Simulating Stable Isotope Ratios in Plumes of Groundwater Pollutants with <scp>BIOSCREEN‐AT‐ISO</scp>

Höhener, Patrick; Li, Zhi M.; Julien, Maxime; Nun, Pierrick; Robins, Richard J.; Remaud, Gérald S.

doi:10.1111/gwat.12472

Cited by 6 publications

(5 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The combined interpretation of solute concentrations and isotope ratios in sediment profiles and groundwater samples is a common approach to unravel natural transformations of nutrients and organic compounds, most prominently organic pollutants. − The interpretation relies on the phenomenon that kinetic isotope effects typically favor the transformation of molecules with light isotopes so that molecules with heavy isotopes become enriched in the remaining substrate. , Hence, an increase of isotope ratios, such as of 13 C/ 12 C or 15 N/ 14 N, along a transport path in groundwater or sediments can provide direct evidence of the natural transformation of a compound. This has been applied in the analysis of sulfate, , nitrate, and methane, among others, along with redox gradients and organic pollutants (e.g., BTEX, chlorinated ethenes, pesticides, and herbicides) − at contaminated sites. Conversely, the absence of isotope fractionation, despite a concentration decrease, is commonly interpreted as evidence of the absence of reactive turnover.…”

Section: Introductionmentioning

confidence: 99%

Mass-Transfer-Limited Biodegradation at Low Concentrations—Evidence from Reactive Transport Modeling of Isotope Profiles in a Bench-Scale Aquifer

Sun

Mellage

Gharasoo

et al. 2021

Environ. Sci. Technol.

View full text Add to dashboard Cite

Organic contaminant degradation by suspended bacteria in chemostats has shown that isotope fractionation decreases dramatically when pollutant concentrations fall below the (half-saturation) Monod constant. This masked isotope fractionation implies that membrane transfer is slow relative to the enzyme turnover at μg L −1 substrate levels. Analogous evidence of mass transfer as a bottleneck for biodegradation in aquifer settings, where microbes are attached to the sediment, is lacking. A quasi-two-dimensional flow-through sediment microcosm/tank system enabled us to study the aerobic degradation of 2,6-dichlorobenzamide (BAM), while collecting sufficient samples at the outlet for compound-specific isotope analysis. By feeding an anoxic BAM solution through the center inlet port and dissolved oxygen (DO) above and below, strong transverse concentration cross-gradients of BAM and DO yielded zones of low (μg L −1 ) steady-state concentrations. We were able to simulate the profiles of concentrations and isotope ratios of the contaminant plume using a reactive transport model that accounted for a mass-transfer limitation into bacterial cells, where apparent isotope enrichment factors *ε decreased strongly below concentrations around 600 μg/L BAM. For the biodegradation of organic micropollutants, mass transfer into the cell emerges as a bottleneck, specifically at low (μg L −1 ) concentrations. Neglecting this effect when interpreting isotope ratios at field sites may lead to a significant underestimation of biodegradation.

show abstract

Section: Introductionmentioning

confidence: 99%

Mass-Transfer-Limited Biodegradation at Low Concentrations—Evidence from Reactive Transport Modeling of Isotope Profiles in a Bench-Scale Aquifer

Sun

Mellage

Gharasoo

et al. 2021

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…The dual isotope approach is sensitive to reaction mechanisms, and allows for the prediction of isotope ratios in groundwater as a function of time and space. This provides the user of BIOSCREEN-AT-ISO with information on the degradation and/or sorption of contaminants in the aquifer [379].…”

Section: Bioscreenmentioning

confidence: 99%

“…The simple and intuitive interface, the technical support, the visualisation, and the availability of manuals make them the first choice for beginners [378]. • The ease of development and modification, advances in understanding the mechanisms of mass transfer, and access to open source codes are leading these modelling tools to be created and shared with potential users [76,379].…”

mentioning

confidence: 99%

A Critical Review of the Modelling Tools for the Reactive Transport of Organic Contaminants

Samborska-Goik,

Pogrzeba

2024

Applied Sciences

View full text Add to dashboard Cite

The pollution of groundwater and soil by hydrocarbons is a significant and growing global problem. Efforts to mitigate and minimise pollution risks are often based on modelling. Modelling-based solutions for prediction and control play a critical role in preserving dwindling water resources and facilitating remediation. The objectives of this article are to: (i) to provide a concise overview of the mechanisms that influence the migration of hydrocarbons in groundwater and to improve the understanding of the processes that affect contamination levels, (ii) to compile the most commonly used models to simulate the migration and fate of hydrocarbons in the subsurface; and (iii) to evaluate these solutions in terms of their functionality, limitations, and requirements. The aim of this article is to enable potential users to make an informed decision regarding the modelling approaches (deterministic, stochastic, and hybrid) and to match their expectations with the characteristics of the models. The review of 11 1D screening models, 18 deterministic models, 7 stochastic tools, and machine learning experiments aimed at modelling hydrocarbon migration in the subsurface should provide a solid basis for understanding the capabilities of each method and their potential applications.

show abstract

“…Position-specific modeling of isotope ratiosA model for the temporal evolution of the isotope ratio at each specific position during the reaction of MTBE was developed based on equations which were published previously (Höhener et al, 2017).…”

Section: 6mentioning

confidence: 99%

“…Figure 3 presents the evolution of  13 C on both degraded MTBE and formed TBA carbon positions. The development of this model can help predicting the isotope changes in MTBE along a contaminant plume of gasoline in groundwater or soil using the 3-dimensional transport code BIOSCREEN-AT-ISO (Höhener et al 2017).…”

Section: Modeling Mtbe Abiotic Degradationmentioning

confidence: 99%

Intramolecular isotope effects during permanganate oxidation and acid hydrolysis of methyl tert-butyl ether

Julien

Gori²,

Höhener³

et al. 2020

Chemosphere

Self Cite

View full text Add to dashboard Cite

Stable isotopes have been widely used to monitor remediation of environmental contaminants over the last decades. This approach gives a good mechanistic description of natural or assisted degradation of organic pollutants, such as methyl tert-butyl ether (MTBE). Since abiotic degradation seems to be the most promising assisted attenuation method, the isotopic fractionation associated with oxidation and hydrolysis processes need to be further investigated in order to understand better these processes and make their monitoring more efficient. In this study, position-specific isotope effects (PSIEs) associated with permanganate oxidation and acid hydrolysis of MTBE were determined using isotope ratio monitoring by 13 C Nuclear Magnetic Resonance (irm-13 C NMR) combined with isotope ratio monitoring Mass Spectrometry (irm-MS). The use of this Position-Specific Isotopic Analysis (PSIA) method makes it possible to observe a specific normal IE associated with each of these two abiotic degradation mechanisms. The present work demonstrates that the 13 C isotope pattern of the main degradation product, tert-butyl alcohol (TBA), depends on the chemical reaction by which it is produced. Furthermore, this study also demonstrates that PSIA at natural abundance can give new insights into reaction mechanisms and that this methodology is very promising for the future of modeling the remediation of organic contaminants.

show abstract

Simulating Stable Isotope Ratios in Plumes of Groundwater Pollutants with BIOSCREEN‐AT‐ISO

Cited by 6 publications

References 20 publications

Mass-Transfer-Limited Biodegradation at Low Concentrations—Evidence from Reactive Transport Modeling of Isotope Profiles in a Bench-Scale Aquifer

Mass-Transfer-Limited Biodegradation at Low Concentrations—Evidence from Reactive Transport Modeling of Isotope Profiles in a Bench-Scale Aquifer

A Critical Review of the Modelling Tools for the Reactive Transport of Organic Contaminants

Intramolecular isotope effects during permanganate oxidation and acid hydrolysis of methyl tert-butyl ether

Contact Info

Product

Resources

About