Analytical models of contaminant transport in coastal aquifers

The Henry formulation, which couples subsurface flow and salt transport via a variable-density flow formulation, can be used to evaluate the extent of sea water intrusion into coastal aquifers. The coupling gives rise to nontrivial flow patterns that are very different from those observed in inland aquifers. We investigate the influence of these flow patterns on the transport of conservative contaminants in a coastal aquifer. The flow is characterized by two dimensionless parameters: the Péclet number, which compares the relative effects of advective and dispersive transport mechanisms, and a coupling parameter, which describes the importance of the salt water boundary on the flow. We focus our attention on two regimes – low and intermediate Péclet number flows. Two transport scenarios are solved analytically by means of a perturbation analysis. The first, a natural attenuation scenario, describes the flushing of a contaminant from a coastal aquifer by clean fresh water, while the second, a contaminant spill scenario, considers an isolated point source.     

Gaussian plume modeling of contaminant transport

A technique for modeling contaminant transport based on Markov process theory is developed. Transport is quantified by summing the first two moments of independent random displacements and applying the central limit theorem (CLT) to obtain solute distributions of a Gaussian nature. For non-uniform flow fields the CLT is applied in a streamfunction/equi-travel time space and transforms are used to give concentrations in Cartesian coordinates. Simulations in uniform, radially converging and circular flow fields show the method to be two to three orders of magnitude faster than modeling with the advection-dispersion equation, using a control volume technique.     

Accuracy of numerical simulations of contaminant transport in heterogeneous aquifers: A comparative study

This work deals with a comparison of different numerical schemes for the simulation of contaminant transport in heterogeneous porous media. The numerical methods under consideration are Galerkin finite element (GFE), finite volume (FV), and mixed hybrid finite element (MHFE). Concerning the GFE we use linear and quadratic finite elements with and without upwind stabilization. Besides the classical MHFE a new and an upwind scheme are tested. We consider higher order finite volume schemes as well as two time discretization methods: backward Euler (BE) and the second order backward differentiation formula BDF (2). It is well known that numerical (or artificial) diffusion may cause large errors. Moreover, when the Péclet number is large, a numerical code without some stabilising techniques produces oscillating solutions. Upwind schemes increase the stability but show more numerical diffusion. In this paper we quantify the numerical diffusion for the different discretization schemes and its dependency on the Péclet number. We consider an academic example and a realistic simulation of solute transport in heterogeneous aquifer. In the latter case, the stochastic estimates used as reference were obtained with global random walk (GRW) simulations, free of numerical diffusion. The results presented can be used by researchers to test their numerical schemes and stabilization techniques for simulation of contaminant transport in groundwater.     

Two-dimensional modeling of contaminant transport in porous media in the presence of colloids

It has long been known that colloids can facilitate the transport of contaminants in groundwater systems by reducing the effective retardation factor. A significant effort has been devoted to study colloid-facilitated contaminant transport during the past decade. Many of the previous studies were restricted to one-dimensional analyses and comparisons with finite-column experiments. In this work, a two-dimensional numerical model is developed and used to study the different interactions between colloids, contaminants, and porous media under homogeneous conditions. The numerical formulation of the model is based on discretizing mass balance equations and reaction equations using finite differences having a third-order, total variance-diminishing scheme for the advection terms. This scheme significantly reduces numerical dispersion and leads to greater accuracy compared to the standard central-differencing scheme. The model is tested against analytical solutions under simplified conditions as well as against experimental data, and the results are favorable. The model is used to investigate the impact of the various reaction rates and parameter values on the movement of contaminant plumes in two dimensions. The model is also used to investigate the hypothesis that colloids may increase the effective retardation factor of contaminant plumes. The analysis shows that assuming kinetic mass exchange between contaminant and colloids with constant reaction rate coefficients that are not related to the concentrations may lead to inaccurate results. These inaccurate results are exemplified in the finding that under the kinetic assumption the ratio of the initial concentration of colloids to the initial concentration of contaminant does not affect the amount of facilitation or retardation that occurs in the system. It is also found that colloids can increase the effective retardation factor for the contaminant under certain combinations of reaction rates and distribution coefficients. A quantitative empirical expression to identify whether colloids retard or facilitate the contaminant movement is presented.     

Finite difference modeling of contaminant transport using analytic element flow solutions

The two-dimensional implementation of the analytic element method (AEM) is commonly used to simulate steady-state saturated groundwater flow phenomena at regional and local scales. However, unlike alternative groundwater flow simulation methods, AEM results are not ordinarily used as the basis for simulation of reactive solute transport. The use of AEM-simulated flow fields is impeded by the discrepancy between a continuous representation of flow and a typically discrete representation of transport, and requires translation of the flow solution to a discrete analog. This paper presents a variety of methods for analytically calculating conservative discrete water fluxes and integrated components of the dispersion tensor across cell interfaces. An Eulerian finite difference method based on these AEM-derived parameters is implemented for use in simulation of 2D (vertically averaged) solute transport. This implementation is first benchmarked against existing methods that use standard finite difference flow solutions, then used to investigate the effects of an inaccurate discrete water balance. It is shown that improper translation of AEM fluxes leads to significant water balance errors and inaccurate simulation of contaminant transport.     

Eulerian-Lagrangian method for solving transport in aquifers

A Eulerian-Langrangian scheme is used to reformulate the equation of solute transport with ground water in saturated soils. The governing equation is decomposed into advection along characteristic path lines and propagation of the residue at a fixed grid.The method was employed to simulate transport of a conservative pollutant in a hypothetical aquifer, subject to the equivalence of real conditions. Implementation was based on data involving parameters of a heterogeneous aquifer, heavy flux stresses of densed pumpage/recharge wells, precipitation and seasonally changing flow regimes. Simulation, with coarse grid and high Peclet numbers yielded minute mass balance errors.     

Monte Carlo evaluation of microbial-mediated contaminant reactions in heterogeneous aquifers

Monte Carlo simulations are conducted to evaluate microbial-mediated contaminant reactions in an aquifer comprised of spatially variable microbial biomass concentrations, aquifer hydraulic conductivities, and initial electron donor/acceptor concentrations. A finite element simulation model is used that incorporates advection, dispersion, and Monod kinetic expressions to describe biological processes. Comparisons between Monte Carlo simulations of heterogeneous systems and simulations using homogeneous formulation of the same two-dimensional transport problem are presented. For the assumed set of parameters, physical aquifer heterogeneity is found to have a minor effect on the mass of contaminant biodegraded/transformed when compared to a homogeneous system; however, it noticeably changes the dispersion, skewness, and peakness of contaminant concentration distributions. Similarly, for low microbial growth rate, given favorable microbial growth characteristics, biological heterogeneity has minor effect on the mass of contaminant biodegraded/transformed when compared to a homogeneous system. On the other hand, when higher effective growth rates are assumed, biological heterogeneity and spatial heterogeneities in essential electron donor/acceptors reduce the efficiency of biotic contaminant reactions; consequently, model simulations derived from heterogeneous biomass distributions predict remediation time scales that are longer than those simulated for homogeneous systems. When correlations between physical aquifer and biological heterogeneities are considered, the assumed correlation affects predicted mean and variance of contaminant concentration and biomass distributions. For example, an assumed negative correlation between hydraulic conductivity and the initial biomass distribution produces a plume where less efficient biotic contaminant reactions occur at the leading edge of the plume; this is consistent with less degradation/transformation occurring over regions of higher groundwater velocities. However, the presence and absence of these correlations do not appear to affect the efficiency of microbial-mediated contaminant attenuation.     

Mathematical modeling and practical verification of groundwater and contaminant transport in a chosen natural aquifer

The paper addresses the 2D mathematical equation of conservative contaminant transport in an aquifer for chosen contaminants. The contaminants (chlorides and sulfates) are subject to instantaneous reversible part of sorption process. The term of instantaneous reversible sorption in the presented equation has been described by the non-linear Freundlich adsorption isotherm, widely applied in practice in relation to static processes (for local equilibrium). The numerical solution (using the finite difference method) has been based on the previously calculated values of longitudinal and transverse dispersion coefficients and the non-linear adsorption parameters for the chosen contaminants. Based on this model, the values of chloride and sulfate concentration isolines have been calculated and compared with the measured maximal concentrations in the chosen natural aquifer (installed piezometers). Additionally, the values of chloride concentrations have been calculated taking into account the influence of radioactive decay term, using the numerical value of the firstorder decay rate constant for an adopted theoretical radionuclide.     

Spatial moments for colloid-enhanced radionuclide transport in heterogeneous aquifers

We consider colloid facilitated radionuclide transport by steady groundwater flow in a heterogeneous porous formation. Radionuclide binding on colloids and soil-matrix is assumed to be kinetically/equilibrium controlled. All reactive parameters are regarded as uniform, whereas the hydraulic log-conductivity is modelled as a stationary random space function (RSF). Colloid-enhanced radionuclide transport is studied by means of spatial moments pertaining to both the dissolved and colloid-bounded concentration. The general expressions of spatial moments for a colloid-bounded plume are presented for the first time, and are discussed in order to show the combined impact of sorption processes as well as aquifer heterogeneity upon the plume migration. For the general case, spatial moments are defined by the aid of two characteristic reaction functions which cannot be expressed analytically. By adopting the approximation for the longitudinal fluid trajectory covariance valid for a flow parallel to the formation bedding suggested by Dagan and Cvetkovic [Dagan G, Cvetkovic V. Spatial Moments of Kinetically Sorbing Plume in a Heterogeneous Aquifers. Water Resour Res 1993;29:4053], we obtain closed form solutions.     

Laplace transform solutions for solute transport in fissured aquifers

The main processes affecting the migration of a solute in a fissured aquifer will be advection and dispersion in the fissures, diffusion into the porous matrix; and adsorption. This paper considers solute transport in an idealized fissured aquifer consisting of slabs of saturated rock-matrix separated by equally spaced, planar fissures. The solution of the transport equations is developed as far as Laplace transforms of the solute concentrations in the fissure and matrix water. Numerical inversion of the transforms is used to investigate characteristic behaviour of the model for a number of special cases.     

A Boltzmann-based mesoscopic model for contaminant transport in flow systems

The objective of this paper is to demonstrate the formulation of a numerical model for mass transport based on the Bhatnagar–Gross–Krook (BGK) Boltzmann equation. To this end, the classical chemical transport equation is derived as the zeroth moment of the BGK Boltzmann differential equation. The relationship between the mass transport equation and the BGK Boltzmann equation allows an alternative approach to numerical modeling of mass transport, wherein mass fluxes are formulated indirectly from the zeroth moment of a difference model for the BGK Boltzmann equation rather than directly from the transport equation. In particular, a second-order numerical solution for the transport equation based on the discrete BGK Boltzmann equation is developed. The numerical discretization of the first-order BGK Boltzmann differential equation is straightforward and leads to diffusion effects being accounted for algebraically rather than through a second-order Fickian term. The resultant model satisfies the entropy condition, thus preventing the emergence of non-physically realizable solutions including oscillations in the vicinity of the front. Integration of the BGK Boltzmann difference equation into the particle velocity space provides the mass fluxes from the control volume and thus the difference equation for mass concentration. The difference model is a local approximation and thus may be easily included in a parallel model or in accounting for complex geometry. Numerical tests for a range of advection–diffusion transport problems, including one- and two-dimensional pure advection transport and advection–diffusion transport show the accuracy of the proposed model in comparison to analytical solutions and solutions obtained by other schemes.     

Influence of a coarse interlayer on seawater intrusion and contaminant migration in coastal aquifers

Vertical 2D slice laboratory experiments were carried out in homogenous and layered sand tanks to elucidate the effects of a highly permeable (coarse‐grained sand) interlayer on seawater intrusion and transport of contaminants to a coastal sea. Tidal fluctuations produced oscillations in the seawater–freshwater transition zone, fluctuations of the contaminant infiltration rate and a zigzag contaminant plume outline. The seawater wedge became discontinuous at the (vertical) edges of the interlayer because of increased lateral movement of the seawater–freshwater interface within the interlayer. The contaminant plume formed a tail within the interlayer depending on the tidal stage, and similar to the wedge, its movement was accentuated. A simple analytical model that neglected vertical flow reliably predicted steady‐state seawater intrusion into the coastal aquifer. Numerical modeling was used to gain insight into the groundwater hydrodynamics and contaminant migration. The numerical results confirmed the experimental findings, i.e. that a highly permeable interlayer can provide a rapid transit path for contaminants to reach the seaward boundary and that the interlayer amplifies the effects of tidal fluctuations, resulting in wider transition zones for the seawater wedge and contaminant plume. Numerical simulations further showed that, with increasing interlayer hydraulic conductivity, the maximum seawater intrusion distance inside the interlayer increases approximately linearly. For the fixed‐head contaminant injection condition used, the model showed that contaminant infiltration increases approximately logarithmically with increasing interlayer hydraulic conductivity (other factors held fixed). Copyright © 2013 John Wiley & Sons, Ltd.     

Positive solution of two-dimensional solute transport in heterogeneous aquifers

The transport of contaminants in aquifers is usually represented by a convection-dispersion equation. There are several well-known problems of oscillation and artificial dispersion that affect the numerical solution of this equation. For example, several studies have shown that standard treatment of the cross-dispersion terms always leads to a negative concentration. It is also well known that the numerical solution of the convective term is affected by spurious oscillations or substantial numerical dispersion. These difficulties are especially significant for solute transport in nonuniform flow in heterogeneous aquifers. For the case of coupled reactive-transport models, even small negative concentration values can become amplified through nonlinear reaction source/sink terms and thus result in physically erroneous and unstable results. This paper includes a brief discussion about how nonpositive concentrations arise from numerical solution of the convection and cross-dispersion terms. We demonstrate the effectiveness of directional splitting with one-dimensional flux limiters for the convection term. Also, a new numerical scheme for the dispersion term that preserves positivity is presented. The results of the proposed convection scheme and the solution given by the new method to compute dispersion are compared with standard numerical methods as used in MT3DMS.     

Scale effect and calibration of contaminant transport models

The influence on solute transport of the small-scale spatial variation of aquifer hydraulic conductivity (K) was analyzed by comparing results from fine-grid (2 m by 2 m) simulations of a synthetic heterogeneous aquifer to those from coarse-grid (8 m by 4 m) simulations of an equivalent homogeneous aquifer. Realizations of the K field of the heterogeneous aquifer were generated, using the Monte Carlo approach, from a lognormal distribution with mean log K of 2 (K in m/d) and three levels of log K variance of 0.1, 0.5, and 1.0. Numerical simulation results show that the average standard deviation of point concentrations increased from 1.21 to 5.78 when the value of log K variance was increased from 0.1 to 1.0. The average discrepancy between modeled concentrations (obtained from a coarse-grid deterministic numerical simulation) and the actual mean point concentrations (obtained from fine-grid Monte Carlo numerical simulations) increased from 0.91 to 4.23 with the increase in log K variance. The results from this study illustrate the uncertainty in predictions from contaminant transport models due to their inability to simulate the effects of heterogeneities at scales smaller than the model grid.     

Stochastic modelling of groundwater flow and solute transport in aquifers

This paper presents an introductory overview of recently developed stochastic theories for tackling spatial variability problems in predicting groundwater flow and solute transport. Advantages and limitations of the theories are discussed. Lastly, strategies based on the stochastic approaches to predict solute transport in aquifers are recommended.     

Probabilistic risk assessment of contaminant transport in groundwater and vapour intrusion following remediation of a contaminant source

Community-scale simulations were performed to investigate the risk to groundwater and indoor air receptors downgradient of a contaminated site following the remediation of a long-term source. Six suites of Monte Carlo simulations were performed using a numerical model that accounted for groundwater flow, reactive solute transport, soil gas flow, and vapour intrusion in buildings. The model was applied to a three-dimensional, community-scale (250 m × 1000 m × 14 m) domain containing heterogeneous, spatially correlated distributions of the hydraulic conductivity, fraction of organic carbon, and biodegradation rate constant, which were varied between realizations. Analysis considered results from both individual realizations as well as the suite of Monte Carlo simulations expressed through several novel, integrated parameters, such as the probability of exceeding a regulatory standard in either groundwater or indoor air. Results showed that exceedance probabilities varied considerably with the consideration of biodegradation in the saturated zone, and were less sensitive to changes in the variance of hydraulic conductivity or the incorporation of heterogeneous distributions of organic carbon at this spatial scale. A sharp gradient in exceedance probability existed at the lateral edges of the plumes due to variability in lateral dispersion, which defined a narrow region of exceedance uncertainty. Differences in exceedance probability between realizations (i.e., due to heterogeneity uncertainty) were similar to differences attributed to changes in the variance of hydraulic conductivity or fraction of organic carbon. Simulated clean-up times, defined by reaching an acceptable exceedance probability, were found to be on the order of decades to centuries in these community-scale domains. Results also showed that the choice of the acceptable exceedance probability level (e.g., 1 vs. 5 %) would likely affect clean up times on the order of decades. Moreover, in the scenarios examined here, the risk of exceeding indoor air standards was greater than that of exceeding groundwater standards at all times and places. Overall, simulations of coupled transport processes combined with novel spatial and temporal quantification metrics for Monte Carlo analyses, provide practical tools for assessing risk in wider communities when considering site remediation.     

Numerical simulations of transport of non-ergodic solute plumes in heterogeneous aquifers

Transport of non-ergodic solute plumes by steady-state groundwater flow with a uniform mean velocity, μ, were simulated with Monte Carlo approach in a two-dimensional heterogeneous and statistically isotropic aquifer whose transmissivity, T, is log-normally distributed with an exponential covariance. The ensemble averages of the second spatial moments of the plume about its center of mass, <S _{i i} (t)>, and the plume centroid covariance, R _{i i} (t) (i=1,2), were simulated for the variance of Y=log T, σ _Y ²=0.1, 0.5 and 1.0 and line sources normal or parallel to μ of three dimensionless lengths, 1, 5, and 10. For σ _Y ²=0.1, all simulated <S _{i i} (t)>−S _{i i} (0) and R _{i i} (t) agree well with the first-order theoretical values, where S _{i i} (0) are the initial values of S _{i i} (t). For σ _Y ²=0.5 and 1.0 and the line sources normal to μ, the simulated longitudinal moments, <S ₁₁(t)>−S ₁₁(0) and R ₁₁(t), agree well with the first-order theoretical results but the simulated transverse moments <S ₂₂(t)>−S ₂₂(0) and R ₂₂(t) are significantly larger than the first-order values. For the same two larger values of σ _Y ² but the line sources parallel to μ, the simulated <S ₁₁(t)>−S ₁₁(0) are larger than but the simulated R ₁₁ are smaller than the first-order values, and both simulated <S ₂₂(t)>−S ₂₂(0) and R ₂₂(t) stay larger than the first-order values. For a fixed value of σ _Y ², the summations of <S _{i i} (t)>−S _{i i} (0) and R _{i i} , i.e., X _{i i} (i=1,2), remain almost the same no matter what kind of source simulated. The simulated X ₁₁ are in good agreement with the first-order theory but the simulated X ₂₂ are significantly larger than the first-order values. The simulated X ₂₂, however, are in excellent agreement with a previous modeling result and both of them are very close to the values derived using Corrsin's conjecture. It is found that the transverse moments may be significantly underestimated if less accurate hydraulic head solutions are used and that the decreasing of <S ₂₂(t)>−S ₂₂(0) with time or a negative effective dispersivity, defined as , may happen in the case of a line source parallel to μ where σ _Y ² is small.     

Multitracer test approach to characterize reactive transport in karst aquifers

A method to estimate reactive transport parameters as well as geometric conduit parameters from a multitracer test in a karst aquifer is provided. For this purpose, a calibration strategy was developed applying the two-region nonequilibrium model CXTFIT. The ambiguity of the model calibration was reduced by first calibrating the model with respect to conservative tracer breakthrough and later transferring conservative transport parameters to the reactive model calibration. The reactive transport parameters were only allowed to be within a defined sensible range to get reasonable calibration values. This calibration strategy was applied to breakthrough curves obtained from a large-scale multitracer test, which was performed in a karst aquifer of the Swabian Alb, Germany. The multitracer test was conducted by the simultaneous injection of uranine, sulforhodamine G, and tinopal CBS-X. The model succeeds to represent the tracer breakthrough curves (TBCs) of uranine and sulforhodamine G and verifies that tracer-rock interactions preferably occur in the immobile fluid region, although the fraction of this region amounts to only 3.5% of the total water. However, the model failed to account for the long tailing observed in the TBC of tinopal CBS-X. Sensitivity analyses reveal that model results for the conservative tracer transport are most sensitive to average velocity and volume fraction of the mobile fluid region, while dispersion and mass transfer coefficients are least influential. Consequently, reactive tracer calibration allows the determination of sorption sites in the mobile and immobile fluid region at small retardation coefficients.     

Numerical simulations of transport of non-ergodic solute plumes in heterogeneous aquifers

Transport of non-ergodic solute plumes by steady-state groundwater flow with a uniform mean velocity, μ, were simulated with Monte Carlo approach in a two-dimensional heterogeneous and statistically isotropic aquifer whose transmissivity, T, is log-normally distributed with an exponential covariance. The ensemble averages of the second spatial moments of the plume about its center of mass, <S _{i i} (t)>, and the plume centroid covariance, R _{i i} (t) (i=1,2), were simulated for the variance of Y=log T, σ _Y ²=0.1, 0.5 and 1.0 and line sources normal or parallel to μ of three dimensionless lengths, 1, 5, and 10. For σ _Y ²=0.1, all simulated <S _{i i} (t)>−S _{i i} (0) and R _{i i} (t) agree well with the first-order theoretical values, where S _{i i} (0) are the initial values of S _{i i} (t). For σ _Y ²=0.5 and 1.0 and the line sources normal to μ, the simulated longitudinal moments, <S ₁₁(t)>−S ₁₁(0) and R ₁₁(t), agree well with the first-order theoretical results but the simulated transverse moments <S ₂₂(t)>−S ₂₂(0) and R ₂₂(t) are significantly larger than the first-order values. For the same two larger values of σ _Y ² but the line sources parallel to μ, the simulated <S ₁₁(t)>−S ₁₁(0) are larger than but the simulated R ₁₁ are smaller than the first-order values, and both simulated <S ₂₂(t)>−S ₂₂(0) and R ₂₂(t) stay larger than the first-order values. For a fixed value of σ _Y ², the summations of <S _{i i} (t)>−S _{i i} (0) and R _{i i} , i.e., X _{i i} (i=1,2), remain almost the same no matter what kind of source simulated. The simulated X ₁₁ are in good agreement with the first-order theory but the simulated X ₂₂ are significantly larger than the first-order values. The simulated X ₂₂, however, are in excellent agreement with a previous modeling result and both of them are very close to the values derived using Corrsin's conjecture. It is found that the transverse moments may be significantly underestimated if less accurate hydraulic head solutions are used and that the decreasing of <S ₂₂(t)>−S ₂₂(0) with time or a negative effective dispersivity, defined as , may happen in the case of a line source parallel to μ where σ _Y ² is small.