Grantee Research Project Results
Discovering Reaction Pathways and Designing Processes for a Sustainable, Circular, and Just Chemical Industry
EPA Grant Number: R841117Title: Discovering Reaction Pathways and Designing Processes for a Sustainable, Circular, and Just Chemical Industry
Investigators: Bakshi, Bhavik , Andino, Jean , Sherriff, Glenn , Viera, Emma
Institution: Arizona State University - Tempe , Unlimited Potential
EPA Project Officer: Spatz, Kyle
Project Period: March 1, 2025 through April 29, 2025
Project Amount: $1,500,000
RFA: Advancing Sustainable Chemistry (2024) RFA Text
Research Category: Endocrine Disruptors , Green Chemistry , Chemical Safety for Sustainability
Objective:
This work will develop new models, methods, and software tools for discovering and designing novel reaction networks and processes that are essential for transforming the US chemicals industry toward greater sustainability, circularity, and environmental justice. Specific goals include developing, i) an open-access model of the current US chemicals industry, ii) innovative methods for discovering novel circular chemical reaction networks, iii) approaches for engaging with local communities and quantifying environmental justice implications of current and prospective chemical industries at specific locations, iv) a framework for efficiently guiding the selection and design of better reaction networks and processes, v) applications to industrially- relevant products such as methanol and polyethylene and user-friendly software tools. We will use our model to evaluate the hypothesis that "as chemical processes transform toward net-zero greenhouse gas emissions, they will simultaneously become more circular and environmentally just."
Approach:
The model of the current US chemicals industry will harmonize data from the literature and open-access life cycle inventories using scientific principles and genera- tive artificial intelligence. It will also include information on cost, location, and demographics. Novel chemical processes will be discovered by using retrosynthetic analysis and large language models. Environmental justice metrics for current and alternative chemical processes will be calculated from estimated emissions in a region and its demographics. Stakeholder input will be obtained by community engagement. A novel approach for hierarchical screening of circular re- action networks will be developed with multiobjective optimization to identify chemical process alternatives that are best for sustainability, circularity, and environmental justice. All methods will be implemented as open-access tools that will be applied to selected chemical products in collaboration with industry.
Expected Results:
Results from this work will improve the environmental and societal per- formance of the chemicals industry. This will reduce the risk of unintended harm to people and the environment and improve the chance of discovering novel reaction pathways for making and recycling chemical products. Access to these models and tools will reduce inequities among researchers and encourage more work toward advancing sustainable chemistry. This work will improve data sharing platforms, result in new approaches, improve the life cycle evaluation of chemicals, and incorporate environmental justice considerations in sustainable chemistry and engineering.
Supplemental Keywords:
Reaction networks, ambient air, toxics, exposure, optimization, process design, pollution prevention, life-cycle analysis, machine learningProgress and Final Reports:
The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.