Lattice Boltzmann Models for Flow and Transport in Saturated Karst

Flow and transport simulation in karst aquifers remains a significant challenge for the ground water modeling community. Darcy's law–based models cannot simulate the inertial flows characteristic of many karst aquifers. Eddies in these flows can strongly affect solute transport. The simple two-region conduit/matrix paradigm is inadequate for many purposes because it considers only a capacitance rather than a physical domain. Relatively new lattice Boltzmann methods (LBMs) are capable of solving inertial flows and associated solute transport in geometrically complex domains involving karst conduits and heterogeneous matrix rock. LBMs for flow and transport in heterogeneous porous media, which are needed to make the models applicable to large-scale problems, are still under development. Here we explore aspects of these future LBMs, present simple examples illustrating some of the processes that can be simulated, and compare the results with available analytical solutions. Simulations are contrived to mimic simple capacitance-based two-region models involving conduit (mobile) and matrix (immobile) regions and are compared against the analytical solution. There is a high correlation between LBM simulations and the analytical solution for two different mobile region fractions. In more realistic conduit/matrix simulation, the breakthrough curve showed classic features and the two-region model fit slightly better than the advection-dispersion equation (ADE). An LBM-based anisotropic dispersion solver is applied to simulate breakthrough curves from a heterogeneous porous medium, which fit the ADE solution. Finally, breakthrough from a karst-like system consisting of a conduit with inertial regime flow in a heterogeneous aquifer is compared with the advection-dispersion and two-region analytical solutions.     

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.     

Incorporating Super‐Diffusion due to Sub‐Grid Heterogeneity to Capture Non‐Fickian Transport

Numerical transport models based on the advection‐dispersion equation (ADE) are built on the assumption that sub‐grid cell transport is Fickian such that dispersive spreading around the average velocity is symmetric and without significant tailing on the front edge of a solute plume. However, anomalous diffusion in the form of super‐diffusion due to preferential pathways in an aquifer has been observed in field data, challenging the assumption of Fickian dispersion at the local scale. This study develops a fully Lagrangian method to simulate sub‐grid super‐diffusion in a multidimensional regional‐scale transport model by using a recent mathematical model allowing super‐diffusion along the flow direction given by the regional model. Here, the time randomizing procedure known as subordination is applied to flow field output from MODFLOW simulations. Numerical tests check the applicability of the novel method in mapping regional‐scale super‐diffusive transport conditioned on local properties of multidimensional heterogeneous media.     

Local Equilibrium and Retardation Revisited

In modeling solute transport with mobile‐immobile mass transfer (MIMT), it is common to use an advection‐dispersion equation (ADE) with a retardation factor, or retarded ADE. This is commonly referred to as making the local equilibrium assumption (LEA). Assuming local equilibrium, Eulerian textbook treatments derive the retarded ADE, ostensibly exactly. However, other authors have presented rigorous mathematical derivations of the dispersive effect of MIMT, applicable even in the case of arbitrarily fast mass transfer. We resolve the apparent contradiction between these seemingly exact derivations by adopting a Lagrangian point of view. We show that local equilibrium constrains the expected time immobile, whereas the retarded ADE actually embeds a stronger, nonphysical, constraint: that all particles spend the same amount of every time increment immobile. Eulerian derivations of the retarded ADE thus silently commit the gambler's fallacy, leading them to ignore dispersion due to mass transfer that is correctly modeled by other approaches. We then present a particle tracking simulation illustrating how poor an approximation the retarded ADE may be, even when mobile and immobile plumes are continually near local equilibrium. We note that classic “LEA” (actually, retarded ADE validity) criteria test for insignificance of MIMT‐driven dispersion relative to hydrodynamic dispersion, rather than for local equilibrium.     

Continuous time random walks for non-local radial solute transport

This study formulates and analyzes continuous time random walk (CTRW) models in radial flow geometries for the quantification of non-local solute transport induced by heterogeneous flow distributions and by mobile–immobile mass transfer processes. To this end we derive a general CTRW framework in radial coordinates starting from the random walk equations for radial particle positions and times. The particle density, or solute concentration is governed by a non-local radial advection–dispersion equation (ADE). Unlike in CTRWs for uniform flow scenarios, particle transition times here depend on the radial particle position, which renders the CTRW non-stationary. As a consequence, the memory kernel characterizing the non-local ADE, is radially dependent. Based on this general formulation, we derive radial CTRW implementations that (i) emulate non-local radial transport due to heterogeneous advection, (ii) model multirate mass transfer (MRMT) between mobile and immobile continua, and (iii) quantify both heterogeneous advection in a mobile region and mass transfer between mobile and immobile regions. The expected solute breakthrough behavior is studied using numerical random walk particle tracking simulations. This behavior is analyzed by explicit analytical expressions for the asymptotic solute breakthrough curves. We observe clear power-law tails of the solute breakthrough for broad (power-law) distributions of particle transit times (heterogeneous advection) and particle trapping times (MRMT model). The combined model displays two distinct time regimes. An intermediate regime, in which the solute breakthrough is dominated by the particle transit times in the mobile zones, and a late time regime that is governed by the distribution of particle trapping times in immobile zones. These radial CTRW formulations allow for the identification of heterogeneous advection and mobile-immobile processes as drivers of anomalous transport, under conditions relevant for field tracer tests.     

Estimating Reaction Rate Coefficients Within a Travel‐Time Modeling Framework

A generalized, efficient, and practical approach based on the travel‐time modeling framework is developed to estimate in situ reaction rate coefficients for groundwater remediation in heterogeneous aquifers. The required information for this approach can be obtained by conducting tracer tests with injection of a mixture of conservative and reactive tracers and measurements of both breakthrough curves (BTCs). The conservative BTC is used to infer the travel‐time distribution from the injection point to the observation point. For advection‐dominant reactive transport with well‐mixed reactive species and a constant travel‐time distribution, the reactive BTC is obtained by integrating the solutions to advective‐reactive transport over the entire travel‐time distribution, and then is used in optimization to determine the in situ reaction rate coefficients. By directly working on the conservative and reactive BTCs, this approach avoids costly aquifer characterization and improves the estimation for transport in heterogeneous aquifers which may not be sufficiently described by traditional mechanistic transport models with constant transport parameters. Simplified schemes are proposed for reactive transport with zero‐, first‐, nth‐order, and Michaelis‐Menten reactions. The proposed approach is validated by a reactive transport case in a two‐dimensional synthetic heterogeneous aquifer and a field‐scale bioremediation experiment conducted at Oak Ridge, Tennessee. The field application indicates that ethanol degradation for U(VI)‐bioremediation is better approximated by zero‐order reaction kinetics than first‐order reaction kinetics.     

Can a Time Fractional‐Derivative Model Capture Scale‐Dependent Dispersion in Saturated Soils?

Time nonlocal transport models such as the time fractional advection‐dispersion equation (t‐fADE) were proposed to capture well‐documented non‐Fickian dynamics for conservative solutes transport in heterogeneous media, with the underlying assumption that the time nonlocality (which means that the current concentration change is affected by previous concentration load) embedded in the physical models can release the effective dispersion coefficient from scale dependency. This assumption, however, has never been systematically examined using real data. This study fills this historical knowledge gap by capturing non‐Fickian transport (likely due to solute retention) documented in the literature (Huang et al. 1995) and observed in our laboratory from small to intermediate spatial scale using the promising, tempered t‐fADE model. Fitting exercises show that the effective dispersion coefficient in the t‐fADE, although differing subtly from the dispersion coefficient in the standard advection‐dispersion equation, increases nonlinearly with the travel distance (varying from 0.5 to 12 m) for both heterogeneous and macroscopically homogeneous sand columns. Further analysis reveals that, while solute retention in relatively immobile zones can be efficiently captured by the time nonlocal parameters in the t‐fADE, the motion‐independent solute movement in the mobile zone is affected by the spatial evolution of local velocities in the host medium, resulting in a scale‐dependent dispersion coefficient. The same result may be found for the other standard time nonlocal transport models that separate solute retention and jumps (i.e., displacement). Therefore, the t‐fADE with a constant dispersion coefficient cannot capture scale‐dependent dispersion in saturated porous media, challenging the application for stochastic hydrogeology methods in quantifying real‐world, preasymptotic transport. Hence improvements on time nonlocal models using, for example, the novel subordination approach are necessary to incorporate the spatial evolution of local velocities without adding cumbersome parameters.     

Time–space fractional governing equations of transient groundwater flow in confined aquifers: Numerical investigation

In order to model non‐Fickian transport behaviour in groundwater aquifers, various forms of the time–space fractional advection–dispersion equation have been developed and used by several researchers in the last decade. The solute transport in groundwater aquifers in fractional time–space takes place by means of an underlying groundwater flow field. However, the governing equations for such groundwater flow in fractional time–space are yet to be developed in a comprehensive framework. In this study, a finite difference numerical scheme based on Caputo fractional derivative is proposed to investigate the properties of a newly developed time–space fractional governing equations of transient groundwater flow in confined aquifers in terms of the time–space fractional mass conservation equation and the time–space fractional water flux equation. Here, we apply these time–space fractional governing equations numerically to transient groundwater flow in a confined aquifer for different boundary conditions to explore their behaviour in modelling groundwater flow in fractional time–space. The numerical results demonstrate that the proposed time–space fractional governing equation for groundwater flow in confined aquifers may provide a new perspective on modelling groundwater flow and on interpreting the dynamics of groundwater level fluctuations. Additionally, the numerical results may imply that the newly derived fractional groundwater governing equation may help explain the observed heavy‐tailed solute transport behaviour in groundwater flow by incorporating nonlocal or long‐range dependence of the underlying groundwater flow field.     

Boundary depletion rate and drawdown in leaky wedge‐shaped aquifers

This study presents analytical solutions of the three‐dimensional groundwater flow to a well in leaky confined and leaky water table wedge‐shaped aquifers. Leaky wedge‐shaped aquifers with and without storage in the aquitard are considered, and both transient and steady‐state drawdown solutions are derived. Unlike the previous solutions of the wedge‐shaped aquifers, the leakages from aquitard are considered in these solutions and unlike similar previous work for leaky aquifers, leakage from aquitards and from the water table are treated as the lower and upper boundary conditions. A special form of finite Fourier transforms is used to transform the z‐coordinate in deriving the solutions. The leakage induced by a partially penetrating pumping well in a wedge‐shaped aquifer depends on aquitard hydraulic parameters, the wedge‐shaped aquifer parameters, as well as the pumping well parameters. We calculate lateral boundary dimensionless flux at a representative line and investigate its sensitivity to the aquitard hydraulic parameters. We also investigate the effects of wedge angle, partial penetration, screen location and piezometer location on the steady‐state dimensionless drawdown for different leakage parameters. Results of our study are presented in the form of dimensionless flux‐dimensionless time and dimensionless drawdown‐leakage parameter type curves. The results are useful for evaluating the relative role of lateral wedge boundaries and leakage source on flow in wedge‐shaped aquifers. This is very useful for water management problems and for assessing groundwater pollution. The presented analytical solutions can also be used in parameter identification and in calculating stream depletion rate and volume. Copyright © 2011 John Wiley & Sons, Ltd.     

Analytical model for fully three‐dimensional radial dispersion in a finite‐thickness aquifer

Analytical solutions for contaminant transport in a non‐uniform flow filed are very difficult and relatively rare in subsurface hydrology. The difficulty is because of the fact that velocity vector in the non‐uniform flow field is space‐dependent rather than constant. In this study, an analytical model is presented for describing the three‐dimensional contaminant transport from an area source in a radial flow field which is a simplest case of the non‐uniform flow. The development of the analytical model is achieved by coupling the power series technique, the Laplace transform and the two finite Fourier cosine transform. The developed analytical model is examined by comparing with the Laplace transform finite difference (LTFD) solution. Excellent agreements between the developed analytical model and the numerical model certificate the accuracy of the developed model. The developed model can evaluate solution for Peclet number up to 100. Moreover, the mathematical behaviours of the developed solution are also studied. More specifically, a hypothetical convergent flow tracer test is considered as an illustrative example to demonstrate the three‐dimensional concentration distribution in a radial flow field. The developed model can serve as benchmark to check the more comprehensive three‐dimensional numerical solutions describing non‐uniform flow contaminant transport. Copyright © 2009 John Wiley & Sons, Ltd.     

Using PHREEQC to simulate solute transport in fractured bedrock

The geochemical computer model PHREEQC can simulate solute transport in fractured bedrock aquifers that can be conceptualized as dual-porosity flow systems subject to one-dimensional advective-dispersive transport in the bedrock fractures and diffusive transport in the bedrock matrix. This article demonstrates how the physical characteristics of such flow systems can be parameterized for use in PHREEQC, it provides a method for minimizing numerical dispersion in PHREEQC simulations, and it compares PHREEQC simulations with results of an analytical solution. The simulations assumed a dual-porosity conceptual model involving advective-reactive-dispersive transport in the mobile zone (bedrock fracture) and diffusive-reactive transport in the immobile zone (bedrock matrix). The results from the PHREEQC dual-porosity transport model that uses a finite-difference approach showed excellent agreement compared with an analytical solution.     

Relevance of Deterministic Structures for Modeling of Transport: The Lauswiesen Case Study

Knowledge of site‐specific contaminant transport processes is an essential requirement for performing various tasks concerning the protection and management of groundwater resources. However, prediction of their behavior is often difficult, especially in heterogeneous aquifers because of the lack of information about flow‐ and transport‐governing subsurface structures and parameters. Hence, stochastic approaches have been developed and frequently used. However, extensive modeling studies on sedimentary structures have shown that consideration of hydrogeological subunits and their distribution can be essential for transport modeling. A case study from the intensely investigated Lauswiesen site is used to demonstrate that more accurate predictions are possible with improved knowledge of deterministic structures. Results of this case study using direct‐push injection logging (DPIL) provide a more reliable characterization of hydraulic conductivity than sieve and flow meter data.     

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.     

Local‐ and field‐scale infiltration into vertically non‐uniform soils with spatially‐variable surface hydraulic conductivities

We studied the problem of local‐ and field‐scale infiltration over a particular class of heterogeneous soils. At the local scale, the soils are described as being vertically non‐uniform, with the saturated hydraulic conductivity continuously decreasing with depth according to a power law function. Analogous to the Green–Ampt model, analytical expressions are first developed for local‐scale infiltration using a sharp front approximation, and model results are compared with numerical solutions of the Richards equation. These results show that saturation does not occur from below in soils with such vertical non‐uniformity, thereby allowing for the use of a sharp front approximation. Because of vertical non‐uniformity, ponding conditions are achieved locally even for rainfall rates less than the surface saturated hydraulic conductivity. Furthermore, infiltration rates asymptotically approach zero at long times. To determine field‐scale infiltration properties, the spatial variability in the surface saturated hydraulic conductivity is represented by a log‐normal random field. Using cumulative infiltration as the independent variable, expressions are developed for the ensemble mean of field‐scale infiltration and the expected time for a given depth of water to infiltrate over the field. Surface horizontal heterogeneity is found to control field‐scale infiltration at small times, whereas local vertical non‐uniformity exerts a strong control at long times. Copyright © 2011 John Wiley & Sons, Ltd.     

Rainfall infiltration‐derived submarine groundwater discharge from multi‐layered aquifer system terminating at the coastline

This article investigates the quantity of submarine groundwater discharge (SGD) from a coastal multi‐layered aquifer system in response to constant rainfall infiltration. The system comprises an unconfined aquifer, a leaky confined aquifer and an aquitard between them and terminates at the coastline. An approximate analytical solution is derived based on the following assumptions: (i) flow is horizontal in the aquifers and vertical in the aquitard, and (ii) flow in the unconfined aquifer is described by nonlinear Boussinesq equation. The analytical solution is compared with numerical solutions of the strictly two‐dimensional nonlinear model to validate the model assumptions used for the analytical solution. The SGD from the leaky confined aquifer increases with the inland rainfall infiltration recharge and the specific leakage of aquitard. The maximum SGD ranges from 1·87 to 10·37 m³ per day per meter of shoreline when rainfall infiltration ranges from 18·2 to 182 mm/year and the specific leakage of aquitard varies from 10^?9 to 10^?1 l/day. Copyright © 2011 John Wiley & Sons, Ltd.     

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.     

Application of an integrated surface water‐groundwater model to multi‐aquifers modeling in Choushui River alluvial fan,Taiwan

This research proposes a combination of SWAT and MODFLOW, MD‐SWAT‐MODFLOW, to address the multi‐aquifers condition in Choushui River alluvial fan, Taiwan. The natural recharge and unidentified pumping/recharge are separately estimated. The model identifies the monthly pumping/recharge rates in multi‐aquifers so that the daily streamflow can be simulated correctly. A multi‐aquifers condition means a subsurface formation composed of at least the unconfined aquifer, the confined aquifer, and an in‐between aquitard. In such a case, the variation of groundwater level is related to pumping/recharge activities in vertically adjacent aquifer and the river‐aquifer interaction. Both factors in turn affect the streamflow performance. Results show that MD‐SWAT‐MODFLOW performs better than SWAT alone in terms of simulated streamflow, especially during low flow period, when pumping/recharge rates are properly estimated. A sensitivity analysis of individual parameter suggests that the vertical leakance may be the most sensitive among all investigated MODFLOW parameters in terms of the estimated pumping/recharge among aquifers, and the Latin‐Hypercube‐One‐factor‐At‐a‐Time sensitivity analysis indicates that the hydraulic conductivity of channel is the most sensitive to the model performance. It also points out the necessity to simultaneously estimate pumping/recharge rates in multi‐aquifers. The estimated net pumping rate can be treated as a lower bound of the actual local pumping rate. As a whole, the model provides the spatio‐temporal groundwater use, which gives the authorities insights to manage groundwater resources. Copyright © 2012 John Wiley & Sons, Ltd.     

Stage‐dependent transient storage of phosphorus in alluvial floodplains

Models for contaminant transport in streams commonly idealize transient storage as a well mixed but immobile system. These transient storage models capture rapid (near‐stream) hyporheic storage and transport, but do not account for large‐scale, stage‐dependent interaction with the alluvial aquifer. The objective of this research was to document transient storage of phosphorus (P) in coarse gravel alluvium potentially influenced by large‐scale, stage‐dependent preferential flow pathways (PFPs). Long‐term monitoring was performed at floodplain sites adjacent to the Barren Fork Creek and Honey Creek in northeastern Oklahoma. Based on results from subsurface electrical resistivity mapping which was correlated to hydraulic conductivity data, observation wells were installed both in higher hydraulic conductivity and lower hydraulic conductivity subsoils. Water levels in the wells were monitored over time, and water samples were obtained from the observation wells and the stream to document P concentrations at multiple times during high flow events. Contour plots indicating direction of flow were developed using water table elevation data. Contour plots of total P concentrations showed the alluvial aquifer acting as a transient storage zone, with P‐laden stream water heterogeneously entering the aquifer during the passage of a storm pulse, and subsequently re‐entering the stream during baseflow conditions. Some groundwater in the alluvial floodplains had total P concentrations that mirrored the streams' total P concentrations. A detailed analysis of P forms indicated that particulate P (i.e. P attached to particulates greater than 0·45 µm) was a significant portion of the P transport. This research suggests the need for more controlled studies on stage‐dependent transient storage in alluvial systems. Copyright © 2011 John Wiley & Sons, Ltd.