Multicomponent transport with coupled geochemical and microbiological reactions: model description and example simulations

Tebes-Stevens, Caroline; Valocchi, Albert J.; VanBriesen, Jeanne M.; Rittmann, Bruce E.

doi:10.1016/s0022-1694(98)00104-8

Cited by 95 publications

(48 citation statements)

References 35 publications

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“…A common method to estimate spatial distributions of chemical species concentrations and associated reaction rates is to employ numerical modeling. A series of mathematical formulations are available in the literature, which are included in a variety of codes (Rubin 1990;Yeh and Tripathi 1991;Friedly and Rubin 1992;Lichtner 1996;Steefel and MacQuarrie 1996;Tebes-Stevens et al 1998;Clement et al 1998;Saaltink et al 1998;Parkhurst and Appelo 1999;Robinson et al 2000;Molins et al 2004). All these methodologies are based on the idea that reactive transport problems can be reformulated mathematically in terms of chemical components, defined as linear combinations of reactive species concentrations.…”

Section: Introductionmentioning

confidence: 99%

Conditional Probability Density Functions of Concentrations for Mixing-Controlled Reactive Transport in Heterogeneous Aquifers

2008

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This paper presents an approach conducive to an evaluation of the probability density function (pdf) of spatio-temporal distributions of concentrations of reactive solutes (and associated reaction rates) evolving in a randomly heterogeneous aquifer. Most existing approaches to solute transport in heterogeneous media focus on providing expressions for space-time moments of concentrations. In general, only low order moments (unconditional or conditional mean and covariance) are computed. In some cases, this allows for obtaining a confidence interval associated with predictions of local concentrations. Common applications, such as risk assessment and vulnerability practices, require the assessment of extreme (low or high) concentration values. We start from the well-known approach of deconstructing the reactive transport problem into the analysis of a conservative transport process followed by speciation to (a) provide a partial differential equation (PDE) for the (conditional) pdf of conservative aqueous species, and (b) derive expressions for the pdf of reactive species and the associated reaction rate. When transport at the local scale is described by an Advection Dispersion Equation (ADE), the equation satisfied by the pdf of conservative species is non-local in space and time. It is similar to an ADE and includes an additional source term. The latter involves the contribution of dilution effects that counteract dispersive fluxes. In general, the PDE we provide must be solved numerically, in a Monte Carlo framework. In some cases, an approximation can be obtained through suitable localization of the governing equation. We illustrate the methodology to depict key features of transport in randomly stratified media in Math Geosci the absence of transverse dispersion effects. In this case, all the pdfs can be explicitly obtained, and their evolution with space and time is discussed.

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Section: Introductionmentioning

confidence: 99%

Conditional Probability Density Functions of Concentrations for Mixing-Controlled Reactive Transport in Heterogeneous Aquifers

2008

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“…K + is more tenaciously held than Ca 2+ and appears retarded in the column effluent. As indicated by Samper et al, (2006), subroutines for solving microbial processes were verified against analytical solutions derived by Salvage and Yeh (1998) and against other codes such as BIOCLOG3D (Engesgaard, 2000) and FEREACT (Tebes-Stevens et al, 1998). CORE 2D V4 has been extensively used to model laboratory experiments (Samper et al, 2008a,b) and in situ experiments performed at Underground Rock Laboratories (URL) such as those of Mont Terri (Switzerland) within the context of DI-B (Samper et al, 2006b), DR and VE experiments, Mol (Belgium) in the framework of CERBERUS experiment (Samper et al, 2006a;Zhang et al, 2008), Bure (France) within DIR experiments, Äspö (Sweden) within the Redox Zone (Molinero et al, 2004;Molinero and Samper, 2006) and REX experiments (Yang et al, 2008b) and FEBEX experiment (Samper et al, 2008c) at Grimsel (Switzerland).…”

Section: Verification and Applications Of Corementioning

confidence: 99%

“…Numerical models have been increasingly used for this purpose, a trend that will continue because more sophisticated models and codes are being developed and computer costs keep decreasing. Significant efforts and attempts have been made during recent years toward the development of such tools (Kirkner et al, 1985;Kaluarachchi and Parker, 1990;Steefel and Van Cappellen, 1990;Lensing et al, 1994;Salvage and Yeh, 1998;Ayora et al, 1998;Steefel and Lichtner, 1998;Tebes-Stevens et al, 1998;Yabusaki et al, 1998;Chilakapati et al, 2000;Saaltink et al, 2000;Xu et al, 2000;Yeh, 2000;Ginn et al, 2001;Regnier et al, 2002;Saaltink et al, 2003;Pruess et al, 2004;Maher et al, 2006;Yang, 2006;Yang et al, 2007;Yang et al, 2008a,b). A recent review on reactive transport modelling is presented by Steefel et al(2005).…”

Section: Introductionmentioning

confidence: 99%

A sequential partly iterative approach for multicomponent reactive transport with CORE2D

Samper

Yang

2008

Comput Geosci

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“…Tebes-Stevensa, Valocchia [4] developed a reactive transport simulation code (FEREACT) to investigate the chemical reaction-based transport for cobalt and EDTA (Ethylene Diamine Tetra-acetic Acid) through an iron oxide-coated sand column. Prommer, Barry [5] presented numerical computation results for both reactive and non-reactive chemical species transport in an aquifer site contaminated by hydrocarbons.…”

Section: Introductionmentioning

confidence: 99%

Linking a Simulated Annealing Based Optimization Model with PHT3D Simulation Model for Chemically Reactive Transport Processes to Optimally Characterize Unknown Contaminant Sources in a Former Mine Site in Australia

Datta¹,

Petit²,

Palliser³

et al. 2017

JWARP

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Historical mining activities often lead to continuing wide spread contaminants in both groundwater and surface water in previously operational mine site areas. The contamination may continue for many years after closing down the mining activities. The essential first step for sustainable management of groundwater and development of remediation strategies is the unknown contaminant source characterization. In a mining site, there are multiple species of contaminants involving complex geochemical processes. It is difficult to identify the potential sources and pathways incorporating the chemically reactive multiple species of contaminants making the source characterization process more challenging. To address this issue, a reactive transport simulation model PHT3D is linked to a Simulated Annealing based the optimum decision model. The numerical simulation model PHT3D is utilized for numerically simulating the reactive transport process involving multiple species in the former mine site area. The simulation results from the calibrated PHT3D model are illustrated, with and without incorporating the chemical reactions. These comparisons show the utility of using a reactive, geochemical transport process' simulation model. Performance evaluation of the linked simulation optimization methodology is evaluated for a contamination scenario in a former mine site in Queensland, Australia. These performance evaluation results 433illustrate the applicability of linked simulation optimization model to identify the source characteristics while using PHT3D as a numerical reactive chemical species' transport simulation model for the hydro-geochemically complex aquifer study area.

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Multicomponent transport with coupled geochemical and microbiological reactions: model description and example simulations

Cited by 95 publications

References 35 publications

Conditional Probability Density Functions of Concentrations for Mixing-Controlled Reactive Transport in Heterogeneous Aquifers

Conditional Probability Density Functions of Concentrations for Mixing-Controlled Reactive Transport in Heterogeneous Aquifers

A sequential partly iterative approach for multicomponent reactive transport with CORE2D

Linking a Simulated Annealing Based Optimization Model with PHT3D Simulation Model for Chemically Reactive Transport Processes to Optimally Characterize Unknown Contaminant Sources in a Former Mine Site in Australia

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