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muFlowReacT: A Library to Solve Multiphase Multicomponent Reactive Transport on Unstructured Meshes.

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Title: muFlowReacT: A Library to Solve Multiphase Multicomponent Reactive Transport on Unstructured Meshes.
Authors: Atteia, O.1 (AUTHOR) olivier.atteia@ensegid.fr, Prommer, H.2,3 (AUTHOR), Vlassopoulos, D.4 (AUTHOR), André, L.5 (AUTHOR), Cohen, G.1 (AUTHOR)
Source: Ground Water. May2024, Vol. 62 Issue 3, p357-370. 14p.
Subjects: Groundwater quality, Carbonate minerals, Unsaturated compounds, Mathematical ability, Advection, Geological carbon sequestration
Abstract: In this paper we present a new reactive transport code for the efficient simulation of groundwater quality problems. The new code couples the two previously existing tools OpenFoam and PhreeqcRM. The major objective of the development was to transfer and expand the capabilities of the MODFLOW/MT3DMS‐family of codes, especially their outstanding ability to suppress numerical dispersion, to a versatile and computationally efficient code for unstructured grids. Owing to the numerous, previously existing transport solvers contained in OpenFoam, the newly developed code achieves this objective and provides a solid basis for future expansions of the code capabilities. The flexibility of the OpenFoam framework is illustrated by the addition of diffusional processes for gaseous compounds in the unsaturated zone and the advection of gases (multiphase transport). The code capabilities and accuracy are illustrated through several examples: (1) a simple 2D case for conservative solute transport under saturated conditions, (2) a gas diffusion case with reactions in the unsaturated zone, (3) a hydrogeologically complex 3D reactive transport problem, and finally (4) the injection of CO2 into a deep aquifer with acidification being buffered by carbonate minerals. Article impact statement: This paper shows the setup of a new reactive code coupling OpenFoam and Phreeqc with specific abilities to solve small dispersion in unstructured mesh, and reactive gas transport. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:In this paper we present a new reactive transport code for the efficient simulation of groundwater quality problems. The new code couples the two previously existing tools OpenFoam and PhreeqcRM. The major objective of the development was to transfer and expand the capabilities of the MODFLOW/MT3DMS‐family of codes, especially their outstanding ability to suppress numerical dispersion, to a versatile and computationally efficient code for unstructured grids. Owing to the numerous, previously existing transport solvers contained in OpenFoam, the newly developed code achieves this objective and provides a solid basis for future expansions of the code capabilities. The flexibility of the OpenFoam framework is illustrated by the addition of diffusional processes for gaseous compounds in the unsaturated zone and the advection of gases (multiphase transport). The code capabilities and accuracy are illustrated through several examples: (1) a simple 2D case for conservative solute transport under saturated conditions, (2) a gas diffusion case with reactions in the unsaturated zone, (3) a hydrogeologically complex 3D reactive transport problem, and finally (4) the injection of CO2 into a deep aquifer with acidification being buffered by carbonate minerals. Article impact statement: This paper shows the setup of a new reactive code coupling OpenFoam and Phreeqc with specific abilities to solve small dispersion in unstructured mesh, and reactive gas transport. [ABSTRACT FROM AUTHOR]
ISSN:0017467X
DOI:10.1111/gwat.13345