Looking for some reference solutions for the reactive transport benchmark of MoMaS with SPECY

Carrayrou, Jérôme

doi:10.1007/s10596-009-9161-y

Cited by 17 publications

(21 citation statements)

References 26 publications

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“…We check convergence in our numerical experiments and focus on specific behaviour such as numerical oscillations. This benchmark is also studied by other participants [4,16,19,22]. Our results are in good agreement with theirs.…”

Section: Introductionsupporting

confidence: 91%

A global approach to reactive transport: application to the MoMas benchmark

Dieuleveult

Erhel

2009

Comput Geosci

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International audienceWater resource management involves numerical simulations in order to study contamination of groundwater by chemical species. Not only do the aqueous components move due to physical advection and dispersion processes, but they also react together and with fixed components. Therefore the mass balance couples transport and chemistry, and reactive transport models are PDEs coupled with nonlinear algebraic equations. In this paper, we present a global method based on the method of lines and DAE solvers. At each time step, nonlinear systems are solved by a Newton- LU method. We use this method to carry out numerical simulations for the reactive transport benchmark proposed by the MoMas research group. Although we study only 1D computations with a specific geochemical system, several difficulties arise. Numerical experiments show that our method can solve quite difficult problems, get accurate results and capture sharp fronts

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Section: Introductionsupporting

confidence: 91%

A global approach to reactive transport: application to the MoMas benchmark

Dieuleveult

Erhel

2009

Comput Geosci

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“…This concentration peak is due to the disequilibrium created by the injection of species X 3 . The influence of the more reactive medium B can be seen in the center of the domain, as indicated by the higher concentration of S. All codes produce very similar concentration profiles at [6,12,19,23,26] confirm the good agreement for other chemical species.…”

Section: Accuracy For 1d Easy Advective Test Casesupporting

confidence: 62%

“…For the 1D test cases, reference solutions are calculated using fine grids and small time steps, providing a basis for accuracy measurement. An example of this approach is given by Carrayrou [6]. The validity of these reference solutions has been controlled by successive mesh and time step refinements and by comparison with refined solution from the other codes.…”

Section: Methodology Of Comparisonmentioning

confidence: 99%

“…This constant time step length is determined by a CourantFriedrich-Levy stability criterion equal to one. The reader is refereed to Carrayrou [6] for additional details on the code formulation and its application to the MoMaS reactive transport benchmark.…”

Section: Specymentioning

confidence: 99%

“…We use four test cases, from the so-called Easy test case collection of the MoMaS reactive transport benchmark. Additional simulation results for these test cases and other test cases [10] are documented in the contributions by the individual participants [6,12,19,23,26].…”

Section: Introductionmentioning

confidence: 99%

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Comparison of numerical methods for simulating strongly nonlinear and heterogeneous reactive transport problems—the MoMaS benchmark case

et al. 2010

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Although multicomponent reactive transport modeling is gaining wider application in various geoscience fields, it continues to present significant mathematical and computational challenges. There is a need to solve and compare the solutions to complex benchmark problems, using a variety of codes, because such intercomparisons can reveal promising numerical solution approaches and increase confidence in the application of reactive transport codes. In this contribution, the results and performance of five current reactive transport codes are compared for the 1D and 2D subproblems of the so-called easy test case of the MoMaS benchmark (Carrayrou et al., Comput Geosci, 2009, this issue). This benchmark presents a simple fictitious reactive transport problem that highlights the main numerical difficulties encountered in real reactive transport problems. As a group, the codes include iterative and noniterative operator splitting and global implicit solution approaches. The 1D easy advective and 1D easy diffusive scenarios were solved using all codes, and, in general, there was a good agreement, with solution discrepancies limited to regions with rapid concentration changes. Computational demands were typically consistent with what was expected for the various solution approaches. The differences between solutions given by the three codes solving the 2D problem are more important. The very high computing effort required by the 2D problem illustrates the importance of parallel computations. The most important outcome of the benchmark exercise is that all codes are able to generate comparable results for problems of significant complexity and computational difficulty.Keywords MoMaS · Benchmark · Code intercomparison · Numerical methods for reactive transport · Direct substitution approach (DSA) · Differential and algebraic equations (DAE) · Sequential iterative approach (SIA) · Sequential noniterative approach (SNIA) 484 Comput Geosci (2010) 14:483-502

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Algorithms for activity correction models for geochemical speciation and reactive transport modeling

2021

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Reactive transport softwares are today one of the cornerstones of environmental research. They contain multiphysics with very complex algorithms, including flow, transport, chemical, and sometimes heat transport, mechanical, and/or biological algorithms. Because of this complexity, some parts of these algorithms still have not been sufficiently studied. In this work, we focus on algorithms for activity correction, a specific subset of equilibrium chemistry algorithms. We show that the most used algorithm (the inner fixed-point algorithm) or the most rigorous algorithm (the full Newton) might not be the most efficient, and we propose a new one, the outer fixed-point algorithm, which is more robust and faster than other algorithms.

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Looking for some reference solutions for the reactive transport benchmark of MoMaS with SPECY

Cited by 17 publications

References 26 publications

A global approach to reactive transport: application to the MoMas benchmark

A global approach to reactive transport: application to the MoMas benchmark

Comparison of numerical methods for simulating strongly nonlinear and heterogeneous reactive transport problems—the MoMaS benchmark case

Algorithms for activity correction models for geochemical speciation and reactive transport modeling

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