Kinetic modeling of microbially-driven redox chemistry of subsurface environments: coupling transport, microbial metabolism and geochemistry

Hunter, Kimberley S.; Wang, Yifeng; Cappellen, Philippe Van

doi:10.1016/s0022-1694(98)00157-7

Cited by 299 publications

(243 citation statements)

References 73 publications

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“…The difference between them lies in regulation of their execution, which follow the principles used by Hunter et al [35] and Berg et al [3] Organic [EA], so that the primary redox reaction of OM degradation no longer follows a first-order process. This complex system of priorities and rates was implemented in the model by calculating the fraction, f i , of electrons consumed by the jth primary reaction using the elegant formula of Hunter et al [35] (Eqn 3):…”

Section: Model Inputs and Calculationsmentioning

confidence: 99%

A three-dimensional reactive transport model for sediments, incorporating microniches

Sochaczewski¹,

Stockdale²,

Davison³

et al. 2008

Environ. Chem.

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Environmental context. Modelling of discrete sites of diagenesis in sediments (microniches) has typically been performed in 1-D and has involved a limited set of components. Here we present a new 3-D model for microniches within a traditional vertical sequence of redox reactions, and show example modelled niches of a range of sizes, close to the sediment-water interface. Microniche processes may have implications for understanding trace metal diagenesis, via formation of sulfides. The model provides a quantitative framework for examining microniche data and concepts.Abstract. Most reactive transport models have represented sediments as one-dimensional (1-D) systems and have solely considered the development of vertical concentration gradients. However, application of recently developed microscale and 2-D measurement techniques have demonstrated more complicated solute structures in some sediments, including discrete localised sites of depleted oxygen, and elevated trace metals and sulfide, referred to as microniches. A model of transport and reaction in sediments that can simulate the dynamic development of concentration gradients occurring in 3-D was developed. Its graphical user interface allows easy input of user-specified reactions and provides flexible schemes that prioritise their execution. The 3-D capability was demonstrated by quantitative modelling of hypothetical solute behaviour at organic matter microniches covering a range of sizes. Significant effects of microniches on the profiles of oxygen and nitrate are demonstrated. Sulfide is shown to be readily generated in microniches within 1 cm of the sediment surface, provided the diameter of the reactive organic material is greater than 1 mm. These modelling results illustrate the geochemical complexities that arise when processes occur in 3-D and demonstrate the need for such a model. Future use of high-resolution measurement techniques should include the collection of data for relevant major components, such as reactive iron and manganese oxides, to allow full, multicomponent modelling of microniche processes.

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Section: Model Inputs and Calculationsmentioning

confidence: 99%

A three-dimensional reactive transport model for sediments, incorporating microniches

Sochaczewski¹,

Stockdale²,

Davison³

et al. 2008

Environ. Chem.

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“…Such environments include stream sediments, groundwater Fe seeps, wetland surface and rhizosphere sediments, cave walls, irrigation ditches, subsurface boreholes, municipal and industrial water distribution systems, and hydrothermal vents (Emerson 2000). Bacterial Fe(II) oxidation may also occur in association with microscale redox zonation within low-porosity matrix aggregates in subsurface sediments (Hunter, Wang, and VanCappellen 1998).…”

Section: Circumneutral Bacterial Fe(ii) Oxidationmentioning

confidence: 99%

Potential for Microscale Bacterial Fe Redox Cycling at the Aerobic-Anaerobic Interface

Roden

Sobolev

Glazer

et al. 2004

Geomicrobiology Journal

137

105

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“…Numerical reactive transport models that can represent multiple components and include a comprehensive set of secondary reactions triggered by organic degradation are essential for evaluating the overall consequences in contaminated subsurface systems (for reviews of such models, see Hunter et al [1998], Islam et al [2001], Barry et al [2002], , Steefel et al [2005], and Thullner et al [2007]). Biogeochemical models have provided important insights into contaminated groundwater sites.…”

Section: Introductionmentioning

confidence: 99%

Reactive transport modeling of geochemical controls on secondary water quality impacts at a crude oil spill site near Bemidji, MN

Bekins

Cozzarelli

et al. 2015

Water Resources Research

131

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Anaerobic biodegradation of organic amendments and contaminants in aquifers can trigger secondary water quality impacts that impair groundwater resources. Reactive transport models help elucidate how diverse geochemical reactions control the spatiotemporal evolution of these impacts. Using extensive monitoring data from a crude oil spill site near Bemidji, Minnesota (USA), we implemented a comprehensive model that simulates secondary plumes of depleted dissolved O 2 and elevated concentrations of Mn 21 , Fe 21 , CH 4 , and Ca 21 over a two-dimensional cross section for 30 years following the spill. The model produces observed changes by representing multiple oil constituents and coupled carbonate and hydroxide chemistry. The model includes reactions with carbonates and Fe and Mn mineral phases, outgassing of CH 4 and CO 2 gas phases, and sorption of Fe, Mn, and H 1 . Model results demonstrate that most of the carbon loss from the oil (70%) occurs through direct outgassing from the oil source zone, greatly limiting the amount of CH 4 cycled down-gradient. The vast majority of reduced Fe is strongly attenuated on sediments, with most (91%) in the sorbed form in the model. Ferrous carbonates constitute a small fraction of the reduced Fe in simulations, but may be important for furthering the reduction of ferric oxides. The combined effect of concomitant redox reactions, sorption, and dissolved CO 2 inputs from source-zone degradation successfully reproduced observed pH. The model demonstrates that secondary water quality impacts may depend strongly on organic carbon properties, and impacts may decrease due to sorption and direct outgassing from the source zone.

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Kinetic modeling of microbially-driven redox chemistry of subsurface environments: coupling transport, microbial metabolism and geochemistry

Cited by 299 publications

References 73 publications

A three-dimensional reactive transport model for sediments, incorporating microniches

A three-dimensional reactive transport model for sediments, incorporating microniches

Potential for Microscale Bacterial Fe Redox Cycling at the Aerobic-Anaerobic Interface

Reactive transport modeling of geochemical controls on secondary water quality impacts at a crude oil spill site near Bemidji, MN

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