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This paper presents a three-dimensional, MODFLOW/MT3DMS-based reactive multicomponent transport model for saturated porous media. Based on a split-operator technique, the model, referred to as PHT3D, couples the transport simulator MT3DMS and the geochemical modeling code PHREEQC-2, Through the flexible, generic nature of PHREEQC-2, PHT3D can handle a broad range of equilibrium and kinetically controlled reactive processes, including aqueous complexation, mineral precipitation/dissolution, and ion exchange. The diversity of potential applications is demonstrated through simulation of five existing literature benchmarks and a new three-dimensional sample problem. The model might be applied to simulate the geochemical evolution of pristine and contaminated aquifers as well as their cleanup. The latter problem class includes the natural and enhanced attenuation/remediation schemes of a wide range of organic and inorganic contaminants. Processes/reactions not included in the standard PHREEQC2 database but typical for this type of application (e.g., NAPL dissolution, microbial growth/decay) can be defined and included via the extensible PHREEQC-2 database file., Introduction The more recent extension of the original single-species transport code MT3D (Zheng 1990) to the multispecies transport simulator MT3DMS (Zheng and Wang 1999) provided the starting point for the [...]

Introduction Various techniques have been developed for the remediation of contaminated ground water. The pump-and-treat method is one of the most commonly used methods for both large- and small-scale ground-water [...]

Introduction The influence of heterogeneities on aquifer parameter estimation based on pumping tests has received much attention for years. A sensitivity analysis is used as an important approach to understand [...]

Introduction The particle tracking technique has been widely used, either as a component of the solute transport models that are based on the method of characteristics or random walk (e.g., [...]

The method of characteristics is modified for possible extension to three-dimensional simulation of solute transport in ground-water systems. A dynamic particle allocation procedure is incorporated into the method in order to reduce the number of moving particles needed in a simulation. For improved accuracy, a consistent velocity interpolation scheme and higher-order particle tracking systems are employed.

The batch flush and mixed linear reservoir models were viewed to be within the same concept because they both represent a lumped parameter model where the inflow of contaminant is assumed to be zero. Erroneous equations used in an analysis published earlier were attributed to notations in the reference which were intentionally cited despite this fact. However, it was conceded that chemical equilibrium is not a constant factor.

Studies investigating the effects of inland recharge on coastal groundwater dynamics were carried out typically in unconfined aquifers, with few in confined aquifers. This study focused on the groundwater dynamics in confined aquifers with seasonally sinusoidally fluctuated inland groundwater head and constant sea level by numerical simulations. It is known that the mixing zone (MZ) of saltwater wedge in response to the seasonal oscillations of inland groundwater head swings around the steady-state MZ. However, our simulation results indicate that even the most landward freshwater-saltwater interface over a year is seaward from the steady-state location when the hydraulic conductivity K is ≤10 -4  m/s under certain boundary conditions with given parameter values. That is, seasonal oscillations of inland groundwater head may reduce seawater intrusion in confined coastal aquifers when K ≤ 10 -4  m/s. Sensitivity analysis indicates that for aquifers of K ≤ 10 -4  m/s, the larger the inland head fluctuation amplitude is, the less the seawater intrudes. This is probably due to the reason that the seawater intrusion time decreases with the increase of fluctuation amplitude when K ≤ 10 -4  m/s. Numerical simulations demonstrate that seasonal inland groundwater head oscillations promote the annual averaged recirculated seawater discharge across the seaward boundary., (© 2019, National Ground Water Association.)

Traditional methods for studying surface water and groundwater interactions have usually been limited to point measurements, such as geochemical sampling and seepage measurement. A new methodology is presented for quantifying groundwater discharge to a river, by using river surface temperature data obtained from airborne thermal infrared remote sensing technology. The Hot Spot Analysis toolkit in ArcGIS was used to calculate the percentage of groundwater discharge to a river relative to the total flow of the river. This methodology was evaluated in the midstream of the Heihe River in the arid and semiarid northwest China. The results show that the percentage of groundwater discharge relative to the total streamflow was as high as 28%, which is in good agreement with the results from previous geochemical studies. The data analysis methodology used in this study is based on the assumption that the river water is fully mixed except in the areas of extremely low flow velocity, which could lead to underestimation of the amount of groundwater discharge. Despite this limitation, this remote sensing-based approach provides an efficient means of quantifying the surface water and groundwater interactions on a regional scale., (© 2015, National Ground Water Association.)

Field studies at well-instrumented research sites have provided extensive data sets and important insights essential for development and testing of transport theories and mathematical models. This paper provides an overview of over 25 years of research and lessons learned at one of such field research sites on the Columbus Air Force Base in Mississippi, commonly known as the Macrodispersion Experiment (MADE) site. Since the mid-1980s, field data from the MADE site have been used extensively by researchers around the world to explore complex contaminant transport phenomena in highly heterogeneous porous media. Results from field investigations and modeling analyses suggested that connected networks of small-scale preferential flow paths and relative flow barriers exert dominant control on solute transport processes. The classical advection-dispersion model was shown to inadequately represent plume-scale transport, while the dual-domain mass transfer model was found to reproduce the primary observed plume characteristics. The MADE site has served as a valuable natural observatory for contaminant transport studies where new observations have led to better understanding and improved models have sprung out analysis of new data., (Copyright © 2010 The Author(s). Journal compilation © 2010 National Ground Water Association.)

A new tracer experiment (referred to as MADE-5) was conducted at the well-known Macrodispersion Experiment (MADE) site to investigate the influence of small-scale mass-transfer and dispersion processes on well-to-well transport. The test was performed under dipole forced-gradient flow conditions and concentrations were monitored in an extraction well and in two multilevel sampler (MLS) wells located at 6, 1.5, and 3.75 m from the source, respectively. The shape of the breakthrough curve (BTC) measured at the extraction well is strongly asymmetric showing a rapidly arriving peak and an extensive late-time tail. The BTCs measured at seven different depths in the two MLSs are radically different from one another in terms of shape, arrival times, and magnitude of the concentration peaks. All of these characteristics indicate the presence of a complex network of preferential flow pathways controlling solute transport at the test site. Field-experimental data were also used to evaluate two transport models: a stochastic advection-dispersion model (ADM) based on conditional multivariate Gaussian realizations of the hydraulic conductivity field and a dual-domain single-rate (DDSR) mass-transfer model based on a deterministic reconstruction of the aquifer heterogeneity. Unlike the stochastic ADM realizations, the DDSR accurately predicted the magnitude of the concentration peak and its arrival time (within a 1.5% error). For the multilevel BTCs between the injection and extraction wells, neither model reproduced the observed values, indicating that a high-resolution characterization of the aquifer heterogeneity at the subdecimeter scale would be needed to fully capture 3D transport details., (Copyright © 2010 The Author(s). Journal compilation © 2010 National Ground Water Association.)

Decoupled simulation of groundwater flow and heat transport assuming constant fluid density and viscosity is computationally efficient and simple. However, by neglecting the effects of variable density and viscosity, numerical solution of heat transport may be inaccurate. This study investigates the conditions under which the density and viscosity effects on heat transport modeling can be neglected without any significant loss of computational accuracy. A cross-section model of aquifer-river interactions at the Hanford 300 Area in Washington State was employed as the reference frame to quantify the role of fluid density and viscosity in heat transport modeling. This was achieved by comparing the differences in simulated temperature distributions with and without considering variable density and viscosity, respectively. The differences between the two sets of simulations were found to be minor under the complex field conditions at the Hanford 300A site. Based on the same model setup but under different prescribed temperature gradients across the simulation domain, a series of heat transport scenarios were further examined. When the maximum temperature difference across the simulation domain is within 15 degrees C, the mean discrepancy between the simulated temperature distributions with and without considering the effects of variable density and viscosity is approximately 2.5% with a correlation coefficient of above 0.8. Meanwhile, the speedup in runtime is roughly 225% when the maximum temperature difference is at 15 degrees C. This work provides some quantitative guidelines for when heat transport may be simulated by assuming constant density and viscosity as a reasonable compromise between accuracy and efficiency.

This article analyzes part of a ground water flow system in the North China Plain (NCP) subject to severe overexploitation and rapid depletion. A transient ground water flow model was constructed and calibrated to quantify the changes in the flow system since the predevelopment 1950s. The flow model was then used in conjunction with an optimization code to determine optimal pumping schemes that improve ground water management practices. Finally, two management scenarios, namely, urbanization and the South-to-North Water Transfer Project, were evaluated for their potential impacts on the ground water resources in the study area. Although this study focuses on the NCP, it illustrates a general modeling framework for analyzing the sustainability, or the lack thereof, of ground water flow systems driven by similar hydrogeologic and economic conditions. The numerical simulation is capable of quantifying the various components of the overall flow budget and evaluating the impacts of different management scenarios. The optimization modeling allows the determination of the maximum "sustainable pumping" that satisfies a series of prescribed constraints. It can also be used to minimize the economic costs associated with ground water development and management. Furthermore, since the NCP is one of the most water scarce and economically active regions in the world, the conclusions and insights from this study are of general interest and international significance.

The Department of Defense (DoD) Environmental Security Technology Certification Program and the Environmental Protection Agency sponsored a project to evaluate the benefits and utility of contaminant transport simulation-optimization algorithms against traditional (trial and error) modeling approaches. Three pump-and-treat facilities operated by the DoD were selected for inclusion in the project. Three optimization formulations were developed for each facility and solved independently by three modeling teams (two using simulation-optimization algorithms and one applying trial-and-error methods). The results clearly indicate that simulation-optimization methods are able to search a wider range of well locations and flow rates and identify better solutions than current trial-and-error approaches. The solutions found were 5% to 50% better than those obtained using trial-and-error (measured using optimal objective function values), with an average improvement of approximately 20%. This translated into potential savings ranging from 600,000 dollars to 10,000,000 dollars for the three sites. In nearly all cases, the cost savings easily outweighed the costs of the optimization. To reduce computational requirements, in some cases the simulation-optimization groups applied multiple mathematical algorithms, solved a series of modified subproblems, and/or fit "meta-models" such as neural networks or regression models to replace time-consuming simulation models in the optimization algorithm. The optimal solutions did not account for the uncertainties inherent in the modeling process. This project illustrates that transport simulation-optimization techniques are practical for real problems. However, applying the techniques in an efficient manner requires expertise and should involve iterative modification to the formulations based on interim results.

Conceptual geological models based on geophysical data can elucidate aquifer architecture and heterogeneity at meter and smaller scales, which can lead to better predictions of preferential flow pathways. The macrodispersion experiment (MADE) site, with >2000 measurements of hydraulic conductivity obtained and three tracer tests conducted, serves as an ideal natural laboratory for examining relationships between subsurface flow characteristics and geophysical attributes in fluvial aquifers. The spatial variation of hydraulic conductivity measurements indicates a large degree of site heterogeneity. To evaluate the usefulness of geophysical methods for better delineating fluvial aquifer heterogeneities and distribution of preferential flow paths, a surface grid of two-dimensional ground penetrating radar (GPR) and direct current (DC) resistivity data were collected. A geological model was developed from these data that delineate four stratigraphic units with distinct electrical and radar properties including (from top to bottom) (1) a meandering fluvial system (MFS); (2) a braided fluvial system (BFS); (3) fine-grained sands; and (4) a clay-rich interval. A paleochannel, inferred by other authors to affect flow, was mapped in the MFS with both DC resistivity and GPR data. The channel is 2 to 4 m deep and, based on resistivity values, is predominantly filled with clay and silt. Comparing previously collected hydraulic conductivity measurements and tracer-plume migration patterns to the geological model indicates that flow primarily occurs in the BFS and that the channel mapped in the MFS has no influence on plume migration patterns.

While the discussion of model uncertainty has centered on spatial heterogeneity, it is possible that ground water models have not enjoyed much success as predictive tools often because the sources that were eventually imposed in the field differed from those represented in the simulations. This is because deterministic prediction of future conditions is often inaccurate due to the random nature of contaminant sources, in terms of their timing, location, and magnitude. This paper presents a stochastic framework for accommodating random contaminant sources in conventional, deterministic advection-dispersion transport models. The contaminant sources are first classified into two types: those occurring continuously with a deterministic component and random variations and those occurring randomly at instantaneous discrete-time intervals. For the first type, the governing partial differential equation (PDE) is replaced by a stochastic PDE. The random variations are modeled by Gaussian noise or Brownian motion, and the solution is obtained by using Ito's integration technique. For the second type, Markovian analysis is used for discrete-time contamination events. Both approaches use a deterministic transport model to generate response functions at any observation location and time. The response functions are then integrated to yield probabilistic description of contaminant transport, from which key statistical properties such as mean, standard deviation, and confidence interval can be drawn.

Several recent studies at the Macrodispersion Experiment (MADE) site in Columbus, Mississippi, have indicated that the relative preferential flowpaths and flow barriers resulting from decimeter-scale aquifer heterogeneities appear to have a dominant effect on plume-scale solute transport. Numerical experiments are thus conducted in this study to explore the key characteristics of solute transport in two-dimensional flow fields influenced by decimeter-scale preferential flowpaths. A hypothetical but geologically plausible network of 10 cm wide channels of high hydraulic conductivity is used to represent the relative preferential flowpaths embedded in an otherwise homogeneous aquifer. When the hydraulic conductivity in the channels is 100 times greater than that in the remaining portion of the aquifer, the calculated concentration distributions under three source configurations all exhibit highly asymmetrical, non-Gaussian patterns. These patterns, with peak concentrations close to the source and extensive spreading downgradient, resemble that observed at the MADE site tracer tests. When the contrast between the channel and nonchannel hydraulic conductivities is reduced to 30:1 from 100:1, the calculated mass distribution curve starts to approach a Gaussian one with the peak concentration near the central portion of the plume. Additional analysis based on a field-scale model demonstrates that the existence of decimeter-scale preferential flowpaths can have potentially far-reaching implications for ground water remediation. Failure to account for them in numerical simulation could lead to overestimation of the effectiveness of the remedial measure under consideration.

While significant progress has been made in the theoretical development of the simulation/optimization (S/O) approach for ground water remediation design, its application to large, field-scale problems has remained limited. To demonstrate the applicability and usefulness of the S/O approach under real field conditions, an optimization demonstration project was conducted at the Massachusetts Military Reservation in Cape Cod, Massachusetts, involving the design of a pump-and-treat system for the containment and cleanup of a large trichloroethylene (TCE) plume. The optimization techniques used in this study are based on evolutionary algorithms coupled with a response function approach for greater computational efficiency. The S/O analysis was performed parallel to a conventional trial-and-error analysis based on simulation alone. The results of this study demonstrate that not only would it be possible to remove more TCE mass under the same amount of pumping assumed in the trial-and-error design, but also substantial cost savings could be achieved by reducing the number of wells needed and adapting dynamic pumping. In spite of the large model size of more than 500,000 nodes and a long planning horizon of 30 years, the optimization modeling was carried out successfully on desktop PCs. This field demonstration project clearly illustrates the potential benefits of applying optimization techniques in remediation system design.

Results are presented for numerical simulations of ground water flow and physical transport associated with a natural gradient tracer experiment conducted within a heterogeneous alluvial aquifer of the Natural Attenuation Study (NATS) site near Columbus, Mississippi. A principal goal of NATS is to evaluate biogeochemical models that predict the rate and extent of natural biodegradation under field conditions. This paper describes the initial phase in the model evaluation process, i.e., calibration of flow and physical transport models that simulate conservative bromide tracer plume evolution during NATS. An initial large-scale flow model (LSM) is developed encompassing the experimental site and surrounding region. This model is subsequently scaled down in telescopic fashion to an intermediate-scale ground water flow model (ISM) covering the tracer-monitoring network, followed by a small-scale transport model (SSM) focused on the small region of hydrocarbon plume migration observed during NATS. The LSM uses inferred depositional features of the site in conjunction with hydraulic conductivity (K) data from aquifer tests and borehole flowmeter tests to establish large-scale K and flow field trends in and around the experimental site. The subsequent ISM incorporates specified flux boundary conditions and large-scale K trends obtained from the calibrated LSM, while preserving small-scale K structure based on some 4000 flowmeter data for solute transport modeling. The configuration of the ISM-predicted potentiometric surface approximates that of the observed surface within a root mean squared error of 0.15 m. The SSM is based on the dual-domain mass-transfer approach. Despite the well-recognized difficulties in modeling solute transport in extremely heterogeneous media as found at the NATS site, the dual-domain model adequately reproduced the observed bromide concentration distributions. Differences in observed and predicted bromide concentration distributions are attributed to aquifer heterogeneity at the decimeter (dm) and smaller scales. The calibrated transport parameters for the SSM (i.e., 1:7 for the ratio of mobile-to-total porosity; 2.5 x 10(-3) day-1 for the mass-transfer coefficient; 1 m for longitudinal dispersivity; and 0.1 m for transverse dispersivity) are consistent with separate numerical simulations of two earlier tracer experiments at the site. The multiscale modeling approach adopted in this study permits the incorporation of both large-scale geologic features important for flow simulation and small-scale heterogeneities critical for transport simulation. In addition, the dual-domain transport model provides a foundation for multispecies reactive transport modeling studies of natural attenuation of hydrocarbons during NATS.

Benzene, toluene, ethyl benzene and xylene (BTEX) dissolved into ground water and migrated from a light nonaqueous phase liquid (LNAPL) source in a sandy aquifer near a petroleum, oil, and lubricants (POL) facility at Hill Air Force Base (AFB), Utah. Field observations indicated that microbially mediated BTEX degradation using multiple terminal electron-accepting processes including aerobic respiration, denitrification, Fe(III) reduction, sulfate reduction, and methanogenesis has occurred in the aquifer. To study the transport and transformation of dissolved BTEX compounds under natural conditions, a reactive flow and transport model incorporating biochemical multispecies interactions and BTEX was developed. The BTEX, oxygen, nitrate, Fe(II), sulfate, and methane plumes calculated by the model agree reasonably well with field observations. The first-order biodegradation rate constants, estimated based on model calibration are 0.051, 0.031, 0.005, 0.004, and 0.002 day(-1) for aerobic respiration, denitrification, Fe(III), sulfate reduction, and methanogenesis, respectively. The results of a sensitivity analysis show that the saturated aquifer thickness, hydraulic conductivity, and reaction rate constants are the most critical parameters controlling the natural attenuation of BTEX at this site. The hydraulic conductivity and aquifer thickness were found to be the key factors affecting the restoration of oxygen, nitrate, and sulfate after their interaction with the BTEX plume. The multispecies reactive transport modeling effort, describing BTEX degradation mediated by multiple electron-accepting processes, represents one of the few attempts to date to quantify a complete sequence of natural attenuation processes with a detailed field data set. Because the case study is representative of many petroleum-product contaminated sites, the results and insights obtained from this study are of general interest and relevance to other fuel-hydrocarbon natural attenuation sites.