WORM: The Water-Organic-Rock-Microbe Reaction Modeling Ecosystem

Arizona State University, Scottsdale AZ

Investigators

Abstract

This Division of Earth Sciences Geoinformatics Program award supports a two-year project to develop a free, open-source toolset for learning and running computer models of natural systems in which water reacts with rocks, organic matter, and microbes. These natural processes impact water quality and can be used to predict the effects of resource exploration on water quality and guide remediation efforts. The project has two primary goals: 1) making it easier for beginners to conduct geochemical computer models by providing fully adaptable examples online at no cost, and 2) making it easier for more experienced researchers to delve into the details of the models, expand the range of problems they can work on, and make rapid improvements over current capabilities. The Water-Organic-Rock-Microbe (WORM) Reaction Modeling Ecosystem will serve the needs of advanced researchers while also enabling new users to develop the skills to achieve research success in performing aqueous geochemical thermodynamic calculations for applications to the Earth Sciences. Computational tools will be accessible through a public online JupyterLab environment, featuring interactive notebooks crafted to introduce students and newcomers to topics in aqueous geochemistry and geobiochemistry. The software will be tailored to model mineral and organic solubilities in user-specified fluids, metal-ligand speciation in those fluids, consequences of water-organic-rock-microbe reactions, quantitative assessments of metabolic energy supplies in diverse environments, and stabilities of biomolecules in geological habitats. Advanced users will have access to the full range of tools and codes to process experimental thermodynamic data and expand data through estimation algorithms to address their research needs. The WORM geoinformatics platform will support geochemical modeling and prediction of: changes in water quality; weathering reactions that drive soil development; alteration of rocks throughout hydrothermal and metamorphic conditions; elemental transport in subduction zone fluids; evolution of ocean biogeochemistry; bioavailability of nutrients and toxins; energy supplies for microbial metabolism; and transformations of organic molecules in sedimentary basins. 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.