As freshwater sources across the United States become scarcer, scientists are increasingly looking at ways to use seawater or wastewater from industrial processes, like those from energy production, to provide new, sustainable, and clean water in areas of need.

A group of professors at the University of Connecticut’s School of Engineering, in partnership with two national researchers, have just received a $1.5 million grant from the National Alliance for Water Innovation to build an “open-source modeling and optimization library for water treatment processes,” in an effort to enable innovation and intensification of desalination processes through shared computational resources that support research on desalination of water and related water treatment technologies. The said computational infrastructure has been identified by the U.S. Department of Energy as a critical need in the effort to design, develop, and build novel systems for secure, affordable, and energy efficient water supplies from non-traditional water sources.

The team includes George Bollas, UTC Endowed Chair Professor in Systems Engineering of the Chemical and Biomolecular Engineering Department and Director of the UTC Institute for Advanced Systems Engineering; Matthew Stuber, Assistant Professor of Chemical and Biomolecular Engineering; Jeffrey McCutcheon, Professor of Chemical and Biomolecular Engineering and Director of the Connecticut Center for Applied Separations Technology; Carl Laird, Principal Member of Technical Staff at the Center for Computing Research at Sandia National Laboratories; and Hubertus Tummescheit, Chief Solutions Officer and co-founder of Modelon Inc. The researchers anticipate that developing open-source libraries for the properties of concentrated brines, embedded in sharable dynamic simulation modules will help overcome challenges in the design and processing of saline water by providing models that accurately reflect the thermodynamic and kinetic processes involved in treating these alternative water sources. Currently, most water treatment plants rely on site-specific processes, whereas researchers are hoping to develop models and solutions that can be easily adaptable across the industry. Moreover, optimization and control of these processes require transparent mathematical models where the equations, assumptions, and range of model validity/accuracy are known to the researchers designing new water treatment plants. Existing process simulation software is often “black box,” that is the inputs and outputs can be evaluated, but not the internal processing and that existing software is not adaptable for customization.

The National Alliance for Water Innovation is headquartered at the Lawrence Berkley National Laboratory in Berkley, California. In 2019, the U.S. Department of Energy’s Energy-Water Desalination Hub selected the organization to bring together leading industry and academic partners to examine the “critical technical barriers and research needed to radically lower the cost and energy of desalination.” UConn is one of 19 research universities involved in the consortium, whose research is expected to last five years and is backed by at least $100 million from the U.S. Department of Energy.

Solutions and insights developed by the team of UConn researchers will be accessible from the ProteusLib project, an engineering software system that allows for modeling complex processes and customization. With a unique combination of expertise in electrolyte thermodynamics, process modeling, optimization, and water separation processes, the UConn team is uniquely positioned to overcome the limitations of today’s state-of-the-art in the simulation, synthesis, and design of water treatment processes and contribute to the vision of the United States for a sustainable future in the food-water-energy nexus. Modernization of such processes requires reliable computational tools that can serve as digital twins or virtual testbeds that support innovation. “Understanding of the thermodynamic and kinetic phenomena in concentrated multi-electrolyte, mixed-solvent solutions is a hundred-year old challenge originating in the pioneering work of Peter Debye that awarded him the Nobel Prize in 1936,” Bollas said. “Of course, the old theories and existing models have significant limitations when we deal with brines and water treatment facilities’ byproducts. Our goal is to capture as much understanding as possible about the physical phenomena in these processes, so that we can share with the research community computational modules that can lead to innovations in water treatment and a more sustainable future.”

For more information on NAWI and their projects, please click here.