CBE Exxon-Mobil Lecture: Edward Maginn, University of Notre Dame, “Keeping it Cool: Leveraging Molecular Simulation and Data-Driven Methods for Next-Generation Refrigeration”

Content

Exxon-Mobil Lecture

Edward Maginn, University of Notre Dame 

“Keeping it Cool: Leveraging Molecular Simulation and Data-Driven Methods for Next-Generation Refrigeration” 

Hosts:  Peng Bai and Zhu Chen

Abstract: 

Most refrigerants used today are hydrofluorocarbons (HFCs), potent greenhouse gases with global-warming potentials 2000–4000 times that of CO2. Their environmental impact is compounded by high leak rates—nearly 90% of refrigerants eventually escape into the atmosphere—and the massive energy demand of HVACR systems, which account for up to 40% of U.S. building electricity usage. Consequently, the U.S. and international partners are phasing down HFCs under agreements like the Kigali Amendment and the AIM Act. This creates a tremendous societal challenge to responsibly replace billions of kilograms of incumbent refrigerants. The NSF ERC project EARTH was formed to address this by developing strategies for both repurposing existing refrigerants and discovering sustainable alternatives. 

In this talk, I will discuss our efforts to address this challenge by integrating molecular simulations with machine learning methods. We have used data science methods to develop highly accurate intermolecular potentials for a wide class of HFCs, enabling the prediction of essential thermophysical properties for refrigerants and their complex mixtures. We leverage these tools to discover new solvents capable of separating azeotropic mixtures of existing HFCs, a key step for recycling. We use active learning to minimize both computational cost and experimental time. Finally, moving beyond existing fluids, we have combined group contribution approaches with Gaussian process regression to develop rapid screening methods for millions of potential replacements for high-GWP HFCs. These approaches demonstrate how integrating machine learning with fundamental physics-based simulations leads to faster property predictions and new design principles for sustainable materials. 

Bio: 

Edward Maginn is the Keough-Hesburgh Professor in the Department of Chemical and Biomolecular Engineering at the University of Notre Dame. He also serves as Notre Dame’s Associate Vice President of Research. His research group develops and applies advanced molecular simulation methods to study the structure and thermophysical properties of fluids. Maginn was a pioneer in the use of molecular simulations to investigate ionic liquids and holds nine patents in the field. He has over 270 peer-reviewed publications and has written 10 book chapters. He is a Fellow of the American Institute of Chemical Engineers, the American Association for the Advancement of Science, and the National Academy of Inventors. He is a Trustee and Executive Director of the non-profit CACHE Corporation, which promotes the use of computational methods in chemical engineering. 

He has BS in chemical engineering from Iowa State University and a PhD in chemical engineering from the University of California, Berkeley. He worked for Procter and Gamble from 1987-1990 and has been on the Notre Dame faculty since 1995.