Surface complexation modeling of arsenic mobilization from goethite: Interpretation of an in-situ experiment

Stolze, Lucien; Zhang, Di; Guo, Huaming; Rolle, Massimo

doi:10.1016/j.gca.2019.01.008

Cited by 55 publications

(35 citation statements)

References 70 publications

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“…Individual SCMs were developed to model As (III) and As(V) adsorption, separately, with adsorption sites of Surf_a for As (III) adsorption onto gray sediments and Surf_b for As(V) adsorption onto brown sediments. The models were developed using the geochemical codes of PHREEQC-3 (Parkhurst & Appelo, 2013), coupled with MATLAB software using the Iphreeqc module (Charlton & Parkhurst, 2011;Muniruzzaman & Rolle, 2016;Stolze et al, 2019) and the wateq4f.dat database (Ball & Nordstrom, 1991). A genetic algorithm calibration code was linked with Iphreeqc by MATLAB to estimate the parameters of the SCMs, including the equilibrium constants of each surface complexation reaction (log K) and the number of surface sites (m).…”

Section: 1029/2019wr025492mentioning

confidence: 99%

Quantifying Geochemical Processes of Arsenic Mobility in Groundwater From an Inland Basin Using a Reactive Transport Model

Gao

Jia

Guo

et al. 2020

Water Resources Research

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High arsenic (As) groundwater is frequently found in inland basins, yet the contributions of different processes to aqueous As distributions remain unresolved. In the Hetao Basin, a typical inland basin, groundwater As concentrations generally increased from the alluvial fan through the transition area to the flat plain. A geochemical process‐based reactive transport model was established to evaluate and quantify the processes of As mobilization in the northwestern Hetao Basin. Thirty‐six groundwater samples and eight sediment samples were collected from the alluvial fan to the flat plain to investigate the geochemical characteristics of the groundwater system. Along the approximate flow path, groundwater evolved from oxic‐suboxic conditions to anoxic conditions, with increasing concentrations of As, Fe (II), and NH4+, and decreasing Eh and SO42−/Cl−. Modeling results indicated that the observed concentrations of Fe (II) were caused by reductive dissolution of Fe (III) oxides and subsequent precipitation of mackinawite and siderite. Reductive dissolution of Fe (III) oxides was primarily driven by organic matter degradation (>75%), followed by H2S oxidation (<25%). More As was sequestered by mackinawite precipitation and adsorption than that released via abiotic reduction of Fe (III) oxides by H2S. Reductive dissolution of Fe (III) oxides was the dominant mechanism for liberating As in both the transition area and the flat plain (>70%), and As desorption under elevated pH and competitive adsorption by HCO3− and PO43− made an important contribution to As enrichment (up to 30%). Overall, this study provides an insight into the relative contributions of different geochemical processes to As enrichment in inland basins.

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Section: 1029/2019wr025492mentioning

confidence: 99%

Quantifying Geochemical Processes of Arsenic Mobility in Groundwater From an Inland Basin Using a Reactive Transport Model

Gao

Jia

Guo

et al. 2020

Water Resources Research

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“…As demonstrated in the study of Datta et al (2009), when anoxic groundwater discharges in rivers, mixing with oxic water leads to oxidation of dissolved iron and precipitation of iron oxides. This precipitation process also traps other dissolved elements, such as arsenic, that can be immobilized through sorption and incorporation in iron mineral phases (Kocar et al 2006;Jessen et al 2012;Stolze et al 2019). Datta et al (2009) measured large arsenic concentrations in shallow sediments along the Meghna river in Bangladesh.…”

Section: Mixing Fronts and Arsenic Attenuation In The Hyporheic Zonementioning

confidence: 99%

Mixing and Reactive Fronts in the Subsurface

Rolle

Borgne

2019

Reviews in Mineralogy and Geochemistry

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“…Besides the investigation of charge‐induced processes that was the main focus of this study, the model offers extended capability to capture a series of chemical reactions, including aqueous speciation, mineral precipitation‐dissolution, degradation and kinetic reactions, mobilization of heavy metals and metalloids, acidic front propagation, and radionuclides displacement and isotope fractionation, utilizing PHREEQC as a reaction engine. Therefore, the developed MMIT‐Clay framework can also be applied to subsurface systems where, besides charge interactions, other physical, chemical, and biological processes are of interest (e.g., Druhan et al, ; Fakhreddine et al, ; McNeece & Hesse, ; Molins et al, ; Poonoosamy et al, ; Prigiobbe & Bryant, ; Stolze et al, , ). The multidimensional and flow‐through perspective on multicomponent ionic transport in heterogeneous clayey formations introduced in this study could also be extended to fully 3‐D setups where complex anisotropy and flow topology may play a major role (e.g., Chiogna et al, ; Cirpka et al, ; Ye et al, , ).…”

Section: Discussionmentioning

confidence: 99%

Multicomponent Ionic Transport Modeling in Physically and Electrostatically Heterogeneous Porous Media With PhreeqcRM Coupling for Geochemical Reactions

Muniruzzaman

Rolle

2019

Water Resources Research

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Low-permeability aquitards, such as clay layers and inclusions, are of utmost importance for contaminant transport in groundwater systems. Although most dissolved species, contaminants, and clay surfaces are charged, the role of electrostatic interactions in subsurface flow-through systems has not been extensively investigated. This study presents a two-dimensional multicomponent reactive transport investigation of diffusive/dispersive and electrostatic processes in homogeneous and heterogeneous clay systems. The proposed approach is based on multiple continua and is capable to accurately describe charge interactions during ionic transport in the free water, diffuse layer, and interlayer water of charged porous media. The diffuse layer composition is simulated by considering a mean electrostatic potential following Donnan approach, whereas the interlayer composition is calculated by adopting the Gaines-Thomas convention. Diffusive/dispersive fluxes within each subcontinuum (free water, diffuse layer, and interlayer) are calculated solving the Nernst-Planck equation while maintaining a net zero-charge flux. Furthermore, the multidimensional flow and transport model is coupled with the geochemical code PHREEQC, by utilizing the PhreeqcRM module, thus enabling great flexibility to access all PHREEQC's reaction capabilities. The code is benchmarked in 1-D systems against other software and previously published experimental data. Successively, reactive transport simulations are performed in 2-D clayey-sandy flowthrough domains with spatially variable physical and electrostatic properties at both laboratory and field scales. The results reveal that different properties of surface charge, diffuse layer, and Coulombic interactions impact the transport of charged species and lead to distinct spatial distribution of the ions in the different subcontinua and to significantly different breakthrough curves.

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Surface complexation modeling of arsenic mobilization from goethite: Interpretation of an in-situ experiment

Cited by 55 publications

References 70 publications

Quantifying Geochemical Processes of Arsenic Mobility in Groundwater From an Inland Basin Using a Reactive Transport Model

Quantifying Geochemical Processes of Arsenic Mobility in Groundwater From an Inland Basin Using a Reactive Transport Model

Mixing and Reactive Fronts in the Subsurface

Multicomponent Ionic Transport Modeling in Physically and Electrostatically Heterogeneous Porous Media With PhreeqcRM Coupling for Geochemical Reactions

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