Biogeochemical Transport Research Articles

Defining nutrient ecoregions for reference nitrogen and phosphorus concentrations in rivers from the major South American biomes

Delineating reference (i.e., baseline) riverine nutrient concentrations is essential to understand fundamental processes of biogeochemical transport from continents to the ocean, describe ecological conditions, and inform managers of best attainable conditions when attempting to control anthropogenic eutrophication. We used data from 434 Brazilian watersheds representative of major South American biomes covering over half the continental area, to estimate nutrient levels expected prior to anthropogenic development. We used a novel watershed-based approach to describe spatial patterns throughout Brazil and for the entire Amazon basin. This approach considered nitrogen (N) and phosphorus (P) independently and allowed removal of anthropogenic influences. The approach was useful where there were few unimpacted watersheds and low levels of urbanization had strong effects. We found reference total N concentrations were most closely related to biome, whereas total P levels related to percentage sand in soils in addition to climatic features influencing biomes. There was a wide range of N:P at this coarse level, suggesting P or co-limitation could occur in streams; many areas have intrinsically high background P and relatively low N, suggesting N-limitation of freshwaters could be widespread in South America, favoring nitrogen-fixing cyanobacterial blooms. We provide unique broad-scale analyses of spatial distribution of baseline nutrient levels for tropical and subtropical watersheds across continental scales.

Groundwater metabolome responds to recharge in fractured sedimentary strata

Understanding the sources, structure and fate of dissolved organic matter (DOM) in groundwater is paramount for the protection and sustainable use of this vital resource. On its passage through the Critical Zone, DOM is subject to biogeochemical conversions. Therefore, it carries valuable cross-habitat information for monitoring and predicting the stability of groundwater ecosystem services and assessing these ecosystems' response to fluctuations caused by external impacts such as climatic extremes. Challenges arise from insufficient knowledge on groundwater metabolite composition and dynamics due to a lack of consistent analytical approaches for long-term monitoring. Our study establishes groundwater metabolomics to decipher the complex biogeochemical transport and conversion of DOM. We explore fractured sedimentary bedrock along a hillslope recharge area by a 5-year untargeted metabolomics monitoring of oxic perched and anoxic phreatic groundwater. A summer with extremely high temperatures and low precipitation was included in the monitoring. Water was accessed by a monitoring well-transect and regularly collected for liquid chromatography-mass spectrometry (LC-MS) investigation. Dimension reduction of the resulting complex data set by principal component analysis revealed that metabolome dissimilarities between distant wells coincide with transient cross-stratal flow indicated by groundwater levels. Time series of the groundwater metabolome data provides detailed insights into subsurface responses to recharge dynamics. We demonstrate that dissimilarity variability between groundwater bodies with contrasting aquifer properties coincides with recharge dynamics. This includes groundwater high- and lowstands as well as recharge and recession phases. Our monitoring approach allows to survey groundwater ecosystems even under extreme conditions. Notably, the metabolome was highly variable lacking seasonal patterns and did not segregate by geographical location of sampling wells, thus ruling out vegetation or (agricultural) land use as a primary driving factor. Patterns that emerge from metabolomics monitoring give insight into subsurface ecosystem functioning and water quality evolution, essential for sustainable groundwater use and climate change-adapted management.

Oxidation of Dissolved Tetravalent Selenium by Birnessite: Se Isotope Fractionation and the Effects of pH and Birnessite Structure

Redox reactions control the mobility and bioavailability of selenium (Se) in biogeochemical systems, both modern and ancient. Se isotope ratio measurements (e.g., 82Se/76Se) have been developed to enhance understanding of biogeochemical transformations and transport of Se. Stable isotope ratios of many elements are known to be powerful indicators of redox reactions, and shifts in 82Se/76Se have been observed for Se reduction reactions. However, Se isotope shifts caused by naturally relevant oxidation reactions have not been published. Here, we report Se isotope fractionation factors for oxidation of Se(IV) by birnessite. Experiments were conducted at pH = 4.0 and 5.5, with two types of birnessite of contrasting composition at two concentrations of suspended birnessite. The results are consistent with a single 82Se/76Se fractionation factor, for all times during all experiments, of 0.99767 (±0.0035 2 s.d.). Expressed as ε, the fractionation is 2.33‰ (±0.08‰).

Supporting hierarchical soil biogeochemical modeling: version 2 of the Biogeochemical Transport and Reaction model (BeTR-v2)

Abstract. Reliable soil biogeochemical modeling is a prerequisite for credible projections of climate change and associated ecosystem feedbacks. This recognition has called for frameworks that can support flexible and efficient development and application of new or alternative soil biogeochemical modules in Earth system models (ESMs). The the Biogeochemical Transport and Reaction model version 1 (BeTR-v1) code (i.e., CLM4-BeTR) is one such framework designed to accelerate the development and integration of new soil biogeochemistry formulations into ESMs and to analyze structural uncertainty in ESM simulations. With a generic reactive transport capability, BeTR-v1 can represent multiphase (e.g., gaseous, aqueous, and solid), multi-tracer (e.g., nitrate and organic carbon), and multi-organism (e.g., plants, bacteria, and fungi) dynamics. Here, we describe the new version, Biogeochemical Transport and Reaction model version 2 (BeTR-v2), which adopts more robust numerical solvers for multiphase diffusion and advection and coupling between biogeochemical reactions and improves code modularization over BeTR-v1. BeTR-v2 better supports different mathematical formulations in a hierarchical manner by allowing the resultant model be run for a single topsoil layer or a vertically resolved soil column, and it allows the model to be fully coupled with the land component of the Energy Exascale Earth System Model (E3SM). We demonstrate the capability of BeTR-v2 with benchmark cases and example soil biogeochemical (BGC) implementations. By taking advantage of BeTR-v2's generic structure integrated in E3SM, we then found that calibration could not resolve biases introduced by different numerical coupling strategies of plant–soil biogeochemistry. These results highlight the importance of numerically robust implementation of soil biogeochemistry and coupling with hydrology, thermal dynamics, and plants – capabilities that the open-source BeTR-v2 provides. We contend that Earth system models should strive to minimize this uncertainty by applying better numerical solvers.

Integrating observations and models to determine the effect of seasonally frozen ground on hydrologic partitioning in alpine hillslopes in the Colorado Rocky Mountains, USA

AbstractThis study integrated spatially distributed field observations and soil thermal models to constrain the impact of frozen ground on snowmelt partitioning and streamflow generation in an alpine catchment within the Niwot Ridge Long‐Term Ecological Research site, Colorado, USA. The study area was comprised of two contrasting hillslopes with notable differences in topography, snow depth and plant community composition. Time‐lapse electrical resistivity surveys and soil thermal models enabled extension of discrete soil moisture and temperature measurements to incorporate landscape variability at scales and depths not possible with point measurements alone. Specifically, heterogenous snowpack thickness (~0–4 m) and soil volumetric water content between hillslopes (~0.1–0.45) strongly influenced the depths of seasonal frost, and the antecedent soil moisture available to form pore ice prior to freezing. Variable frost depths and antecedent soil moisture conditions were expected to create a patchwork of differing snowmelt infiltration rates and flowpaths. However, spikes in soil temperature and volumetric water content, as well as decreases in subsurface electrical resistivity revealed snowmelt infiltration across both hillslopes that coincided with initial decreases in snow water equivalent and early increases in streamflow. Soil temperature, soil moisture and electrical resistivity data from both wet and dry hillslopes showed that initial increases in streamflow occurred prior to deep soil water flux. Temporal lags between snowmelt infiltration and deeper percolation suggested that the lateral movement of water through the unsaturated zone was an important driver of early streamflow generation. These findings provide the type of process‐based information needed to bridge gaps in scale and populate physically based cryohydrologic models to investigate subsurface hydrology and biogeochemical transport in soils that freeze seasonally.

Salmon‐derived nutrient and organic matter fluxes from a coastal catchment in southeast Alaska

Abstract Salmon are important vectors for biogeochemical transport across ecosystem boundaries. Here we quantified salmon contributions to annual catchment fluxes of nutrients (N and P) and organic matter (C, N, and P) from a forested catchment in coastal southeast Alaska. Concentrations of ammonium and soluble reactive phosphorus increased by several orders of magnitude during spawning and were significantly correlated with spawning salmon densities. Nitrate concentrations increased modestly during spawning and were not significantly correlated with salmon densities. Salmon had a modest legacy effect on inorganic N and P as evidenced by elevated streamwater concentrations past the end of the spawning period. Dissolved organic carbon concentrations did not respond to the presence of salmon; however, concentrations of dissolved organic nitrogen and phosphorus showed a significant positive relationship to salmon densities. Changes in spectroscopic properties of the bulk streamwater dissolved organic matter pool indicated that streamwater dissolved organic matter became less aromatic and biolabile during spawning. On an annual basis, salmon were the dominant source of streamwater fluxes of inorganic nutrients, accounting for 92%, 65%, and 74% of annual streamwater fluxes of ammonium, nitrate, and soluble reactive phosphorus, respectively. In contrast, fluxes of organic matter were dominated by catchment sources with salmon accounting for <1% of the annual catchment flux of dissolved organic carbon and 12% and 15% of the annual fluxes of dissolved organic nitrogen and phosphorous respectively. These findings indicate that, in small coastal catchments, salmon can be a quantitatively important source of dissolved streamwater nutrients with implications for productivity in downstream estuarine ecosystems.

Reactive transport of arsenic-enriched geothermal spring water into a sedimentary aquifer

The movement of high-arsenic (As)-concentration Beitou geothermal spring water up to 4600μg/L from the upstream area may affect the downstream Guandu plain and Guandu wetland. The major As pathway is via the subsurface flow. The study assesses the fate and transport of As-enriched geothermal spring water in the Beitou-Guandu area. The groundwater head and flow field velocity are first simulated by using HYDROGEOCHEM-fluid flow model. The steady state flow field is well-calibrated with root mean square error 1.73m and R2 = 0.992. The spatial-temporal distributions of As in the Beitou-Guandu area are simulated by the HYDROGEOCHEM reactive transport model using the calibrated steady state flow field. The results show that high As concentration (250μg/L) in groundwater of Guandu plain was caused by the movement of high As concentration from the Beitou geothermal spring water. In contrast, the low As concentration (5-50μg/L) in Guandu wetland was mitigated by the tidal water dilution. The simulated As concentrations increase in the first 3years, and then gradually decrease due to the adsorption of As on the iron oxide minerals ferrihydrite and iron sulfide minerals pyrite. Furthermore, the hydrogeochemical transport model is applied to assess the effect of bioaccumulation of As by the mangrove plants of Guandu wetland. The dominant mangrove plants, Kandelia obovata, can reduce about 5-30μg/L As concentration in groundwater. It may be one of sinks of As in Guandu wetland. The inclusion of K. obovata can uptake the aqueous As and allow the simulated As concentration further close to the field measurement in the Guandu wetland. The study successfully models the reactive chemical transport of As by considering both geochemical reactions and biochemical uptakes in the Beitou-Guandu area. The result demonstrates that the complex biogeochemical transport can be quantified by the sophisticated HYDROGEOCHEM model. Moreover, the salient features of the biogeochemical reactions can be recovered and elucidated through a series of systematic simulation.

Using stable isotopes to estimate travel times in a data-sparse Arctic catchment: Challenges and possible solutions.

Use of isotopes to quantify the temporal dynamics of the transformation of precipitation into run‐off has revealed fundamental new insights into catchment flow paths and mixing processes that influence biogeochemical transport. However, catchments underlain by permafrost have received little attention in isotope‐based studies, despite their global importance in terms of rapid environmental change. These high‐latitude regions offer limited access for data collection during critical periods (e.g., early phases of snowmelt). Additionally, spatio‐temporal variable freeze–thaw cycles, together with the development of an active layer, have a time variant influence on catchment hydrology. All of these characteristics make the application of traditional transit time estimation approaches challenging. We describe an isotope‐based study undertaken to provide a preliminary assessment of travel times at Siksik Creek in the western Canadian Arctic. We adopted a model–data fusion approach to estimate the volumes and isotopic characteristics of snowpack and meltwater. Using samples collected in the spring/summer, we characterize the isotopic composition of summer rainfall, melt from snow, soil water, and stream water. In addition, soil moisture dynamics and the temporal evolution of the active layer profile were monitored. First approximations of transit times were estimated for soil and streamwater compositions using lumped convolution integral models and temporally variable inputs including snowmelt, ice thaw, and summer rainfall. Comparing transit time estimates using a variety of inputs revealed that transit time was best estimated using all available inflows (i.e., snowmelt, soil ice thaw, and rainfall). Early spring transit times were short, dominated by snowmelt and soil ice thaw and limited catchment storage when soils are predominantly frozen. However, significant and increasing mixing with water in the active layer during the summer resulted in more damped steam water variation and longer mean travel times (~1.5 years). The study has also highlighted key data needs to better constrain travel time estimates in permafrost catchments.

Hydrogeologic controls on chemical transport at Malibu Lagoon, CA: Implications for land to sea exchange in coastal lagoon systems

Abstract Study region Hydrogeologic controls on seasonal land/sea exchange are investigated in Malibu, California, USA. Study focus An assessment of regional groundwater/surface water exchange and associated biogeochemical transport in an intermittently open, coastal lagoon in California is developed using naturally occurring U/Th-series tracers. New hydrological insights for the region Nearshore lagoons that are seasonally disconnected from the coastal ocean occupy about 10% of coastal areas worldwide. Lagoon systems often are poorly flushed and thus sensitive to nutrient over-enrichment that can lead to eutrophication, oxygen depletion, and/or pervasive algal blooms. This sensitivity is exacerbated in lagoons that are intermittently closed to surface water exchange with the sea and occur in populous coastal areas. Such estuarine systems are disconnected from the sea during most of the year by wave-built barriers, but during the rainy season these berms can breach, enabling direct water exchange. Using naturally-occurring 222 Rn as groundwater tracer, we estimate that groundwater discharge to Malibu Lagoon during open berm conditions was one order of magnitude higher (21 ± 17 cm/day) than during closed berm conditions (1.8 ± 1.4 cm/day). The SGD (submarine groundwater discharge) into nearshore coastal waters at the SurferRider and Colony Malibu was 4.2 cm/day on average. The exported total dissolved nitrogen (TDN) through the berm during closed berm was 1.6 × 10 −3 mol/day, whereas during open berm (exported by the Creek) was 3.5 × 10 3 mol/day. Although these evaluations are specific to the collection campaigns the 2009 and 2010 hydro years, these two distinct hydrologic scenarios play an important role in the seasonality and geochemical impact of land/sea exchange, and highlight the sensitivity of such systems to future impacts such as sea level rise and increasing coastal populations.

Flood-Controlled Excess-Air Formation Favors Aerobic Respiration and Limits Denitrification Activity in Riparian Groundwater

The saturated riparian zones of rivers act as spatially and temporally variable biogeochemical reactors. This complicates the assessment of biogeochemical transport and transformation processes. During a flood event, excess-air formation, i.e. the inclusion and dissolution of air bubbles into groundwater, can introduce high amounts of dissolved O2 and thereby affect biogeochemical processes in groundwater. With the help of a field-installed membrane-inlet mass-spectrometer we resolved the effects of flood induced excess-air formationon organic carbon and nitrogen transformations in groundwater of different riparian zones of a restored section of the River Thur, Switzerland. The results show that the flood event triggered high aerobic respiration activity in the groundwater below a zone densely populated with willow plants. The flood introduced high concentrations of O2 (230 µmol L–1) to the groundwater through the formation of excess air and transported up to ~400 µmol L 1 organic carbon from the soil/root layer into groundwater during the movement of the water table. A rapid respiration process, quantified via the measurements of O2, CO2 and noble-gas concentrations, led to fast depletion of the introduced O2 and organic carbon and to high CO2 concentration (590 µmol L–1) in the groundwater shortly after the flood. The synchronous analysis of different nitrogen species allowed studying the importance of denitrification activity. The results indicate that in the willow zone excess-air formation inhibited denitrification through high O2 concentration input. Instead, the observed decrease in nitrate concentration (~50 µmol N L 1) may be related to fostered nitrate uptake by plants. In the other riparian zones closer to the river, no significant excess-air formation and corresponding respiration activity was observed. Overall, analyzing the dissolved gases in the groundwater significantly contributed to deciphering biogeochemical processes in the riparian aquifer characterized by pronounced changes in the flow regime and by spatial heterogeneity of the vegetation. Measuring excess-air formation helped identifying and explaining the low denitrification activity in a zone with high organic carbon turnover and to quantify organic carbon sources.

Potential for real‐time understanding of coupled hydrologic and biogeochemical processes in stream ecosystems: Future integration of telemetered data with process models for glacial meltwater streams

AbstractWhile continuous monitoring of streamflow and temperature has been common for some time, there is great potential to expand continuous monitoring to include water quality parameters such as nutrients, turbidity, oxygen, and dissolved organic material. In many systems, distinguishing between watershed and stream ecosystem controls can be challenging. The usefulness of such monitoring can be enhanced by the application of quantitative models to interpret observed patterns in real time. Examples are discussed primarily from the glacial meltwater streams of the McMurdo Dry Valleys, Antarctica. Although the Dry Valley landscape is barren of plants, many streams harbor thriving cyanobacterial mats. Whereas a daily cycle of streamflow is controlled by the surface energy balance on the glaciers and the temporal pattern of solar exposure, the daily signal for biogeochemical processes controlling water quality is generated along the stream. These features result in an excellent outdoor laboratory for investigating fundamental ecosystem process and the development and validation of process‐based models. As part of the McMurdo Dry Valleys Long‐Term Ecological Research project, we have conducted field experiments and developed coupled biogeochemical transport models for the role of hyporheic exchange in controlling weathering reactions, microbial nitrogen cycling, and stream temperature regulation. We have adapted modeling approaches from sediment transport to understand mobilization of stream biomass with increasing flows. These models help to elucidate the role of in‐stream processes in systems where watershed processes also contribute to observed patterns, and may serve as a test case for applying real‐time stream ecosystem models.

Simulating the Effects of Tidal Dynamics on the Biogeochemistry of the Hooghly Estuary

A three-dimensional coupled hydrodynamic biogeochemical sediment transport model is proposed to simulate the response of plankton dynamics in the Hooghly estuary to freshwater discharge under the presence and absence of tide, and in-depth understanding the significant processes involved in estuarine biogeochemistry based on Regional Ocean Modeling System (ROMS). Riverine-estuarine circulations are used to evaluate the tidal consequence on wavering of biogeochemical properties in the Hooghly estuary. Therefore, three numerical experiments are performed: 1) model run with tidal forcing, river discharge, and applied biogeochemical and sediment properties along with coastal current; 2) model run with tidal forcing along with coastal current plus applied biogeochemical and sediment properties; and 3) model run with river discharge along with coastal current plus applied biogeochemical and sediment properties to determine the chief role of this physical parameters on the transport of bloom in a well-mixed estuary using this coupled model for the first time in Hooghly estuary. The model divulges its capability in imitating observed temporal variability in tidal oscillation representing skill coefficients more than 0.80. The satellite remotely sensed Ocean Color Monitor Data is assimilated using an SOR algorithm to incorporate in the model as the initial field for chlorophyll-a concentration (chla) to retrieve the productivity of the estuary. Productivity is found maximum in the area of soaring suspended sediment implying maximum bottom stress contributed by tidal currents along with coastal currents evident from the realistic case. The RMSE calculated is less than 0.6, which implies that the model can perform reasonably well.

Technical Note: Mesocosm approach to quantify dissolved inorganic carbon percolation fluxes

Abstract. Dissolved inorganic carbon (DIC) fluxes across the vadose zone are influenced by a complex interplay of biological, chemical and physical factors. A novel soil mesocosm system was evaluated as a tool for providing information on the mechanisms behind DIC percolation to the groundwater from unplanted soil. Carbon dioxide partial pressure (pCO2), alkalinity, soil moisture and temperature were measured with depth and time, and DIC in the percolate was quantified using a sodium hydroxide trap. Results showed good reproducibility between two replicate mesocosms. The pCO2 varied between 0.2 and 1.1%, and the alkalinity was 0.1–0.6 meq L−1. The measured cumulative effluent DIC flux over the 78-day experimental period was 185–196 mg L−1 m−2 and in the same range as estimates derived from pCO2 and alkalinity in samples extracted from the side of the mesocosm column and the drainage flux. Our results indicate that the mesocosm system is a promising tool for studying DIC percolation fluxes and other biogeochemical transport processes in unsaturated environments.

Evaluating the performance of parallel subsurface simulators: An illustrative example with PFLOTRAN.

[1] To better inform the subsurface scientist on the expected performance of parallel simulators, this work investigates performance of the reactive multiphase flow and multicomponent biogeochemical transport code PFLOTRAN as it is applied to several realistic modeling scenarios run on the Jaguar supercomputer. After a brief introduction to the code's parallel layout and code design, PFLOTRAN's parallel performance (measured through strong and weak scalability analyses) is evaluated in the context of conceptual model layout, software and algorithmic design, and known hardware limitations. PFLOTRAN scales well (with regard to strong scaling) for three realistic problem scenarios: (1) in situ leaching of copper from a mineral ore deposit within a 5-spot flow regime, (2) transient flow and solute transport within a regional doublet, and (3) a real-world problem involving uranium surface complexation within a heterogeneous and extremely dynamic variably saturated flow field. Weak scalability is discussed in detail for the regional doublet problem, and several difficulties with its interpretation are noted.

Biogeochemical transport of iodine and its quantitative model

Iodine deficiency disorders (IDD) are among the world’s most prevalent public health problems yet preventable by dietary iodine supplements. To better understand the biogeochemical behavior of iodine and to explore safer and more efficient ways of iodine supplementation as alternatives to iodized salt, we studied the behavior of iodine as it is absorbed, accumulated and released by plants. Using Chinese cabbage as a model system and the 125I tracing technique, we established that plants uptake exogenous iodine from soil, most of which are transported to the stem and leaf tissue. The level of absorption of iodine by plants is dependent on the iodine concentration in soil, as well as the soil types that have different iodine-adsorption capacity. The leaching experiment showed that the remainder soil content of iodine after leaching is determined by the iodine-adsorption ability of the soil and the pH of the leaching solution, but not the volume of leaching solution. Iodine in soil and plants can also be released to the air via vaporization in a concentration-dependent manner. This study provides a scientific basis for developing new methods to prevent IDD through iodized vegetable production.

Corrigendum to "CLM4-BeTR, a generic biogeochemical transport and reaction module for CLM4: model development, evaluation, and application" published in Geosci. Model Dev., 6, 127–140, 2013

Corrigendum to "CLM4-BeTR, a generic biogeochemical transport and reaction module for CLM4: model development, evaluation, and application" published in Geosci. Model Dev., 6, 127–140, 2013

CLM4-BeTR, a generic biogeochemical transport and reaction module for CLM4: model development, evaluation, and application

Abstract. To improve regional and global biogeochemistry modeling and climate predictability, we have developed a generic reactive transport module for the land model CLM4 (called CLM4-BeTR (Biogeochemical Transport and Reactions)). CLM4-BeTR represents the transport, interactions, and biotic and abiotic transformations of an arbitrary number of tracers (aka chemical species) in an arbitrary number of phases (e.g., dissolved, gaseous, sorbed, aggregate). An operator splitting approach was employed and consistent boundary conditions were derived for each modeled sub-process. Aqueous tracer fluxes, associated with hydrological processes such as surface run-on and run-off, belowground drainage, and ice to liquid conversion were also computed consistently with the bulk water fluxes calculated by the soil physics module in CLM4. The transport code was evaluated and found in good agreement with several analytical test cases using a time step of 30 min. The model was then applied at the Harvard Forest site with a representation of depth-dependent belowground biogeochemistry. The results indicated that, at this site, (1) CLM4-BeTR was able to simulate soil–surface CO2 effluxes and soil CO2 profiles accurately; (2) the transient surface CO2 effluxes calculated based on the tracer transport mechanism were in general not equal to the belowground CO2 production rates with the magnitude of the difference being a function of averaging timescale and site conditions: differences were large (−20 ~ 20%) on hourly, smaller (−5 ~ 5%) at daily timescales, and persisted to the monthly timescales with a smaller magnitude (<4%); (3) losses of CO2 through processes other than surface gas efflux were less than 1% of the overall soil respiration; and (4) the contributions of root respiration and heterotrophic respiration have distinct temporal signals in surface CO2 effluxes and soil CO2 concentrations. The development of CLM4-BeTR will allow detailed comparisons between ecosystem observations and predictions and insights to the modeling of terrestrial biogeochemistry.

CFD application to oceanic mixed layer sampling with Lagrangian platforms

Frontal adjustment and restratification in oceanic mixed layers is one of the processes that is considered to be important in the ocean's multi-scale energy transfer, biogeochemical transport, air–sea interaction, acoustic propagation and naval operations. We summarise a CFD-based modelling approach to sample processes at an idealised mixed layer base using passive scalars and particles, given a subset of realistic constraints on these resources in field experiments. The results emphasise the effectiveness of Lagrangian platforms, in particular passive particles, for sampling rapidly evolving submesoscale oceanic fields.

Parameterization of particle transport at submesoscales in the Gulf Stream region using Lagrangian subgridscale models

Abstract Ocean model fields are being routinely used for forecasting the spreading of pollutants, oil spills, and for biogeochemical transport. Recent observations and advances in our understanding of ocean processes indicate there is an explosion of flow instabilities in the submesoscale range. While submesoscale flows have a significant impact on transport at their own scales, they require much more extensive data sets and numerical computations. Therefore, transport carried out by submesoscale flows is quite challenging to approach deterministically. In this study, we put forward a hybrid approach by combining deterministic Lagrangian coherent structures (LCS) to compute transport over the mesoscale range with statistical Lagrangian subgridscale (LSGS) models for the underresolved submesoscale motions. We apply this approach to particle transport in the Gulf Stream region, which exhibits indications of submesoscale activity from both models and observations. We consider HYCOM solutions at two resolutions. In the 1/12° computation, mesoscale features are well resolved but submesoscales are not resolved, while the 1/48° computation captures some of the submesoscale flow instabilities as well. By using metrics of relative dispersion, we investigate three LSGS models and demonstrate that they can be useful in correcting the underestimation of submesoscale dispersion in the 1/12° solution, with respect to relative dispersion obtained from the 1/48° solution and an observational result.

Innovative mathematical modeling in environmental remediation

There are two different ways to model reactive transport: ad hoc and innovative reaction-based approaches. The former, such as the Kd simplification of adsorption, has been widely employed by practitioners, while the latter has been mainly used in scientific communities for elucidating mechanisms of biogeochemical transport processes. It is believed that innovative mechanistic-based models could serve as protocols for environmental remediation as well. This paper reviews the development of a mechanistically coupled fluid flow, thermal transport, hydrologic transport, and reactive biogeochemical model and example-applications to environmental remediation problems. Theoretical bases are sufficiently described. Four example problems previously carried out are used to demonstrate how numerical experimentation can be used to evaluate the feasibility of different remediation approaches. The first one involved the application of a 56-species uranium tailing problem to the Melton Branch Subwatershed at Oak Ridge National Laboratory (ORNL) using the parallel version of the model. Simulations were made to demonstrate the potential mobilization of uranium and other chelating agents in the proposed waste disposal site. The second problem simulated laboratory-scale system to investigate the role of natural attenuation in potential off-site migration of uranium from uranium mill tailings after restoration. It showed inadequacy of using a single Kd even for a homogeneous medium. The third example simulated laboratory experiments involving extremely high concentrations of uranium, technetium, aluminum, nitrate, and toxic metals (e.g., Ni, Cr, Co). The fourth example modeled microbially-mediated immobilization of uranium in an unconfined aquifer using acetate amendment in a field-scale experiment. The purposes of these modeling studies were to simulate various mechanisms of mobilization and immobilization of radioactive wastes and to illustrate how to apply reactive transport models for environmental remediation.