Elements: IonDB - A critically reviewed, open-access database of aqueous ion properties for engineering, chemistry, and geoscience research

Minerals dissolved in water are widespread in natural systems and industrial wastes. In addition to familiar examples like the sodium and chloride that make seawater salty, many valuable resources such as lithium, rare earth elements, or phosphorus are commonly encountered as charged particles (ions) dissolved in water. These resources are essential for manufacturing high-tech devices such as batteries, microchips, and computer screens. Therefore, technologies that can filter ions from water contribute to national security and public health, because they make it possible to recycle valuable substances from industrial waste, desalinate seawater to make drinking water, and remove hazardous pollutants from wastewater. To continue making filtration technologies more economical and effective, researchers need high quality information about the physical and chemical properties of ions, but this data is currently scattered throughout the literature and difficult for non-experts to interpret. This project will collect, critically review, and format ion property data to make it widely accessible to researchers and the public;. It will create an ion database or “IonDB” that can be used, among other things, to train machine learning models, and an interactive public website that allows exploration and download of the data. This project will also contribute to workforce development by supporting career development pathways for professional Research Software Engineers, who play an increasingly important role in developing software that saves time for scientists and engineers and increases the quality and reproducibility of their work. Advancing ion separation technology, and with it the physicochemical understanding of complex electrolytes such as continental brines, produced water from oil and gas exploration, and industrial wastes, requires a consistent, comprehensive, and machine-readable source of property data for ions and other dissolved aqueous species. This project will compile, review, and standardize data for key physicochemical properties (such as ionic and hydrated radius, diffusion coefficient, hydration energy, etc.) for many ions, and integrate that data into a robust, automated extract-transform-load processing pipeline that produces structured data and metadata in a .json format. This database will be disseminated via an existing open-source water chemistry library (pyEQL) which has been publicly available for more than 10 years and is used by numerous researchers in engineering and chemical sciences. In addition, the project will create an interactive website that includes descriptions of each property and makes it easy to explore and download the data without programming knowledge. The project team will encourage use of the database in broad scientific and engineering communities by conducting multiple training workshops, at least one of which will be recorded and made available for on-demand viewing. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria. NSF Award ID: 2513817 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Ryan Kingsbury | Institution: Princeton University, PRINCETON, NJ | Award Amount: $575,931 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2513817 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2513817.html