New molecules and materials, such as solvents, adsorbents and catalysts, are crucial for discovering novel pathways for energy and environmental sustainability. Molecules and materials determine the operating conditions and directly influence the cost-effectiveness, energy efficiency and overall performance of a chemical process. However, identifying materials with desired properties that address multiscale tradeoffs and conflicting economic, environmental and sustainability goals can be challenging. On the other hand, designing chemical process systems without considering the vast molecular design space may lead to suboptimal designs and missed opportunities for process intensification. Research in computer-aided molecular and process design (CAMPD) has emerged to address these challenges. In this talk, I will argue why we need to integrate molecular and process designs together, and how we can achieve such integration. I will draw specific examples from our recent CAMPD work on ionic liquid-based extractive distillation of hydrofluorocarbon (HFC) mixed-refrigerants exhibiting high global warming potential, and adsorption-based carbon capture with zeolites.
Dr. Faruque Hasan is a Professor and the Kim McDivitt and Phillip McDivitt Faculty Fellow in the Artie McFerrin Department of Chemical Engineering at Texas A&M University. He also serves as an Assistant Director of the Texas A&M Energy Institute. He received his B.Sc. in Chemical Engineering from Bangladesh University of Engineering & Technology in 2005 and a Ph.D. from National University of Singapore in 2010. After a postdoctoral training at Princeton University, he joined Texas A&M University in 2014. His research interests include nonlinear optimization and machine learning with applications to integrated molecular and process design, computer-aided process intensification, design of carbon capture, utilization and storage (CCUS), sustainable hydrogen economy, energy storage, and circular economy. Dr. Hasan is the recipient of an NSF CAREER award, Outstanding Young Researcher Award from the AIChE Computing and Systems Technology (CAST) Division, I&EC Research 2019 Class of Influential Researchers Award, an ACS PRF Doctoral New Investigator Award, Ralph E. Powe Junior Faculty Enhancement Award, and Best Paper Awards from Computers & Chemical Engineering (2015) and Journal of Global Optimization (2017). His research has been externally funded by the U.S. National Science Foundation, Department of Energy, American Chemical Society Petroleum Research Fund, Oak Ridge Associated Universities, and several industries. He served as a Director of AIChE CAST Division, and was a member of the National Academies of Science, Engineering and Medicine (NASEM) Committee on ‘Atmospheric methane removal: Development of a research agenda’.
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