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.     

Coupling water flow and solute transport into a physically-based surface-subsurface hydrological model

A distributed-parameter physically-based solute transport model using a novel approach to describe surface-subsurface interactions is coupled to an existing flow model. In the integrated model the same surface routing and mass transport equations are used for both hillslope and channel processes, but with different parametrizations for these two cases. For the subsurface an advanced time-splitting procedure is used to solve the advection-dispersion equation for transport and a standard finite element scheme is used to solve Richards equation for flow. The surface-subsurface interactions are resolved using a mass balance-based surface boundary condition switching algorithm that partitions water and solute into actual fluxes across the land surface and changes in water and mass storage. The time stepping strategy allows the different time scales that characterize surface and subsurface water and solute dynamics to be efficiently and accurately captured. The model features and performance are demonstrated in a series of numerical experiments of hillslope drainage and runoff generation.     

Effects of chemical reactions on density-dependent fluid flow: on the numerical formulation and the development of instabilities

A three-dimensional, reactive numerical flow model is developed that couples chemical reactions with density-dependent mass transport and fluid flow. The model includes equilibrium reactions for the aqueous species, kinetic reactions between the solid and aqueous phases, and full coupling of porosity and permeability changes that result from precipitation and dissolution reactions in porous media. A one-step, global implicit approach is used to solve the coupled flow, transport and reaction equations with a fully implicit upstream-weighted control volume discretization. The Newton–Raphson method is applied to the discretized non-linear equations and a block ILU-preconditioned CGSTAB method is used to solve the resulting Jacobian matrix equations. This approach permits the solution of the complete set of governing equations for both concentration and pressure simultaneously affected by chemical and physical processes. A series of chemical transport simulations are conducted to investigate coupled processes of reactive chemical transport and density-dependent flow and their subsequent impact on the development of preferential flow paths in porous media. The coupled effects of the processes driving flow and the chemical reactions occurring during solute transport is studied using a carbonate system in fully saturated porous media. Results demonstrate that instability development is sensitive to the initial perturbation caused by density differences between the solute plume and the ambient groundwater. If the initial perturbation is large, then it acts as a “trigger” in the flow system that causes instabilities to develop in a planar reaction front. When permeability changes occur due to dissolution reactions occurring in the porous media, a reactive feedback loop is created by calcite dissolution and the mixed convective transport of the system. Although the feedback loop does not have a significant impact on plume shape, complex concentration distributions develop as a result of the instabilities generated in the flow system.     

A coupled model for simulating surface water and groundwater interactions in coastal wetlands

Coastal wetlands are characterized by strong, dynamic interactions between surface water and groundwater. This paper presents a coupled model that simulates interacting surface water and groundwater flow and solute transport processes in these wetlands. The coupled model is based on two existing (sub) models for surface water and groundwater, respectively: ELCIRC (a three‐dimensional (3‐D) finite‐volume/finite‐difference model for simulating shallow water flow and solute transport in rivers, estuaries and coastal seas) and SUTRA (a 3‐D finite‐element/finite‐difference model for simulating variably saturated, variable‐density fluid flow and solute transport in porous media). Both submodels, using compatible unstructured meshes, are coupled spatially at the common interface between the surface water and groundwater bodies. The surface water level and solute concentrations computed by the ELCIRC model are used to determine the boundary conditions of the SUTRA‐based groundwater model at the interface. In turn, the groundwater model provides water and solute fluxes as inputs for the continuity equations of surface water flow and solute transport to account for the mass exchange across the interface. Additionally, flux from the seepage face was routed instantaneously to the nearest surface water cell according to the local sediment surface slope. With an external coupling approach, these two submodels run in parallel using time steps of different sizes. The time step (Δt_g) for the groundwater model is set to be larger than that (Δt_s) used by the surface water model for computational efficiency: Δt_g = M × Δt_s where M is an integer greater than 1. Data exchange takes place between the two submodels through a common database at synchronized times (e.g. end of each Δt_g). The coupled model was validated against two previously reported experiments on surface water and groundwater interactions in coastal lagoons. The results suggest that the model represents well the interacting surface water and groundwater flow and solute transport processes in the lagoons. Copyright © 2011 John Wiley & Sons, Ltd.     

Optimal and sustainable extraction of groundwater in coastal aquifers

Four examples are investigated for the optimal and sustainable extraction of groundwater from a coastal aquifer under the threat of seawater intrusion. The objectives and constraints of these management scenarios include maximizing the total volume of water pumped, maximizing the profit of selling water, minimizing the operational and water treatment costs, minimizing the salt concentration of the pumped water, and controlling the drawdown limits. The physical model is based on the density-dependent advective-dispersive solute transport model. Genetic algorithm is used as the optimization tool. The models are tested on a hypothetical confined aquifer with four pumping wells located at various depths. These solutions establish the feasibility of simulating various management scenarios under complex three-dimensional flow and transport processes in coastal aquifers for the optimal and sustainable use of groundwater.     

A novel platform to evaluate the dampening of water and solute transport in an experimental channel under unsteady flow conditions

This paper presents a novel platform to study the dampening of water and solute transport in an experimental channel under unsteady flow conditions, where literature data are scarce. We address the question about what could be the smallest size of experimental platform that is useful for research, project studies, and teaching activities and that allows to do rational experiments characterized by small space occupation, short experimental duration, high measurement precision, high quality and reproducible experimental curves, low water and energy consumption, and the possibility to test a large variety of hydrograph scenarios. Whereas large scale hydraulic laboratories have focused their studies on sediment transport, our platform deals with solute transport. The objectives of our study are (a) building a platform that allows to do rational experiments, (b) enriching the lack of experimental data concerning water and solute transport under unsteady state conditions, and (c) studying the dampening of water and solute transport. We studied solute transport in a channel with lateral gain and lateral loss under different experimental configurations, and we show how the same lateral loss flow event can lead to different lateral loss mass repartitions under different configurations. In order to characterize water and solute dampening between the input and the output of the channel, we calculate dampening ratios based on peak coordinates of time flow curves and time mass curves and that express the decrease of peak amplitude and the increase of peak occurrence time between the input and output curves. Finally, we use a solute transport model coupling the diffusive wave equation for water transfer and the advection–diffusion equation for solute transport in order to simulate the experimental data. The simulations are quite good with a Nash–Sutcliffe efficiency NSE > 0.98 for water transfer and 0.84 < NSE < 0.97 for solute transport. This platform could serve hydrological modellers because it offers a variety of measured parameters (flow, water height, and solute concentration), at a fine time step under unsteady flow conditions.     

Karst spring responses examined by process-based modeling

Ground water in karst terrains is highly vulnerable to contamination due to the rapid transport of contaminants through the highly conductive conduit system. For contamination risk assessment purposes, information about hydraulic and geometric characteristics of the conduits and their hydraulic interaction with the fissured porous rock is an important prerequisite. The relationship between aquifer characteristics and short-term responses to recharge events of both spring discharge and physicochemical parameters of the discharged water was examined using a process-based flow and transport model. In the respective software, a pipe-network model, representing fast conduit flow, is coupled to MODFLOW, which simulates flow in the fissured porous rock. This hybrid flow model was extended to include modules simulating heat and reactive solute transport in conduits. The application of this modeling tool demonstrates that variations of physicochemical parameters, such as solute concentration and water temperature, depend to a large extent on the intensity and duration of recharge events and provide information about the structure and geometry of the conduit system as well as about the interaction between conduits and fissured porous rock. Moreover, the responses of solute concentration and temperature of spring discharge appear to reflect different processes, thus complementing each other in the aquifer characterization.     

Simulation of field‐scale water flow and bromide transport in a cracked clay soil

Single domain models may seriously underestimate leaching of nutrients and pesticides to groundwater in clay soils with shrinkage cracks. Various two‐domain models have been developed, either empirical or physically based, which take into account the effects of cracks on water flow and solute transport. This paper presents a model concept that uses the clay shrinkage characteristics to derive crack volume and crack depth under transient field conditions. The concept has been developed to simulate field average behaviour of a field with cracks, rather than flow and transport at a small plot. Water flow and solute transport are described with basic physics, which allow process and scenario analysis. The model concept is part of the more general agrohydrological model SWAP, and is applied to a field experiment on a cracked clay soil, at which water flow and bromide transport were measured during 572 days. A single domain model was not able to mimic the field‐average water flow and solute transport. Incorporation of the crack concept considerably improved the simulation of water content and bromide leaching to the groundwater. Still deviations existed between the measured and simulated bromide concentration profiles. The model did not reproduce the observed bromide retardation in the top layer and the high bromide dispersion resulting from water infiltration at various soil depths. A sensitivity analysis showed that the amounts of bromide leached were especially sensitive to the saturated hydraulic conductivity of the top layer, the solute transfer from the soil matrix to crack water flow and the mean residence time of rapid drainage. The shrinkage characteristic and the soil hydraulic properties of the clay matrix showed a low sensitivity. Copyright © 2000 John Wiley & Sons, Ltd.     

Modelling the impact of a La Niña event on a South West Pacific Lagoon

In view of increasing environmental awareness and biodiversity conservation, understanding the main forcing mechanism driving biogeochemical cycles in coral reefs and lagoon coastal areas is a priority. La Ni?a events cause unbalanced situations in the Equatorial Pacific and result in enhanced precipitation in South West Pacific coastal areas. We investigated the impact of heavy rainfalls during the 2008 La Ni?a event on the New Caledonia lagoon using a 3D coupled on-line hydrodynamic-biogeochemical model. Simulations and data showed that the whole lagoon was impacted by river inputs and stronger hydrodynamics, enhancing chlorophyll-a concentration by a factor between 1.7 and 1.9. The coupled model provided new insights into plume transport, highlighting that eastern plumes can be advected northwards or can reach the South West Lagoon, depending on the balance between regional, tide-induced, and wind-induced surface currents. It also provided a synoptic view of lagoon biogeochemical-hydrodynamic response, when remote sensing data are not available due to cloud coverage.     

Young runoff fractions control streamwater age and solute concentration dynamics

We introduce a new representation of coupled solute and water age dynamics at the catchment scale, which shows how the contributions of young runoff waters can be directly referenced to observed water quality patterns. The methodology stems from recent trends in hydrologic transport that acknowledge the dynamic nature of streamflow age and explores the use of water age fractions as an alternative to the mean age. The approach uses a travel time‐based transport model to compute the fractions of streamflow that are younger than some thresholds (e.g., younger than a few weeks) and compares them to observed solute concentration patterns. The method is here validated with data from the Hubbard Brook Experimental Forest during spring 2008, where we show that the presence of water younger than roughly 2 weeks, tracked using a hydrologic transport model and deuterium measurements, mimics the variation in dissolved silicon concentrations. Our approach suggests that an age–discharge relationship can be coupled to classic concentration–discharge relationship, to identify the links between transport timescales and solute concentration. Our results highlight that the younger streamflow components can be crucial for determining water quality variations and for characterizing the dominant hydrologic transport dynamics.     

Grid resolution study of ground water flow and transport

Three-dimensional grids representing a heterogeneous, ground water system are generated at 10 different resolutions in support of a site-scale flow and transport modeling effort. These grids represent hydrostratigraphy near Yucca Mountain, Nevada, consisting of 18 stratigraphic units with contrasting fluid flow and transport properties. The grid generation method allows the stratigraphy to be modeled by numerical grids of different resolution so that comparison studies can be performed to test for grid quality and determine the resolution required to resolve geologic structure and physical processes such as fluid flow and solute transport. The process of generating numerical grids with appropriate property distributions from geologic conceptual models is automated, thus making the entire process easy to implement with fewer user-induced errors. The series of grids of various resolutions are used to assess the level at which increasing resolution no longer influences the flow and solute transport results. Grid resolution is found to be a critical issue for ground water flow and solute transport. The resolution required in a particular instance is a function of the feature size of the model, the intrinsic properties of materials, the specific physics of the problem, and boundary conditions. The asymptotic nature of results related to flow and transport indicate that for a hydrologic model of the heterogeneous hydrostratigraphy under Yucca Mountain, a horizontal grid spacing of 600 m and vertical grid spacing of 40 m resolve the hydrostratigraphic model with sufficient precision to accurately model the hypothetical flow and solute transport to within 5% of the value that would be obtained with much higher resolution.     

Diffusive mass exchange of non‐reactive substances in dual‐porosity porous systems – column experiments under saturated conditions

Diffusive mass exchange into immobile water regions within heterogeneous porous aquifers influences the fate of solutes. The percentage of immobile water is often unidentified in natural aquifers though. Hence, the mathematical prediction of solute transport in such heterogeneous aquifers remains challenging. The objective of this study was to find a simple analytical model approach that allows quantifying properties of mobile and immobile water regions and the portion of immobile water in a porous system. Therefore, the Single Fissure Dispersion Model (SFDM), which takes into account diffusive mass exchange between mobile and immobile water zones, was applied to model transport in well‐defined saturated dual‐porosity column experiments. Direct and indirect model validation was performed by running experiments at different flow velocities and using conservative tracer with different molecular diffusion coefficients. In another column setup, immobile water regions were randomly distributed to test the model applicability and to determine the portion of immobile water. In all setups, the tracer concentration curves showed differences in normalized maximum peak concentration, tailing and mass recovery according to their diffusion coefficients. These findings were more pronounced at lower flow rates (larger flow times) indicating the dependency of diffusive mass exchange into immobile water regions on tracers' molecular diffusion coefficients. The SFDM simulated all data with high model efficiency. Successful model validation supported the physical meaning of fitted model parameters. This study showed that the SFDM, developed for fissured aquifers, is applicable in porous media and can be used to determine porosity and volume of regions with immobile water. Copyright © 2015 John Wiley & Sons, Ltd.     

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media

Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid‐rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult‐to‐use models. To address the need for a simple and easy‐to‐use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two‐dimensional, constant‐density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature‐dependent cation exchange. VS2DRTI is freely available public domain software.     

Multi-functional heat pulse probe measurements of coupled vadose zone flow and transport

Simultaneous measurement of coupled water, heat, and solute transport in unsaturated porous media is made possible with the multi-functional heat pulse probe (MFHPP). The probe combines a heat pulse technique for estimating soil heat properties, water flux, and water content with a Wenner array measurement of bulk soil electrical conductivity (EC_bulk). To evaluate the MFHPP, we conducted controlled steady-state flow experiments in a sand column for a wide range of water saturations, flow velocities, and solute concentrations. Flow and transport processes were monitored continuously using the MFHPP. Experimental data were analyzed by inverse modeling of simultaneous water, heat, and solute transport using an adapted HYDRUS-2D model. Various optimization scenarios yielded simultaneous estimation of thermal, solute, and hydraulic parameters and variables, including thermal conductivity, volumetric water content, water flux, and thermal and solute dispersivities. We conclude that the MFHPP holds great promise as an excellent instrument for the continuous monitoring and characterization of the vadose zone.     

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 to the transient,unsaturated transport of water and contaminants through horizontal porous media

We present a range of analytical solutions to the combined transient water and solute transport for horizontal flow. We adopt the concept of a scale and time dependent dispersivity used for contaminant transport in aquifers and apply it to transient, unsaturated horizontal flow to develop similarity solutions for both constant solute concentration and solute flux boundary conditions. Through the use of a specific form of the water profile as used by Brutsaert [Water Resour Res 1968:4;785], the solute profiles can be reduced to a simple quadrature. We also derive a solution for the instantaneous injection of water and solute into a horizontal media for an arbitrary dispersivity. It is found that the solute concentration remains constant in both space and time as the water redistributes, suggesting that the solute does not disperse relative to the water.     

Experimental and analytical studies of solute transport during run‐off over vegetated surfaces

Solute transport in overland flow is considered as one of the main contributors to water pollution. Although many models of pollutant transport mechanism from soil to run‐off water have been proposed, the characteristics of solute transport accompanying the water run‐off over vegetated surface have not been well studied. In this study, a series of laboratory experiments were conducted to study the solute transport over vegetated surfaces. Based on the experimental results, an idea of the “stationary water layer” in run‐off was proposed. Applying the complete mixing theory in the stationary water layer, an analytical solute transport model was developed with the assumption that the upper run‐off completely mixes with the underlying water in the stationary water layer for each site. The results show that the predictions made by the present model are in good agreement with the measured experimental data. For the vegetated surfaces, the depth of stationary water layer is related to the rainfall intensity, bed slope, and vegetation density. The analytical solution shows that the maximum solute transport occurs at the time of concentration. This study advances our understanding of the mechanisms of solute transport over vegetated areas.     

Direct simulation of solute recycling in irrigated areas

Solute recycling from irrigation can be described as the process that occurs when the salt load that is extracted from irrigation wells and distributed on the fields is returned to the groundwater below irrigated surfaces by deep percolation. Unless the salt load leaves the system by means of drains or surface runoff, transfer to the groundwater will take place, sooner or later. This can lead to solute accumulation and thus to groundwater degradation, particularly in areas where extraction rates exceed infiltration rates (semi-arid and arid regions). Thus, considerable errors can occur in a predictive solute mass budget if the recycling process is not accounted for in the calculation. A method is proposed which allows direct simulation of solute recycling. The transient solute response at an extraction well is shown to be a superposition of solute mass flux contributions from n recycling cycles and is described as a function of the travel time distribution between a recycling point and a well. This leads to an expression for a transient ‘recycling source’ term in the advection–dispersion equation, which generates the effect of solute recycling. At long times, the ‘recycling source’ is a function of the local capture probability of the irrigation well and the solute mass flux captured by the well from the boundaries. The predicted concentration distribution at steady state reflects the maximum spatial concentration distribution in response to solute recycling and can thus be considered as the solute recycling potential or vulnerability of the entire domain for a given hydraulic setting and exploitation scheme. Simulation of the solute recycling potential is computationally undemanding and can therefore, for instance, be used for optimisation purposes. Also, the proposed method allows transient simulation of solute recycling with any standard flow and transport code.     

Effects of crab burrows on pore water flows in salt marshes

Macro-pores such as crab burrows are found commonly distributed in salt marsh sediments. Their disturbance on the soil structure is likely to influence both pore water flows and solute transport in salt marshes; however, the effects of crab burrows are not well understood. Here, a three-dimensional model simulated tidally driven pore water flows subject to the influence of crab burrows in a marsh system. The model, based on Richards’ equation, considered variably saturated flow in the marsh with a two-layer soil configuration, as observed at the Chongming Dongtan wetland (Shanghai, China). The simulation results showed that crab burrows distributed in the upper low-permeability soil layer, acting as preferential flow paths, affected pore water flows in the marsh particularly when the contrast of hydraulic conductivity between the lower high-permeability soil layer and the overlying low-permeability soils was high. The burrows were found to increase the volume of tidally driven water exchange between the marsh soil and the tidal creek. The simulations also showed improvement of soil aeration conditions in the presence of crab burrows. These effects may lead to increased productivity of the marsh ecosystem and enhancement of its material exchange with coastal waters.     

Lateral terrestrial water flow contribution to summer precipitation at continental scale – A comparison between Europe and West Africa with WRF-Hydro-tag ensembles

It is well accepted that summer precipitation can be altered by soil moisture condition. Coupled land surface – atmospheric models have been routinely used to quantify soil moisture – precipitation feedback processes. However, most of the land surface models (LSMs) assume a vertical soil water transport and neglect lateral terrestrial water flow at the surface and in the subsurface, which potentially reduces the realism of the simulated soil moisture – precipitation feedback. In this study, the contribution of lateral terrestrial water flow to summer precipitation is assessed in two different climatic regions, Europe and West Africa, for the period June–September 2008. A version of the coupled atmospheric-hydrological model WRF-Hydro with an option to tag and trace land surface evaporation in the modelled atmosphere, named WRF-Hydro-tag, is employed. An ensemble of 30 simulations with terrestrial routing and 30 simulations without terrestrial routing is generated with random realizations of turbulent energy with the stochastic kinetic energy backscatter scheme, for both Europe and West Africa. The ensemble size allows to extract random noise from continental-scale averaged modelled precipitation. It is found that lateral terrestrial water flow increases the relative contribution of land surface evaporation to precipitation by 3.6% in Europe and 5.6% in West Africa, which enhances a positive soil moisture – precipitation feedback and generates more uncertainty in modelled precipitation, as diagnosed by a slight increase in normalized ensemble spread. This study demonstrates the small but non-negligible contribution of lateral terrestrial water flow to precipitation at continental scale.