Solute and Heat Transport Model of the Henry and Hilleke Laboratory Experiment

SEAWAT is a coupled version of MODFLOW and MT3DMS designed to simulate variable-density ground water flow and solute transport. The most recent version of SEAWAT, called SEAWAT Version 4, includes new capabilities to represent simultaneous multispecies solute and heat transport. To test the new features in SEAWAT, the laboratory experiment of Henry and Hilleke (1972) was simulated. Henry and Hilleke used warm fresh water to recharge a large sand-filled glass tank. A cold salt water boundary was represented on one side. Adjustable heating pads were used to heat the bottom and left sides of the tank. In the laboratory experiment, Henry and Hilleke observed both salt water and fresh water flow systems separated by a narrow transition zone. After minor tuning of several input parameters with a parameter estimation program, results from the SEAWAT simulation show good agreement with the experiment. SEAWAT results suggest that heat loss to the room was more than expected by Henry and Hilleke, and that multiple thermal convection cells are the likely cause of the widened transition zone near the hot end of the tank. Other computer programs with similar capabilities may benefit from benchmark testing with the Henry and Hilleke laboratory experiment.     

Modeling Variably Saturated Subsurface Solute Transport with MODFLOW‐UZF and MT3DMS

The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated‐zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume‐averaged approach in which Lagrangian‐based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF‐MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably‐Saturated Two‐Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two‐ and three‐dimensional simulations also were investigated to ensure unsaturated‐saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large‐scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF‐MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three‐dimensional variably saturated flow and transport simulations revealed UZF‐MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide‐spread use of both MODFLOW and MT3DMS, the added capability of unsaturated‐zone transport in this familiar modeling framework stands to benefit a broad user‐ship.     

Modeling axisymmetric flow and transport

Unmodified versions of common computer programs such as MODFLOW, MT3DMS, and SEAWAT that use Cartesian geometry can accurately simulate axially symmetric ground water flow and solute transport. Axisymmetric flow and transport are simulated by adjusting several input parameters to account for the increase in flow area with radial distance from the injection or extraction well. Logarithmic weighting of interblock transmissivity, a standard option in MODFLOW, can be used for axisymmetric models to represent the linear change in hydraulic conductance within a single finite-difference cell. Results from three test problems (ground water extraction, an aquifer push-pull test, and upconing of saline water into an extraction well) show good agreement with analytical solutions or with results from other numerical models designed specifically to simulate the axisymmetric geometry. Axisymmetric models are not commonly used but can offer an efficient alternative to full three-dimensional models, provided the assumption of axial symmetry can be justified. For the upconing problem, the axisymmetric model was more than 1000 times faster than an equivalent three-dimensional model. Computational gains with the axisymmetric models may be useful for quickly determining appropriate levels of grid resolution for three-dimensional models and for estimating aquifer parameters from field tests.     

Implementation of Solute Transport in the Vadose Zone into the “HYDRUS Package for MODFLOW”

The “HYDRUS package for MODFLOW” is an existing MODFLOW package that allows MODFLOW to simultaneously evaluate transient water flow in both unsaturated and saturated zones. The package is based on incorporating parts of the HYDRUS-1D model (to simulate unsaturated water flow in the vadose zone) into MODFLOW (to simulate saturated groundwater flow). The coupled model is effective in addressing spatially variable saturated-unsaturated hydrological processes at the regional scale. However, one of the major limitations of this coupled model is that it does not have the capability to simulate solute transport along with water flow and therefore, the model cannot be employed for evaluating groundwater contamination. In this work, a modified unsaturated flow and transport package (modified HYDRUS package for MODFLOW and MT3DMS) has been developed and linked to the three-dimensional (3D) groundwater flow model MODFLOW and the 3D groundwater solute transport model MT3DMS. The new package can simulate, in addition to water flow in the vadose zone, also solute transport involving many biogeochemical processes and reactions, including first-order degradation, volatilization, linear or nonlinear sorption, one-site kinetic sorption, two-site sorption, and two-kinetic sites sorption. Due to complex interactions at the groundwater table, certain modifications of the pressure head (compared to the original coupling) and solute concentration profiles were incorporated into the modified HYDRUS package. The performance of the newly developed model is evaluated using HYDRUS (2D/3D), and the results indicate that the new model is effective in simulating the movement of water and contaminants in the saturated-unsaturated flow domains.     

MODFLOW as a Configurable Multi-Model Hydrologic Simulator

MODFLOW 6 is the latest in a line of six “core” versions of MODFLOW released by the U.S. Geological Survey. The MODFLOW 6 architecture supports incorporation of additional hydrologic processes, in addition to groundwater flow, and allows interaction between processes. The architecture supports multiple model instances and multiple types of models within a single simulation, a flexible approach to formulating and solving the equations that represent hydrologic processes, and recent advances in interoperability, which allow MODFLOW to be accessed and controlled by external programs. The present version of MODFLOW 6 consolidates popular capabilities available in MODFLOW variants, such as the unstructured grid support in MODFLOW-USG, the Newton-Raphson formulation in MODFLOW-NWT, and the support for partitioned stress boundaries in MODFLOW-CDSS. The flexible multi-model capability allows users to configure MODFLOW 6 simulations to represent the local-grid refinement (LGR) capabilities available in MODFLOW-LGR, the multi-species transport capabilities in MT3DMS, and the coupled variable-density capabilities available in SEAWAT. This paper provides a new, holistic and integrated overview of simulation capabilities made possible by the MODFLOW 6 architecture, and describes how ongoing and future development can take advantage of the program architecture to integrate new capabilities in a way that is minimally invasive and automatically compatible with the existing MODFLOW 6 code.     

Evaluating MT3DMS for Heat Transport Simulation of Closed Geothermal Systems

Owing to the mathematical similarities between heat and mass transport, the multi-species transport model MT3DMS should be able to simulate heat transport if the effects of buoyancy and changes in viscosity are small. Although in several studies solute models have been successfully applied to simulate heat transport, these studies failed to provide any rigorous test of this approach. In the current study, we carefully evaluate simulations of a single borehole ground source heat pump (GSHP) system in three scenarios: a pure conduction situation, an intermediate case, and a convection-dominated case. Two evaluation approaches are employed: first, MT3DMS heat transport results are compared with analytical solutions. Second, simulations by MT3DMS, which is finite difference, are compared with those by the finite element code FEFLOW and the finite difference code SEAWAT. Both FEFLOW and SEAWAT are designed to simulate heat flow. For each comparison, the computed results are examined based on residual errors. MT3DMS and the analytical solutions compare satisfactorily. MT3DMS and SEAWAT results show very good agreement for all cases. MT3DMS and FEFLOW two-dimensional (2D) and three-dimensional (3D) results show good to very good agreement, except that in 3D there is somewhat deteriorated agreement close to the heat source where the difference in numerical methods is thought to influence the solution. The results suggest that MT3DMS can be successfully applied to simulate GSHP systems, and likely other systems with similar temperature ranges and gradients in saturated porous media.     

A Spatially Periodic Solute Boundary for MT3DMS and PHT3D

The assumption of spatial repetition is commonly made when producing bedform scale models of the hyporheic zone. Two popular solute transport codes, MT3DMS and PHT3D, do not currently provide the necessary boundary condition required to simulate spatial periodicity in hyporheic zone transport problems. In this study, we develop a spatially periodic boundary (SPB) for solutes that is compatible with a SPB that was previously developed for MODFLOW to simulate the flow component of spatially periodic problems. The approach is ideal for simulating groundwater flow and transport patterns under repeating surface features, such as ripples or dunes on the bottom of a lake or stream. The appropriate block‐centered finite‐difference approach to implement the boundary is presented and the necessary source code modifications are discussed. The performance of the solute SPB, operating in conjunction with the groundwater flow SPB, is explored through comparison of a multi‐bedform hyporheic‐zone model with a single bedform variant. The new boundary conditions perform well in situations where both dispersive effects and lateral seepage flux in the underflow regime beneath the hyporheic zone are minimal.     

Ground water flow in a desert basin: challenges of simulating transport of dissolved chromium

A large chromium plume that evolved from chromium releases in a valley near the Mojave River was studied to understand the processes controlling fate and migration of chromium in ground water and used as a tracer to study the dynamics of a basin and range ground water system. The valley that was studied is naturally arid with high evapotranspiration such that essentially no precipitation infiltrates to the water table. The dominant natural hydrogeologic processes are recharge to the ground water system from the Mojave River during the infrequent episodes when there is flow in the river, and ground water flow toward a playa lake where the ground water evaporates. Agricultural pumping in the valley from the mid-1930s to the 1970s significantly altered ground water flow conditions by decreasing water levels in the valley by more than 20 m. This pumping declined significantly as a result of dewatering of the aquifer, and water levels have since recovered modestly. The ground water system was modeled using MODFLOW, and chromium transport was simulated using MT3D. Several innovative modifications were made to these modeling programs to simulate important processes in this ground water system. Modifications to MODFLOW include developing a new well package that estimates pumping rates from irrigation wells at each time step based on available drawdown. MT3D was modified to account for mass trapped above the water table when the water table declines beneath nonirrigated areas and to redistribute mass to the system when water levels rise.     

Modified Mixed Lagrangian–Eulerian Method Based on Numerical Framework of MT3DMS on Cauchy Boundary

MT3DMS, a modular three‐dimensional multispecies transport model, has long been a popular model in the groundwater field for simulating solute transport in the saturated zone. However, the method of characteristics (MOC), modified MOC (MMOC), and hybrid MOC (HMOC) included in MT3DMS did not treat Cauchy boundary conditions in a straightforward or rigorous manner, from a mathematical point of view. The MOC, MMOC, and HMOC regard the Cauchy boundary as a source condition. For the source, MOC, MMOC, and HMOC calculate the Lagrangian concentration by setting it equal to the cell concentration at an old time level. However, the above calculation is an approximate method because it does not involve backward tracking in MMOC and HMOC or allow performing forward tracking at the source cell in MOC. To circumvent this problem, a new scheme is proposed that avoids direct calculation of the Lagrangian concentration on the Cauchy boundary. The proposed method combines the numerical formulations of two different schemes, the finite element method (FEM) and the Eulerian–Lagrangian method (ELM), into one global matrix equation. This study demonstrates the limitation of all MT3DMS schemes, including MOC, MMOC, HMOC, and a third‐order total‐variation‐diminishing (TVD) scheme under Cauchy boundary conditions. By contrast, the proposed method always shows good agreement with the exact solution, regardless of the flow conditions. Finally, the successful application of the proposed method sheds light on the possible flexibility and capability of the MT3DMS to deal with the mass transport problems of all flow regimes.     

A combinatorial optimization scheme for parameter structure identification in ground water modeling

This research develops a methodology for parameter structure identification in ground water modeling. For a given set of observations, parameter structure identification seeks to identify the parameter dimension, its corresponding parameter pattern and values. Voronoi tessellation is used to parameterize the unknown distributed parameter into a number of zones. Accordingly, the parameter structure identification problem is equivalent to finding the number and locations as well as the values of the basis points associated with the Voronoi tessellation. A genetic algorithm (GA) is allied with a grid search method and a quasi-Newton algorithm to solve the inverse problem. GA is first used to search for the near-optimal parameter pattern and values. Next, a grid search method and a quasi-Newton algorithm iteratively improve the GA's estimates. Sensitivities of state variables to parameters are calculated by the sensitivity-equation method. MODFLOW and MT3DMS are employed to solve the coupled flow and transport model as well as the derived sensitivity equations. The optimal parameter dimension is determined using criteria based on parameter uncertainty and parameter structure discrimination. Numerical experiments are conducted to demonstrate the proposed methodology, in which the true transmissivity field is characterized by either a continuous distribution or a distribution that can be characterized by zones. We conclude that the optimized transmissivity zones capture the trend and distribution of the true transmissivity field.     

Inverse modeling for seawater intrusion in coastal aquifers: Insights about parameter sensitivities,variances, correlations and estimation procedures derived from the Henry problem

Inverse modeling studies employing data collected from the classic Henry seawater intrusion problem give insight into several important aspects of inverse modeling of seawater intrusion problems and effective measurement strategies for estimation of parameters for seawater intrusion. Despite the simplicity of the Henry problem, it embodies the behavior of a typical seawater intrusion situation in a single aquifer. Data collected from the numerical problem solution are employed without added noise in order to focus on the aspects of inverse modeling strategies dictated by the physics of variable-density flow and solute transport during seawater intrusion. Covariances of model parameters that can be estimated are strongly dependent on the physics. The insights gained from this type of analysis may be directly applied to field problems in the presence of data errors, using standard inverse modeling approaches to deal with uncertainty in data.     

Transport of variable-density solute plumes in beach aquifers in response to oceanic forcing

A comprehensive numerical study was undertaken to investigate transport of a variable-density, conservative solute plume in an unconfined coastal aquifer subject to high and low frequency oceanic forcing. The model combined variable-density saturated flow for groundwater and solute transport, and wave hydrodynamics from a 2D Navier–Stokes solver. A sinusoidal tidal signal was specified by implementing time-varying heads at the seaward boundary. The solute plume behavior was investigated under different oceanic forcing conditions: no forcing, waves, tide, and combined waves and tide. For each forcing condition, four different injected solute densities (freshwater, brackish water, seawater, brine) were used to investigate the effects of density on the transport of the injected plume beneath and across the beach face. The plume’s low-order spatial moments were computed, viz., mass, centroid, variance and aspect ratio. The results confirmed that both tide- and wave-forcing produce an upper saline plume beneath the beach face in addition to the classical saltwater wedge. For the no-forcing and tide-only cases (during rising tides), an additional small circulation cell below the beach face was observed. Oceanic forcing affects strongly the solute plume’s flow path, residence time and discharge rate across the beach face, as well as its spreading. For the same oceanic forcing, solute plumes with different densities follow different trajectories from the source to the discharge location (beach face). The residence time and plume spreading increased with plume density. It was concluded that simulations that neglect the effect of waves or tides cannot reproduce accurately solute plume dispersion and also, in the case of coasts with small waves or tides, the solute residence time in the aquifer.     

Dynamic river–groundwater exchange in the presence of a saline,semi‐confined aquifer

Understanding groundwater–surface water exchange in river banks is crucial for effective water management and a range of scientific disciplines. While there has been much research on bank storage, many studies assume idealized aquifer systems. This paper presents a field‐based study of the Tambo Catchment (southeast Australia) where the Tambo River interacts with both an unconfined aquifer containing relatively young and fresh groundwater (<500 μS/cm and <100 years old) and a semi‐confined artesian aquifer containing old and saline groundwater (electrical conductivity > 2500 μS/cm and >10 000 years old). Continuous groundwater elevation and electrical conductivity monitoring within the different aquifers and the river suggest that the degree of mixing between the two aquifers and the river varies significantly in response to changing hydrological conditions. Numerical modelling using MODFLOW and the solute transport package MT3DMS indicates that saline water in the river bank moves away from the river during flooding as hydraulic gradients reverse. This water then returns during flood recession as baseflow hydraulic gradients are re‐established. Modelling also indicates that the concentration of a simulated conservative groundwater solute can increase for up to ~34 days at distances of 20 and 40 m from the river in response to flood events approximately 10 m in height. For the same flood event, simulated solute concentrations within 10 m of the river increase for only ~15 days as the infiltrating low‐salinity river water drives groundwater dilution. Average groundwater fluxes to the river stretch estimated using Darcy's law were 7 m³/m/day compared with 26 and 3 m³/m/day for the same periods via mass balance using Radon (²²²Rn) and chloride (Cl), respectively. The study shows that by coupling numerical modelling with continuous groundwater–surface water monitoring, the transient nature of bank storage can be evaluated, leading to a better understanding of the hydrological system and better interpretation of hydrochemical data. Copyright © 2015 John Wiley & Sons, Ltd.     

Flux-Corrected Transport with MT3DMS for Positive Solution of Transport with Full-Tensor Dispersion

Solute transport is usually modeled by the advection-dispersion-reaction equation. In the standard approach, mechanical dispersion is a tensor with principal directions parallel and perpendicular to the flow vector. Since realistic scenarios include nonuniform and unsteady flow fields, the governing equation has full tensor mechanical dispersion. When conventional grid-based numerical methods are used, approximation of the cross terms arising from the off-diagonal terms cause nonphysical solution with oscillations. As an example, for the common scenario of contaminant input into a domain with zero initial concentration, the cross-dispersion terms can result in negative concentrations that can wreak havoc in reactive transport applications. To address this issue, we use the well-known flux-corrected-transport (FCT) technique for a standard finite volume method. Although FCT has most often been used to eliminate oscillations resulting from discretization of the advection term for explicit time stepping, we show that it can be adapted for full-tensor dispersion and implicit time stepping. Unlike other approaches based on new discretization techniques (e.g., mimetic finite difference, nonlinear finite volume), FCT has the advantage of being flexible and widely applicable. Implementation of FCT requires solving an additional system of equations at each time step, using a modified “low order” matrix and a modified right-hand-side vector. To demonstrate the flexibility of FCT, we have modified the well-known and widely used groundwater solute transport simulator, MT3DMS. We apply the new simulator, MT3DMS-FCT, to several benchmark problems that suffer from negative concentrations when using MT3DMS. The new results are mass conservative and strictly nonnegative.     

Piecewise-continuous boundaries using the MODFLOW FHB and MT3DMS HSS packages

It is often necessary to simulate the influx to a groundwater model of water containing dissolved contaminants. Until fairly recently, users of MODFLOW and MT3DMS were restricted to varying the flux of water and contaminants on a stress-period basis: when a time-varying loading pattern required simulation, the modeler's only recourse was to discretize the model into many stress periods. From a practical standpoint this is cumbersome, while from a technical standpoint it requires that the modeler define a priori an appropriate time discretization that can accurately reproduce time-varying flow and mass loading. This is particularly undesirable when attempting to infer a time-varying flow or mass loading using inverse methods. The advent of the Flow and Head Boundary (FHB) package in the late 1990s greatly mitigated these limitations from the flow perspective. The recent release of the Hydrocarbon Spill Source (HSS) package for MT3DMS has essentially removed the limitation from the contaminant mass perspective. This Methods Note verifies the FHB and HSS packages by comparison with more commonly used boundary packages and highlights some benefits of their combined use, with reference to the reconstruction of historic flow and mass fluxes through inverse modeling. (Note: The Flow and Head Boundary and Hydrocarbon Spill Source packages are referred to throughout as "FHB" and "HSS", respectively,--that is, omitting version number suffixes--as the discussion presented should apply to all releases of each package.).     

Modeling Steady Sea Water Intrusion with Single‐Density Groundwater Codes

Steady interface flow in heterogeneous aquifer systems is simulated with single‐density groundwater codes by using transformed values for the hydraulic conductivity and thickness of the aquifers and aquitards. For example, unconfined interface flow may be simulated with a transformed model by setting the base of the aquifer to sea level and by multiplying the hydraulic conductivity with 41 (for sea water density of 1025 kg/m³). Similar transformations are derived for unconfined interface flow with a finite aquifer base and for confined multi‐aquifer interface flow. The head and flow distribution are identical in the transformed and original model domains. The location of the interface is obtained through application of the Ghyben‐Herzberg formula. The transformed problem may be solved with a single‐density code that is able to simulate unconfined flow where the saturated thickness is a linear function of the head and, depending on the boundary conditions, the code needs to be able to simulate dry cells where the saturated thickness is zero. For multi‐aquifer interface flow, an additional requirement is that the code must be able to handle vertical leakage in situations where flow in an aquifer is unconfined while there is also flow in the aquifer directly above it. Specific examples and limitations are discussed for the application of the approach with MODFLOW. Comparisons between exact interface flow solutions and MODFLOW solutions of the transformed model domain show good agreement. The presented approach is an efficient alternative to running transient sea water intrusion models until steady state is reached.     

The effect of non divergence-free velocity fields on field scale ground water solute transport

Solute plume subjected to field scale hydraulic conductivity heterogeneity shows a large dispersion/macrodispersion, which is the manifestation of existing fields scale heterogeneity on the solute plume. On the other hand, due to the scarcity of hydraulic conductivity measurements at field scale, hydraulic conductivity heterogeneity can only be defined statistically, which makes the hydraulic conductivity a random variable/function. Random hydraulic conductivity as a parameter in flow equation makes the pore flow velocity also random and the ground water solute transport equation is a stochastic differential equation now. In this study, the ensemble average of stochastic ground water solute transport equation is taken by the cumulant expansion method in order to upscale the laboratory scale transport equation to field scale by assuming pore flow velocity is a non stationary, non divergence-free and unsteady random function of space and time. Besides the stochastic explanation of macrodispersion and the velocity correction term obtained by Kavvas and Karakas (J Hydrol 179:321–351, 1996) before a new velocity correction term, which is a function of mean pore flow velocity divergence, is obtained in this study due to strict second order cumulant expansion (without omitting any term after the expansion) performed. The significance of the new velocity correction term is investigated on a one dimensional transport problem driven by a density dependent flow field.     

Modeling surface and ground water mixing in the hyporheic zone using MODFLOW and MT3D

We used a three-dimensional MODFLOW model, paired with MT3D, to simulate hyporheic zones around debris dams and meanders along a semi-arid stream. MT3D simulates both advective transport and sink/source mixing of solutes, in contrast to particle tracking (e.g. MODPATH), which only considers advection. We delineated the hydrochemically active hyporheic zone based on a new definition, specifically as near-stream subsurface zones receiving a minimum of 10% surface water within a 10-day travel time. Modeling results indicate that movement of surface water into the hyporheic zone is predominantly an advective process. We show that debris dams are a key driver of surface water into the subsurface along the experimental reach, causing the largest flux rates of water across the streambed and creating hyporheic zones with up to twice the cross-sectional area of other hyporheic zones. Hyporheic exchange was also found in highly sinuous segments of the experimental reach, but flux rates are lower and the cross-sectional areas of these zones are generally smaller. Our modeling approach simulated surface and ground water mixing in the hyporheic zone, and thus provides numerical approximations that are more comparable to field-based observations of surface–groundwater exchange than standard particle-tracking simulations.