2024 Abstracts

Developing Integrated Hydro-biogeochemical Modeling from Batch to Watershed Scales


Xingyuan Chen1* (xingyuan.chen@pnnl.gov), Bing Li1, Zhi Li1, Sundar Niroula1, Tasneem Ahmadullah1, Peishi Jiang1, Katie Muller1, Glenn Hammond1, Jianqiu Zheng1, Hyun-Seob Song2, David Moulton3


1Pacific Northwest National Laboratory, Richland, WA; 2University of Nebraska–Lincoln, NE; 3Los Alamos National Laboratory, Los Alamos, NM



The Interoperable Design of Extreme-Scale Application Software (IDEAS)-Watersheds project focuses on developing general modeling capabilities and workflows that leverage a community software ecosystem to advance hydro-biogeochemical research in watersheds and river corridors and in turn make these advances available to the broader community. The IDEAS-Watersheds’ partnership with the Pacific Northwest National Laboratory River Corridor Science Focus Area aims to understand and quantify processes governing the cumulative effects of hydrologic exchange flows, dissolved organic matter chemistry, microbial activity, and disturbances on river corridor hydro-biogeochemical function from watershed to basin scales. The incorporation of hydrologic complexity and molecular-level characterization such as organic carbon chemistry will greatly improve a watershed hydro-biogeochemical model in capturing distinct water quality signatures across variations in land use, hydrogeology, climate, and disturbances. The team has developed a modeling pipeline that connects molecular characteristics with biogeochemical models and watershed reactive transport models. The organic carbon chemistry inferred from Fourier-transform ion cyclotron resonance mass spectrometry measurements is used to generate new reaction networks and kinetics, which are subsequently tested in PFLOTRAN in batch settings before being incorporated into Advanced Terrestrial Simulator (ATS)-PFLOTRAN for coupled hydrologic and biogeochemical modeling at the watershed scale. Researchers used this coupled model to study biogeochemical transformations of carbon and nitrogen in a few watersheds across the Yakima River Basin in the Pacific Northwest region of the United States. The biogeochemical hot spots and hot moments within the river corridors were found to be strongly influenced by variations in land use, hydrogeology, climate, and disturbances. This pipeline can be extended to allow the incorporation of other omics datasets (e.g., metatranscripts, metaproteomics, and metabolomics) when they become available. This work is also an example of interoperable model development, where generic interfaces such as Alquimia extend the capabilities available from single codes by bringing the capabilities of other codes in the software ecosystem to bear on each specific application.