A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with application to reactive flow in single phase hydrothermal systems

Steefel, Carl I.; Lasaga, Antonio C.

doi:10.2475/ajs.294.5.529

Cited by 796 publications

(616 citation statements)

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“…An alternative expression for computing reactive surface area is given by Steefel and Lasaga (1994) 135) where A • mα and φ • m are the initial surface area and volume fraction of the mineral, respectively. In the case of secondary minerals that are not initially present and where no precursor mineral occurs with a non-zero volume fraction, both Eqns.…”

Section: Reactive Surface Area Evolutionmentioning

confidence: 99%

“…In a dual permeability (fracture-matrix) system, the surface area of the fracture in contact with the mobile fluid phase, A F (in units of m 2 fracture m −3 medium) is (Steefel and Lasaga, 1994) 138) where ϕ F is the fracture porosity and δ is the fracture aperture. To calculate the amount of mineral surface area present along the fracture, one can use the volume fraction of the primary dissolving phase as an estimate of the fraction of the fracture surface made up of that mineral…”

Section: Reactive Surface Area Evolutionmentioning

confidence: 99%

“…These reactions are represented as a parallel reaction network with potentially different reaction mechanisms. Since mineral-water reactions tend to be slow, they are generally represented with kinetic rate laws (Steefel and Lasaga, 1994).…”

Section: Reactive Transportmentioning

confidence: 99%

“…Fracture permeability changes can be approximated using the porosity change and an assumption of plane parallel fractures of uniform aperture (cubic law; Steefel and Lasaga (1994)). The 30 ascemdoe.org November 9, 2010 modified permeability, k, is then given by…”

Section: Fracture Permeability Changesmentioning

confidence: 99%

See 3 more Smart Citations

Mathematical Formulation Requirements and Specifications for the Process Models

Steefel¹,

Moulton²,

Pau³

et al. 2010

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Section: Reactive Surface Area Evolutionmentioning

confidence: 99%

Section: Reactive Surface Area Evolutionmentioning

confidence: 99%

Section: Reactive Transportmentioning

confidence: 99%

Section: Fracture Permeability Changesmentioning

confidence: 99%

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Mathematical Formulation Requirements and Specifications for the Process Models

Steefel¹,

Moulton²,

Pau³

et al. 2010

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“…Expressions for nonisothermal multiphase flow are given in Pruess (1987) and Pruess et al (1999). The transport equations are written in terms of total dissolved concentrations of chemical components, which are concentrations of the basis species plus their associated aqueous secondary species (Yeh and Tripathi, 1991;Steefel and Lasaga, 1994;Walter and others, 1994;Lichtner, 1996;and Xu and Pruess, 2001). If kinetically-controlled reactions occur between aqueous species, then additional ordinary differential equations need to be solved to link the total concentrations of the primary species with the evolving concentrations of the secondary species (Steefel and MacQuarrie, 1996).…”

Section: Governing Equationsmentioning

confidence: 99%

Disposal systems evaluations and tool development : Engineered Barrier System (EBS) evaluation.

Rutqvist¹,

Liu²,

Steefel³

et al. 2011

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Eric Sonnenthal (LBNL) Engineered Barrier System (EBS) Evaluation This page is intentionally left blank Engineered Barrier System (EBS) Evaluation 5 Executive SummaryKey components of the nuclear fuel cycle are short-term storage and long-term disposal of nuclear waste. The latter encompasses the immobilization of used nuclear fuel (UNF) and radioactive waste streams generated by various phases of the nuclear fuel cycle, and the safe and permanent disposition of these waste forms in geological repository environments. The engineered barrier system (EBS) plays a very important role in the long-term isolation of nuclear waste in geological repository environments. EBS concepts and their interactions with the natural barrier are inherently important to the long-term performance assessment of the safety case where nuclear waste disposition needs to be evaluated for time periods of up to one million years. Making the safety case needed in the decision-making process for the recommendation and the eventual embracement of a disposal system concept requires a multi-faceted integration of knowledge and evidence-gathering to demonstrate the required confidence level in a deep geological disposal site and to evaluate longterm repository performance.The focus of this report is the following:• Evaluation of EBS in long-term disposal systems in deep geologic environments with emphasis on the multi-barrier concept;• Evaluation of key parameters in the characterization of EBS performance;• Identification of key knowledge gaps and uncertainties;• Evaluation of tools and modeling approaches for EBS processes and performance.The above topics will be evaluated through the analysis of the following:• Overview of EBS concepts for various NW disposal systems;• Natural and man-made analogs, room chemistry, hydrochemistry of deep subsurface environments, and EBS material stability in near-field environments;• Reactive Transport and Coupled Thermal-Hydrological-Mechanical-Chemical (THMC) processes in EBS;• Thermal analysis toolkit, metallic barrier degradation mode survey, and development of a Disposal Systems Evaluation Framework (DSEF).This report will focus on the multi-barrier concept of EBS and variants of this type which in essence is the most adopted concept by various repository programs. Empasis is given mainly to the evaluation of EBS materials and processes through the analysis of published studies in the scientific literature of past and existing repository research programs. Tool evaluations are also emphasized, particularly on THCM processes and chemical equilibria. Although being an increasingly important aspect of NW disposition, short-term or interim storage of NW will be briefly discussed but not to the extent of the EBS issues relevant to disposal systems in deep geologic environments. Interim storage will be discussed in the report Evaluation of Storage Concepts FY10 Final Report (Weiner et al. 2010). Engineered Barrier System (EBS) Evaluation 6This page is intentionally left blank Engineered Barrier System (EBS) Eva...

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Inference of reactive transport model parameters using a Bayesian multivariate approach

Carniato

Schoups

Giesen

2014

Water Resources Research

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Parameter estimation of subsurface transport models from multispecies data requires the definition of an objective function that includes different types of measurements. Common approaches are weighted least squares (WLS), where weights are specified a priori for each measurement, and weighted least squares with weight estimation (WLS(we)) where weights are estimated from the data together with the parameters. In this study, we formulate the parameter estimation task as a multivariate Bayesian inference problem. The WLS and WLS(we) methods are special cases in this framework, corresponding to specific prior assumptions about the residual covariance matrix. The Bayesian perspective allows for generalizations to cases where residual correlation is important and for efficient inference by analytically integrating out the variances (weights) and selected covariances from the joint posterior. Specifically, the WLS and WLS(we) methods are compared to a multivariate (MV) approach that accounts for specific residual correlations without the need for explicit estimation of the error parameters. When applied to inference of reactive transport model parameters from column-scale data on dissolved species concentrations, the following results were obtained: (1) accounting for residual correlation between species provides more accurate parameter estimation for high residual correlation levels whereas its influence for predictive uncertainty is negligible, (2) integrating out the (co)variances leads to an efficient estimation of the full joint posterior with a reduced computational effort compared to the WLS(we) method, and (3) in the presence of model structural errors, none of the methods is able to identify the correct parameter values.

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A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with application to reactive flow in single phase hydrothermal systems

Cited by 796 publications

References 0 publications

Mathematical Formulation Requirements and Specifications for the Process Models

Mathematical Formulation Requirements and Specifications for the Process Models

Disposal systems evaluations and tool development : Engineered Barrier System (EBS) evaluation.

Inference of reactive transport model parameters using a Bayesian multivariate approach

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