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.     

Two-dimensional power series solution for non-axisymmetrical transport in a radially convergent tracer test with scale-dependent dispersion

It has been known for many years that dispersivity increases with solute travel distance in a subsurface environment. The increase of dispersivity with solute travel distance results from the significant variation of hydraulic properties of heterogeneous media and was identified in the literature as scale-dependent dispersion. This study presents an analytical solution for describing two-dimensional non-axisymmetrical solute transport in a radially convergent flow tracer test with scale-dependent dispersion. The power series technique coupling with the Laplace and finite Fourier cosine transform has been applied to yield the analytical solution to the two-dimensional, scale-dependent advection–dispersion equation in cylindrical coordinates with variable-dependent coefficients. Comparison between the breakthrough curves of the power series solution and the numerical solutions shows excellent agreement at different observation points and for various ranges of scale-related transport parameters of interest. The developed power series solution facilitates fast prediction of the breakthrough curves at any observation point.     

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.     

Composite analytical solutions for a soil vapour extraction system

Soil vapour extraction (SVE) is a common remediation technique for cleaning up unsaturated soils contaminated by volatile organic compounds (VOCs). Analytical solutions, which result from simple mathematical models, can allow the fast approximation of the time‐dependent effluent concentration and the gaining of insight into the processes that take place during soil remediation. Deriving the analytical solutions to advection–dispersion equations that simultaneously take into account the mechanical dispersion and molecular diffusion is very difficult because of the variable dependence of governing equations' coefficients. In this study, we first present two simplified analytical solutions that only consider mechanical dispersion or molecular diffusion. The two developed analytical solutions are compared with the numerical solution that simultaneously considers both mechanical dispersion and molecular diffusion to examine the applicability of the two simplified analytical solutions and distinguishes the individual contribution of the mechanical dispersion and molecular diffusion to total VOCs transport in an SVE system. Results show that dispersion plays an important role during SVE decontamination and neither the diffusion‐dominated solution nor the dispersion‐dominated solution can agree well with the numerical solution when both mechanical dispersion and molecular diffusion have significant contributions to the total VOCs transport flux. A composite analytical solution that linearly couples the diffusion‐ and dispersion‐dominated analytical solutions, which is proposed herein to eliminate the discrepancy between the analytical solutions and the numerical solution. Results indicate that the proposed composite analytical solution agrees well with the numerical solution and is an effective tool for quickly and accurately evaluating the time‐dependent effluent concentration for parameters of the different ranges of interest in an SVE remedial system. Copyright © 2006 John Wiley & Sons, Ltd.     

A quasi three-dimensional model for flow and transport in unsaturated and saturated zones: 1. Implementation of the quasi two-dimensional case

A quasi three-dimensional (QUASI 3-D) model is presented for simulating the subsurface water flow and solute transport in the unsaturated and in the saturated zones of soil. The model is based on the assumptions of vertical flow in the unsaturated zone and essentially horizontal groundwater flow. The 1-D Richards equation for the unsaturated zone is coupled at the phreatic surface with the 2-D flow equation for the saturated zone. The latter was obtained by averaging 3-D flow equation in the saturated zone over the aquifer thickness. Unlike the Boussinesq equation for a leaky-phreatic aquifer, the developed model does not contain a storage term with specific yield and a source term for natural replenishment. Instead it includes a water flux term at the phreatic surface through which the Richards equation is linked with the groundwater flow equation. The vertical water flux in the saturated zone is evaluated on the basis of the fluid mass balance equation while the horizontal fluxes, in that equation, are prescribed by Darcy law. A 3-D transport equation is used to simulate the solute migration. A numerical algorithm to solve the problem for the general quasi 3-D case was developed. The developed methodology was exemplified for the quasi 2-D cross-sectional case (QUASI2D). Simulations for three synthetic problems demonstrate good agreement between the results obtained by QUASI2D and two fully 2-D flow and transport codes (SUTRA and 2DSOIL). Yet, simulations with the QUASI2D code were several times faster than those by the SUTRA and the 2DSOIL codes.     

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.     

Analytical power series solutions to the two-dimensional advection–dispersion equation with distance-dependent dispersivities

As is frequently cited, dispersivity increases with solute travel distance in the subsurface. This behaviour has been attributed to the inherent spatial variation of the pore water velocity in geological porous media. Analytically solving the advection–dispersion equation with distance-dependent dispersivity is extremely difficult because the governing equation coefficients are dependent upon the distance variable. This study presents an analytical technique to solve a two-dimensional (2D) advection–dispersion equation with linear distance-dependent longitudinal and transverse dispersivities for describing solute transport in a uniform flow field. The analytical approach is developed by applying the extended power series method coupled with the Laplace and finite Fourier cosine transforms. The developed solution is then compared to the corresponding numerical solution to assess its accuracy and robustness. The results demonstrate that the breakthrough curves at different spatial locations obtained from the power series solution show good agreement with those obtained from the numerical solution. However, owing to the limited numerical operation for large values of the power series functions, the developed analytical solution can only be numerically evaluated when the values of longitudinal dispersivity/distance ratio e_L exceed 0·075. Moreover, breakthrough curves obtained from the distance-dependent solution are compared with those from the constant dispersivity solution to investigate the relationship between the transport parameters. Our numerical experiments demonstrate that a previously derived relationship is invalid for large e_L values. The analytical power series solution derived in this study is efficient and can be a useful tool for future studies in the field of 2D and distance-dependent dispersive transport. Copyright © 2008 John Wiley & Sons, Ltd.     

Upstream Dispersion in Solute Transport Models: A Simple Evaluation and Reduction Methodology

This article outlines analytical solutions to quantify the length scale associated with “upstream dispersion,” the artificial movement of solutes in the opposite direction to groundwater flow, in solute transport models. Upstream dispersion is an unwanted artifact in common applications of the advection-dispersion equation (ADE) in problems involving groundwater flow in the direction of increasing solute concentrations. Simple formulae for estimating the one-dimensional distance of upstream dispersion are provided. These show that under idealized conditions (i.e., steady-state flow and transport, and a homogeneous aquifer), upstream dispersion may be a function of only longitudinal dispersivity. The scale of upstream dispersion in a selection of previously presented situations is approximated to highlight the utility of the presented formulae and the relevance of this ADE anomaly in common transport problems. Additionally, the analytical solution is applied in a hypothetical scenario to guide the modification of dispersion parameters to minimize upstream dispersion.     

Study of forward–backward solute dispersion profiles in a semi-infinite groundwater system

ABSTRACT

Forward–backward solute dispersion with an intermediate point source in one-dimensional semi-infinite homogeneous porous media is studied in this paper. Solute transport under sorption conditions, first-order decay and zero-order production terms are included. The first type of boundary condition is taken as a constant point source at an intermediate point from where forward and backward solute dispersion is examined. The Laplace transform method is adopted to solve the governing equation analytically. All the analytical results are obtained in graphical form to investigate the forward–backward solute transport in porous media for various hydrological input data. The graphical nature of the analytical solution is compared with numerical data taken from existing literature and similar results are obtained. Also, numerical solution of the governing equation is obtained by the Crank-Nicolson finite difference scheme and validated with the analytical solution, which demonstrates good agreement between them. Accuracy of the solution is also observed by using RMSE.     

Underdamped slug tests with unsaturated‐saturated flows by considering effects of wellbore skins

An analytical solution is presented for the slug tests conducted in a partially penetrating well in an unconfined aquifer affected from above by an unsaturated zone. The solution considers the effects of wellbore skin and oscillatory responses on underdamped slug tests. The flow in the saturated zone is described by a two‐dimensional, axially symmetric governing equation, and the flow in the unsaturated zone above the water table by a linearized one‐dimensional Richards' equation. The unsaturated medium properties are represented by the exponential constitutive relationships. A Laplace domain solution is derived using the Laplace and finite Fourier transform and the solution in the real‐time domain is evaluated using the numerical inverse Laplace transform method. The solution derived in this study is more general and reduces to the most commonly used solutions for slug tests in their specified conditions. It is found that the unsaturated flow has a significant impact on the slug test conducted in an unconfined aquifer. The impact of unsaturated flow on such a slug test is enhanced with a larger anisotropy ratio, a shorter well screen length, a shorter distance between the well screen and the water table, or a larger well screen radius. The impact of unsaturated flow on slug tests decreases as the degree of penetration (the length of well screen) increases. For a fixed well screen length, the impact of unsaturated flow on slug tests decreases as the distance between the centre of screen and the water table increases. A large dimensionless well screen radius (>0.01) leads to significant effects of unsaturated flow on slug tests. The unsaturated flow reduces the oscillatory responses to underdamped slug tests. The unsaturated zone has significant impact on slug test under high‐permeability wellbore skin.     

Water and solute movement in a coarse-textured water-repellent field soil

Unstable water flow in water-repellent unsaturated soils can significantly affect the processes of infiltration and soil water redistribution. A field experiment was carried out to study the effect of water-repellency on water and bromide movement in a coarse-textured soil in the southwestern part of The Netherlands. The field data were analyzed using a relatively simple numerical model based on the standard Richards' equation for unsaturated water flow and the Fickian-based convection-dispersion equation for solute transport. Water-repellency was accounted for by multiplying the water content and the unsaturated hydraulic conductivity of the soil with F, a factor equal to the volumetric fraction of soil occupied by preferential flow paths resulting from the unstable flow process. The good comparison of simulated and measured bromide concentrations suggests that the model provides a viable method for simulating unstable water flow in water-repellent soils.     

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.     

Eulerian spatial moments for solute transport in three-dimensional heterogeneous,dual-permeability media

A Eulerian analytical method is developed for nonreactive solute transport in heterogeneous, dual-permeability media where the hydraulic conductivities in fracture and matrix domains are both assumed to be stochastic processes. The analytical solution for the mean concentration is given explicitly in Fourier and Laplace transforms. Instead of using the fast fourier transform method to numerically invert the solution to real space (Hu et al., 2002), we apply the general relationship between spatial moments and concentration (Naff, 1990; Hu et al., 1997) to obtain the analytical solutions for the spatial moments up to the second for a pulse input of the solute. Owing to its accuracy and efficiency, the analytical method can be used to check the semi-analytical and Monte Carlo numerical methods before they are applied to more complicated studies. The analytical method can be also used during screening studies to identify the most significant transport parameters for further analysis. In this study, the analytical results have been compared with those obtained from the semi-analytical method (Hu et al., 2002) and the comparison shows that the semi-analytical method is robust. It is clearly shown from the analytical solution that the three factors, local dispersion, conductivity variation in each domain and velocity convection flow difference in the two domains, play different roles on the solute plume spreading in longitudinal and transverse directions. The calculation results also indicate that when the log-conductivity variance in matrix is 10 times less than its counterpart in fractures, it will hardly influence the solute transport, whether the conductivity field is matrix is treated as a homogeneous or random field.     

Analytical Solution of Advective Mixing in a Conduit

The permeable conduit wall in a karst aquifer allows for water and solute to be exchanged between conduits and the limestone matrix. Contaminant sequestered in the limestone matrix is flushed into conduits following flood events. The contaminant released from the permeable wall will then mix with conduit water and will be transported downgradient in the conduit. A one-dimensional advection-dispersion equation is presented to describe this mixing-transport incorporating water flow and solute flux through the conduit wall. An analytical solution ignoring conduit dispersion is derived using the method of characteristics. Scale analysis is performed to provide a general guideline to estimate when conduit dispersion can be neglected. The solution also can be used to compute the distribution of solute in the matrix before flushing.     

On the application of the boundary layer approximation for the simulation of density stratified flows in aquifers

Stratification of the density in groundwater flow stems from the contact between water which contains minerals in low concentration with water containing a high concentration of minerals. The flow in such a flow field should be simulated by solving simultaneously the equations of continuity, motion and solute transport, because solute concentration affects the dynamics of the flow. Such an approach is generally associated with complicated calculations and numerical schemes subject to problems of convergence and stability, as the basic equations are highly nonlinear.This study applies the phenomenological boundary layer approximation, and suggests a reference to three different zones in the flow field: (a) fresh water zone, (b) transition zone, and (c) mineralized water zone. In zones (a) and (c) it is assumed that the potential flow theory can be applied. In zone (b) the flow is nonpotential but the basic similarity conditions typical to boundary layers exist.The approach suggested in this study simplifies the mathematical models that should be used for the flow field simulation. This approach is especially attractive in cases where the Dupuit approximation is applicable. In such cases very often analytical solutions can be obtained for unidirectional flows. In cases that are too complicated for representation by analytical solutions, the method can be used for the creation of simplified numerical schemes.Various examples in this study demonstrate the application of the method for various field problems associated with steady state as well as unsteady state conditions.The simplicity of the method makes it useful for variety of problems. It can be used even by small institutions and small consulting firms, who have usually access to minicomputers and microprocessors.     

Analysis of solute transport with a hyperbolic scale-dependent dispersion model

An empirical hyperbolic scale-dependent dispersion model, which predicts a linear growth of dispersivity close to the origin and the attainment of an asymptotic dispersivity at large distances, is presented for deterministic modelling of field-scale solute transport and the analysis of solute transport experiments. A simple relationship is derived between local dispersivity, which is used in numerical simulations of solute transport, and effective dispersivity, which is estimated from the analysis of tracer breakthrough curves. The scale-dependent dispersion model is used to interpret a field tracer experiment by nonlinear least-squares inversion of a numerical solution for unsaturated transport. Simultaneous inversion of concentration-time data from several sampling locations indicates a linear growth of the dispersion process over the scale of the experiment. These findings are consistent with the results of an earlier analysis based on the use of a constant dispersion coefficient model at each of the sampling depths.     

Macroscopic equations for vapor transport in a multi-layered unsaturated zone

Using the method of homogenization, we present a systematic derivation of the macroscopic equations for air flow and chemical vapor transport in an unsaturated zone with a periodic structure of heterogeneity. The effective specific discharge and hydrodynamic dispersion coefficient are expressible in terms of some cell functions, whose analytical solutions are sought for the simple case of alternate stacking of two strictly plane layers of different properties. For this kind of bi-layered composite, the effects of convection velocity and layer property contrasts on the longitudinal and transverse components of the hydrodynamic dispersion coefficient are investigated.     

A spreadsheet program for two-well tracer test data analysis

Two-well tracer tests are often conducted to investigate subsurface solute transport in the field. Analyzing breakthrough curves in extraction and monitoring wells using numerical methods is nontrivial due to highly nonuniform flow conditions. We extended approximate analytical solutions for the advection-dispersion equation for an injection-extraction well doublet in a homogeneous confined aquifer under steady-state flow conditions for equal injection and extraction rates with no transverse dispersion and negligible ambient flow, and implemented the solutions in Microsoft Excel using Visual Basic for Application (VBA). Functions were implemented to calculate concentrations in extraction and monitoring wells at any location due to a step or pulse injection. Type curves for a step injection were compared with those calculated by numerically integrating the solution for a pulse injection. The results from the two approaches are similar when the dispersivity is small. As the dispersivity increases, the latter was found to be more accurate but requires more computing time. The code was verified by comparing the results with published-type curves and applied to analyze data from the literature. The method can be used as a first approximation for two-well tracer test design and data analysis, and to check accuracy of numerical solutions. The code and example files are publicly available.     

Analytical solutions for transport of decaying solutes in rivers with transient storage

Analytical solutions are presented for solute transport in rivers including the effects of transient storage and first order decay. The solute transport model considers an advection–dispersion equation for transport in the main channel linked to a first order mass exchange between the main channel and the transient storage zones. In case of a conservative tracer, it is shown that different analytical solutions presented in the literature are mathematically identical. For non-conservative solutes, first order decay reactions are considered with different reaction rate coefficients in the main river channel and in the dead zones. New analytical solutions are presented for different boundary conditions, i.e. instantaneous injection in an infinite river reach, and variable concentration time series input in a semi-infinite river reach. The correctness and accuracy of the analytical solutions is verified by comparison with the OTIS numerical model. The results of analytical and numerical approaches compare favourably and small differences can be attributed to the influence of boundary conditions. It is concluded that the presented analytical solutions for solute transport in rivers with transient storage and solute decay are accurate and correct, and can be usefully applied for analyses of tracer experiments and transport characteristics in rivers with mass exchange in dead zones.     

Reactive transport in unsaturated soil: Comprehensive modelling of the dynamic spatial and temporal mass balance of water and chemical components

By implementing the moisture-based form of Richards’ equation into the geochemical modelling framework PHREEQC, a generic tool for the simulation of one-dimensional flow and solute transport in the vadose zone undergoing complex geochemical reactions was developed. A second-order, cell-centred, explicit finite difference scheme was employed for the numerical solution of the partial differential equations of flow and transport. In this scheme, the charge-balanced soil solution is treated as an assembly of elements, where changes in water and solute contents result from fluxes of elements across cell boundaries. Therefore, water flow is considered in terms of oxygen and hydrogen transport.