastructure. The associated integrated education and outreach program will provide cutting-edge research opportunities, new courses, online educational materials, and demonstrations. Video modules will connect participants to the physical logistics of our chemical infrastructure, providing a bridge between traditional chemistry instruction and chemical and environmental engineering. Project research will be integrated into the PI's teaching, while new courses will include group projects relevant to research objectives.The proposed research will create a science-based, spatial, and dynamic modeling platform to enable next-generation sustainability assessment of chemicals. High-quality inventory data for hundreds of chemicals and validated estimation tools for thousands more will constitute an open toolkit for the global modeling community. Mechanistic process models will offer unprecedented accuracy in modeling chemical unit processes for LCA while still maintaining a conserved, network structure of energy and material flows upstream to resource extraction. New algorithms and metrics will integrate the inherent hazard approach of green chemistry with the systems approach of LCA. Research activities will leverage existing computational and modeling facilities at Northeastern and Sandia National Laboratory. The research tasks are anticipated to advance modeling and assessment capabilities in evaluating chemical technologies for public and private decision-making. Data, models, and results will be disseminated widely and structured to enable interoperability with existing modeling platforms. The integrated research and education plan will directly engage local students, teachers, and the public, potentially affecting thousands of students and citizens. The project will broaden participation in science and engineering by recruiting and mentoring student researchers from under-represented groups for high school (Young Scholars, Step-Up Programs), college (REU), and science teachers (RET). Design, delivery, and assessment of education and outreach activities will leverage existing capabilities and expertise from Northeastern's highly successful Center for STEM Education, the Graduate School of Engineering, and the Center for Teaching and Learning through Research and will build on the PI's experience in K-12 science instruction, teacher training, and online education.