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.     

Analytical solutions of the advection‐dispersion equation for transient groundwater flow. A numerical validation

An analytical transport‐model was developed to simulate the propagation of a contaminant in one‐ and two‐dimensional transient flow in groundwater. It is proved that the distribution of concentration at a given time and for a given discharge is identical to that obtained for a different discharge if the volumetric flux of water is the same in the two cases. The results of simulations have been compared with results obtained using the MT3DMS numerical model. There is good agreement when the calculated concentrations are flux‐weighted concentrations. On the other hand, there is a notable divergence when the resident mode is considered. Resident mode concentrations express the mass per unit volume whereas flux mode concentrations express the ratio of mass flux to fluid flux. The solutions presented in this paper can thus be a useful alternative to code MT3DMS when the objective is to simulate concentrations in transient flow according to a resident mode. Copyright © 2008 John Wiley & Sons, Ltd.     

MODFLOW/MT3DMS-based simulation of variable-density ground water flow and transport

This paper presents an approach for coupling MODFLOW and MT3DMS for the simulation of variable-density ground water flow. MODFLOW routines were modified to solve a variable-density form of the ground water flow equation in which the density terms are calculated using an equation of state and the simulated MT3DMS solute concentrations. Changes to the MODFLOW and MT3DMS input files were kept to a minimum, and thus existing data files and data files created with most pre- and postprocessors can be used directly with the SEAWAT code. The approach was tested by simulating the Henry problem and two of the saltpool laboratory experiments (low- and high-density cases). For the Henry problem, the simulated results compared well with the steady-state semianalytic solution and also the transient isochlor movement as simulated by a finite-element model. For the saltpool problem, the simulated breakthrough curves compared better with the laboratory measurements for the low-density case than for the high-density case but showed good agreement with the measured salinity isosurfaces for both cases. Results from the test cases presented here indicate that the MODFLOW/MT3DMS approach provides accurate solutions for problems involving variable-density ground water flow and solute transport.     

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.     

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.     

Discussion about the validity of sharp‐interface models to deal with seawater intrusion in coastal aquifers

Analytical models have been exhaustively used to study simple seawater intrusion problems and the sustainable management of groundwater resources in coastal aquifers because of its simplicity, easy implementation, and low computational cost. Most of these models are based on the sharp‐interface approximation and the Ghyben–Herzberg relation, and their governing equations are expressed in terms of a single potential theory to calculate critical pumping rates in a coastal pumping scenario. The Ghyben–Herzberg approach neglects mixing of fresh water and seawater and implicitly assumes that salt water remains static. Therefore, the results of the analytical solutions may be inaccurate and unacceptable for some real‐complex case studies. This paper provides insight into the validity of sharp‐interface models to deal with seawater intrusion in coastal aquifers, i.e. when they can be applied to obtain accurate enough results. For that purpose, this work compares sharp‐interface solutions, based on the Ghyben–Herzberg approach, with numerical three‐dimensional variable‐density flow simulations for a set of heterogeneous groundwater flow and mass transport parameters, and different scenarios of spatially distributed recharge values and spatial wells placement. The numerical experiment has been carried out in a 3D unconfined synthetic aquifer using the finite difference numerical code SEAWAT for solving the coupled partial differential equations of flow and density‐dependent transport. This paper finds under which situations the sharp‐interface solution gives good predictions in terms of seawater penetration, transition zone width and critical pumping rates. Additionally, the simulation runs indicate to which parameters and scenarios the results are more sensitive. Copyright © 2013 John Wiley & Sons, Ltd.     

PHT3D‐UZF: A Reactive Transport Model for Variably‐Saturated Porous Media

A modified version of the MODFLOW/MT3DMS‐based reactive transport model PHT3D was developed to extend current reactive transport capabilities to the variably‐saturated component of the subsurface system and incorporate diffusive reactive transport of gaseous species. Referred to as PHT3D‐UZF, this code incorporates flux terms calculated by MODFLOW's unsaturated‐zone flow (UZF1) package. A volume‐averaged approach similar to the method used in UZF‐MT3DMS was adopted. The PHREEQC‐based computation of chemical processes within PHT3D‐UZF in combination with the analytical solution method of UZF1 allows for comprehensive reactive transport investigations (i.e., biogeochemical transformations) that jointly involve saturated and unsaturated zone processes. Intended for regional‐scale applications, UZF1 simulates downward‐only flux within the unsaturated zone. The model was tested by comparing simulation results with those of existing numerical models. The comparison was performed for several benchmark problems that cover a range of important hydrological and reactive transport processes. A 2D simulation scenario was defined to illustrate the geochemical evolution following dewatering in a sandy acid sulfate soil environment. Other potential applications include the simulation of biogeochemical processes in variably‐saturated systems that track the transport and fate of agricultural pollutants, nutrients, natural and xenobiotic organic compounds and micropollutants such as pharmaceuticals, as well as the evolution of isotope patterns.     

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.     

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.     

SEAWAT‐Based Simulation of Axisymmetric Heat Transport

Simulation of heat transport has its applications in geothermal exploitation of aquifers and the analysis of temperature dependent chemical reactions. Under homogeneous conditions and in the absence of a regional hydraulic gradient, groundwater flow and heat transport from or to a well exhibit radial symmetry, and governing equations are reduced by one dimension (1D) which increases computational efficiency importantly. Solute transport codes can simulate heat transport and input parameters may be modified such that the Cartesian geometry can handle radial flow. In this article, SEAWAT is evaluated as simulator for heat transport under radial flow conditions. The 1971, 1D analytical solution of Gelhar and Collins is used to compare axisymmetric transport with retardation (i.e., as a result of thermal equilibrium between fluid and solid) and a large diffusion (conduction). It is shown that an axisymmetric simulation compares well with a fully three dimensional (3D) simulation of an aquifer thermal energy storage systems. The influence of grid discretization, solver parameters, and advection solution is illustrated. Because of the high diffusion to simulate conduction, convergence criterion for heat transport must be set much smaller (10^?10) than for solute transport (10^?6). Grid discretization should be considered carefully, in particular the subdivision of the screen interval. On the other hand, different methods to calculate the pumping or injection rate distribution over different nodes of a multilayer well lead to small differences only.     

MODFLOW/MT3DMS-based reactive multicomponent transport modeling

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 PHREEQC-2 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.     

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.     

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.     

A Straightforward Random Walk Model for Fast Push‐Pull Tracer Test Evaluation

In this article, we present a straightforward random walk model for fast evaluation of push‐pull tracer tests. By developing an adaptive algorithm, we overcome the problem of manually defining how many particles have to be used to simulate the transport problem. Beside this, we validate the random walk model by evaluating a push‐pull tracer test with drift phase and confirm the results with MT3DMS. The random walk model took less than 1% of computational time of MT3DMS, thus allowing a remarkable faster evaluation of push‐pull tracer tests.     

Assessing the Impact of a Heated Basement on Groundwater Temperatures in Bratislava,Slovakia

Groundwater temperature is a useful hydrogeological parameter that is easy to measure and can provide much insight into groundwater flow systems, but can be difficult to interpret. For measuring temperature directly in the ground, dedicated specifically designed monitoring wells are recommended since conventional groundwater wells are not optimal for temperature monitoring. Multilevel monitoring of groundwater temperature is required to identify contributions of different possible heat inputs (sources) on measured temperature signals. Interpreting temperature data as a cosine function, including period, average temperature, amplitude, and phase offset, is helpful. Amplitude dampening and increasing phase shift with distance from a boundary can be used for estimation of transport parameters. Temperature measurements at different depths can be used for evaluation of unknown parameters of analytical functions by optimization of regression fits in Python. These estimated parameters can be used to calculate temperatures at known water table depths which can be applied as a fixed transient boundary condition in MT3DMS to overcome the limitations of MT3DMS heat transport modeling in the unsaturated zone. In this study, temperature monitoring and modeling was used to evaluate the influence of a department store's heated basement foundation on groundwater temperature within a green space (city park), with the main outcome that 17 years after construction, the department store foundation has increased the mean groundwater temperature by 3.2 °C. Heat input evaluated by the MT3DMS model varied from 0.1 W/m² at a distance of 100 m up to 12 W/m² next to the building.     

Modeling fluid flow and transport in variably saturated porous media with the STOMP simulator. 2. Verification and validation exercises

STOMP, a subsurface flow and transport simulator for investigating remediation technologies, described in the preceding paper, is tested against simulation results from a published numerical code, MOFAT-2D, and against nonhysteretic and hysteretic data from three-phase flow experiments. There is good agreement between the STOMP and MOFAT-2D simulations and between measured data and numerical results when STOMP is used to simulate the experiments. However, there are some discrepancies between measured and predicted fluid contents. Discrepancies at low fluid contents are assumed to be a function of relative permeability-saturation relations, and discrepancies near complete wetting-fluid saturation are relations, and discrepancies near complete nonwetting-fluid entry pressure in the fluid saturation-pressure relations. Despite the discrepancies, overall predictions of subsurface fluid behavior are good. These results suggest that STOMP may accurately forecast multiphase-flow behavior at a site when the site is adequately characterized and the model parameters are correctly calibrated to the site.     

Frequency-domain modelling of airborne electromagnetic responses using staggered finite differences1

A 3D frequency-domain EM modelling code has been implemented for helicopter electromagnetic (HEM) simulations. A vector Helmholtz equation for the electric fields is employed to avoid convergence problems associated with the first-order Maxwell's equations when air is present. Additional stability is introduced by formulating the problem in terms of the scattered electric fields. With this formulation the impressed dipole source is replaced with an equivalent source, which for the airborne configuration possesses a smoother spatial dependence and is easier to model. In order to compute this equivalent source, a primary field arising from dipole sources of either a whole space or a layered half-space must be calculated at locations where the conductivity is different from that of the background. The Helmholtz equation is approximated using finite differences on a staggered grid. After finite-differencing, a complex-symmetric matrix system of equations is assembled and preconditioned using Jacobi scaling before it is solved using the quasi-minimum residual (QMR) method. The modelling code has been compared with other 1D and 3D numerical models and is found to produce results in good agreement. We have used the solution to simulate novel HEM responses that are computationally intractable using integral equation (IE) solutions. These simulations include a 2D conductor residing at a fault contact with and without topography. Our simulations show that the quadrature response is a very good indicator of the faulted background, while the in-phase response indicates the presence of the conductor. However when interpreting the in-phase response, it is possible erroneously to infer a dipping conductor due to the contribution of the faulted background.