A Multicomponent Reactive Transport Model for Integrated Surface-Subsurface Hydrology Problems

Sergi Molins, Daniil Svyatsky, Zexuan Xu, Ethan T. Coon, J. David Moulton

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9 Scopus citations

Abstract

Despite the widespread use of integrated hydrology models in a variety of applications, consideration of multicomponent reactive transport is still not common. The implementation of these processes requires coupling transport at the surface-subsurface interface and efficient solution of the non-linear geochemical model that is consistent with the integrated hydrology solution. The Advanced Terrestrial Simulator provides a flexible multiphysics framework that facilitated this process. In this work, the integrated reactive transport process kernel (PK) was weakly coupled to the integrated hydrology PK. In turn, integrated transport and reactions were coupled using an operator splitting approach. This splitting enabled an explicit solution of the integrated transport problem, including a novel algorithm to calculate exchange fluxes across the surface-subsurface interface and a point-by-point solution of the geochemical problem. Geochemical capabilities were added using well-established external codes, but rather than using a custom interface to each, a generic interface was used that clearly specifies the variables and operations used by the chemistry PK. The implementation is demonstrated with two example simulations: transport of a tracer in a soil column as it saturates over time and water ponds on the surface and reactive transport in a hillslope driven by successive wet-dry cycles that result in infiltration, runoff and exfiltration processes.

Original languageEnglish
Article numbere2022WR032074
JournalWater Resources Research
Volume58
Issue number8
DOIs
StatePublished - Aug 2022

Funding

This work is supported by the IDEAS Watersheds project funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research under Award no. DE-AC02-05CH11231. E.T.C. was supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research program through the SciDAC project, Coupling Approaches for Next Generation Architectures. The authors are indebted to the developers of Amanzi-ATS for capabilities this work builds upon. S.M. led the writing of this manuscript, contributed to the development of Alquimia and performed the simulations; D.S., E.T.C. and J.D.M. designed and implemented integrated transport in ATS; Z.X., S.M. and E.T.C developed the demonstration examples; J.D.M. is the principal investigator of the IDEAS Watersheds project. This manuscript has been co-authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This work is supported by the IDEAS Watersheds project funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research under Award no. DE‐AC02‐05CH11231. E.T.C. was supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research program through the SciDAC project, Coupling Approaches for Next Generation Architectures. The authors are indebted to the developers of Amanzi‐ATS for capabilities this work builds upon. S.M. led the writing of this manuscript, contributed to the development of Alquimia and performed the simulations; D.S., E.T.C. and J.D.M. designed and implemented integrated transport in ATS; Z.X., S.M. and E.T.C developed the demonstration examples; J.D.M. is the principal investigator of the IDEAS Watersheds project. This manuscript has been co‐authored by UT‐Battelle, LLC, under contract DE‐AC05‐00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid‐up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe‐public‐access‐plan ).

Keywords

  • integrated hydrology
  • modeling
  • reactive transport

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