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.     

Comparison of theory and experiment for solute transport in weakly heterogeneous bimodal porous media

In this work, the influence of non-equilibrium effects on solute transport in a weakly heterogeneous medium is discussed. Three macro-scale models (upscaled via the volume averaging technique) are investigated: (i) the two-equation non-equilibrium model, (ii) the one-equation asymptotic model and (iii) the one-equation local equilibrium model. The relevance of each of these models to the experimental system conditions (duration of the pulse injection, dispersivity values…) is analyzed. The numerical results predicted by these macroscale models are compared directly with the experimental data (breakthrough curves). Our results suggest that the preasymptotic zone (for which a non-Fickian model is required) increases as the solute input pulse time decreases. Beyond this limit, the asymptotic regime is recovered. A comparison with the results issued from the stochastic theory for this regime is performed. Results predicted by both approaches (volume averaging method and stochastic analysis) are found to be consistent.     

An efficient,high-order probabilistic collocation method on sparse grids for three-dimensional flow and solute transport in randomly heterogeneous porous media

In this study, a probabilistic collocation method (PCM) on sparse grids is used to solve stochastic equations describing flow and transport in three-dimensional, saturated, randomly heterogeneous porous media. The Karhunen–Loève decomposition is used to represent log hydraulic conductivity Y=ln_Ks$Y=\ln K_s$. The hydraulic head h   and average pore-velocity v$\mathbf{v}$ are obtained by solving the continuity equation coupled with Darcy’s law with random hydraulic conductivity field. The concentration is computed by solving a stochastic advection–dispersion equation with stochastic average pore-velocity v$\mathbf{v}$ computed from Darcy’s law. The PCM approach is an extension of the generalized polynomial chaos (gPC) that couples gPC with probabilistic collocation. By using sparse grid points in sample space rather than standard grids based on full tensor products, the PCM approach becomes much more efficient when applied to random processes with a large number of random dimensions. Monte Carlo (MC) simulations have also been conducted to verify accuracy of the PCM approach and to demonstrate that the PCM approach is computationally more efficient than MC simulations. The numerical examples demonstrate that the PCM approach on sparse grids can efficiently simulate solute transport in randomly heterogeneous porous media with large variances.     

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.     

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.     

Numerical simulations of non-ergodic solute transport in three-dimensional heterogeneous porous media

Numerical simulations of non-ergodic transport of a non-reactive solute plume by steady-state groundwater flow under a uniform mean velocity, , were conducted in a three-dimensional heterogeneous and statistically isotropic aquifer. The hydraulic conductivity, K(x), is modeled as a random field which is assumed to be log-normally distributed with an exponential covariance. Significant efforts are made to reduce the simulation uncertainties. Ensemble averages of the second spatial moments of the plume and the plume centroid variances were simulated with 1600 Monte Carlo (MC) runs for three variances of log K, _Y²=0.09, 0.23, and 0.46, and a square source normal to of three dimensionless lengths. It is showed that 1600 MC runs are needed to obtain stabilized results in mildly heterogeneous aquifers of _Y²0.5 and that large uncertainty may exist in the simulated results if less MC runs are used, especially for the transverse second spatial moments and the plume centroid variance in transverse directions. The simulated longitudinal second spatial moment and the plume centroid variance in longitudinal direction fit well to the first-order theoretical results while the simulated transverse moments are generally larger than the first-order values. The ergodic condition for the second spatial moments is far from reaching in all cases simulated and transport in transverse directions may reach ergodic condition much slower than that in longitudinal direction.     

Flow and transport through two-dimensional isotropic media of binary conductivity distribution. Part 1: NUMERICAL methodology and semi-analytical solutions

Flow and transport take place in a heterogeneous medium made up from inclusions of conductivity K submerged in a matrix of conductivity K ₀. We consider two-dimensional isotropic media, with circular inclusions of uniform radii, that are placed at random and without overlap in the matrix. The system is completely characterized by the conductivity contrast =K/K ₀ and by the volume fraction n. The flow is uniform in the mean, of velocity U=const. The derivation of the velocity field is achieved by a numerical method of high accuracy, based on analytical elements. Approximate analytical solutions are derived by a few methods: composite elements, effective medium, dilute systems and first-order approximation in logconductivity variance. The latter was employed by Rubin (1995), while the dilute system approximation was used by Eames and Bush (1999) and Dagan and Lessoff (2001). Transport is solved in a Lagrangean framework, with trajectories determined numerically from the velocity field, by particle tracking. Results for the velocity variance and for the longitudinal macrodispersivity, for a few values of and n, are presented in Part 2.     

Flow and transport through two-dimensional isotropic media of binary conductivity distribution. Part 2: NUMERICAL simulations and comparison with theoretical results

In the present part the results of numerical simulations of flow and transport in media made up from circular inclusions of conductivity K that are submerged in a matrix of conductivity K ₀, subjected to uniform mean velocity, are presented. This is achieved for a few values of =K/K ₀ (0.01, 0.1 and 10) and of the volume fraction n (0.05, 0.1 and 0.2). The numerical simulations (NS) are compared with the analytical approximate models presented in Part 1: the composite elements (CEA), the effective medium (EMA), the dilute system (DSA) and the first-order in the logconductivity variance (FOA). The comparison is made for the longitudinal velocity variance and for the longitudinal macrodispersivity. This is carried out for n<0.2, for which the theoretical and simulation models represent the same structure of random and independent inclusions distribution. The main result is that transport is quite accurately modeled by the EMA and CEA for low , for which _L is large, whereas in the case of =10, the EMA matches the NS for n<0.1. The first-order approximation is quite far apart from the NS for the values of examined . This material is based upon work supported by the National Science Foundation under Grant No. 0218914. Authors also wish to thank the Center of Computational Research, University at Buffalo for assistance in running numerical simulations.     

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.     

Analysis of macrodispersion through volume-averaging: Moment equations

Macrodispersion is spreading of a substance induced by spatial variations in local advective velocity at field scales. Consider the case that the steady-state seepage velocity and the local dispersion coefficients in a heterogeneous formation may be modeled as periodic in all directions in an unbounded domain. The equations satisfied by the first two spatial moments of the concentration are derived for the case of a conservative non-reacting solute. It is shown that the moments can be calculated from the solution of well-defined deterministic boundary value problems. Then, it is described how the rate of increase of the first two moments can be calculated at large times using a Taylor-Aris analysis as generalized by Brenner. It is demonstrated that the second-order tensor of macrodispersion (or effective dispersion) can be computed through the solution of steady-state boundary-value problems followed by the determination of volume averages. The analysis is based solely on volume averaging and is not limited by the assumption that the fluctuations are small. The large-time results are valid when the system is in a form of equilibrium in which a tagged particle samples all locations in an appropriately defined phase space with equal probability.     

Analysis of macrodispersion through volume-averaging: Moment equations

Macrodispersion is spreading of a substance induced by spatial variations in local advective velocity at field scales. Consider the case that the steady-state seepage velocity and the local dispersion coefficients in a heterogeneous formation may be modeled as periodic in all directions in an unbounded domain. The equations satisfied by the first two spatial moments of the concentration are derived for the case of a conservative non-reacting solute. It is shown that the moments can be calculated from the solution of well-defined deterministic boundary value problems. Then, it is described how the rate of increase of the first two moments can be calculated at large times using a Taylor-Aris analysis as generalized by Brenner. It is demonstrated that the second-order tensor of macrodispersion (or effective dispersion) can be computed through the solution of steady-state boundary-value problems followed by the determination of volume averages. The analysis is based solely on volume averaging and is not limited by the assumption that the fluctuations are small. The large-time results are valid when the system is in a form of equilibrium in which a tagged particle samples all locations in an appropriately defined phase space with equal probability.     

Stochastic modeling of solute transport in 3-D heterogeneous porous media with random source condition

During probabilistic analysis of flow and transport in porous media, the uncertainty due to spatial heterogeneity of governing parameters are often taken into account. The randomness in the source conditions also play a major role on the stochastic behavior in distribution of the dependent variable. The present paper is focused on studying the effect of both uncertainty in the governing system parameters as well as the input source conditions. Under such circumstances, a method is proposed which combines with stochastic finite element method (SFEM) and is illustrated for probabilistic analysis of concentration distribution in a 3-D heterogeneous porous media under the influence of random source condition. In the first step SFEM used for probabilistic solution due to spatial heterogeneity of governing parameters for a unit source pulse. Further, the results from the unit source pulse case have been used for the analysis of multiple pulse case using the numerical convolution when the source condition is a random process. The source condition is modeled as a discrete release of random amount of masses at fixed intervals of time. The mean and standard deviation of concentration is compared for the deterministic and the stochastic system scenarios as well as for different values of system parameters. The effect of uncertainty of source condition is also demonstrated in terms of mean and standard deviation of concentration at various locations in the domain.     

Density-dependent dispersion in heterogeneous porous media Part I: A numerical study

In this paper, we describe carefully conducted numerical experiments, in which a dense salt solution vertically displaces fresh water in a stable manner. The two-dimensional porous media are weakly heterogeneous at a small scale. The purpose of these simulations, conducted for a range of density differences, is to obtain accurate concentration profiles that can be used to validate nonlinear models for high-concentration-gradient dispersion. In this part we focus on convergence of the computations, in numerical and statistical sense, to ensure that the uncertainty in the results is small enough.Concentration variances are computed, which give estimates of the uncertainty in local concentration values. These local variations decrease with increasing density contrast. For tracer transport, obtained longitudinal dispersivities are in accordance with analytical findings. In the case of high-density contrasts, stabilizing gravity forces counteract the growth of dispersive fingers, decreasing the effective width of the transition zone. For small log-permeability variances, the decrease of the apparent dispersivity that is found is in agreement with laboratory results for homogeneous columns.     

Exposure concentration statistics in the subsurface transport

The concentration fluctuations resulting from hazardous releases in the subsurface are modeled through the concentration moments. The local solute exposure concentration, resulting from the heterogeneous velocity field and pore scale dispersion in the subsurface, is a random function characterized by its statistical moments. The approximate solution to the exact equation that describes the evolution of concentration standard moments in the aquifer transport is proposed in a recursive form. The expressions for concentration second, third and fourth central moments are derived and evaluated for various flow and transport conditions. The solutions are sought by starting from the exact upper bound solution with the zero pore scale dispersion and introducing the physically based approximation that allows the inclusion of the pore scale dispersion resulting in simple closed-form expressions for the concentration statistical moments. The concentration moments are also analyzed in the relative and absolute frame of reference indicating their combined importance in the practical cases of the subsurface contaminant plume migration. The influence of pore scale dispersion with different source sizes and orientations are analyzed and discussed with respect to common cases in the environmental risk assessment problems. The results are also compared with the concentration measurements of the conservative tracer collected in the field experiments at Cape Cod and Borden Site.     

The effect of random recharge on uniform steady free-surface flow in heterogeneous porous formations

The effect of parametric uncertainty in recharge rate and spatial variability of hydraulic conductivity upon free-surface flow is investigated in a stochastic framework. We examine the three-dimensional free-surface gravitational flow problem for sloped mean uniform flow in a randomly heterogeneous porous medium under the influence of random recharge. We develop analytic solutions for the variance of free-surface position, head, and specific discharge on the free surface. Additionally, we obtain semi-analytic solutions for the statistical moments of head and specific discharge beneath the free-surface. Statistical moments are derived using a first-order approximation and then compared with their parallel in an unbounded medium. The effect of recharge mean and variability on the statistical moments is analyzed. Results can be applied to more complex flows, slowly varying in the mean.     

A meshless method to simulate solute transport in heterogeneous porous media

We derive a meshless numerical method based on smoothed particle hydrodynamics (SPH) for the simulation of conservative solute transport in heterogeneous geological formations. We demonstrate that the new proposed scheme is stable, accurate, and conserves global mass. We evaluate the performance of the proposed method versus other popular numerical methods for the simulation of one- and two-dimensional dispersion and two-dimensional advective–dispersive solute transport in heterogeneous porous media under different Pèclet numbers. The results of those benchmarks demonstrate that the proposed scheme has important advantages over other standard methods because of its natural ability to control numerical dispersion and other numerical artifacts. More importantly, while the numerical dispersion affecting traditional numerical methods creates artificial mixing and dilution, the new scheme provides numerical solutions that are “physically correct”, greatly reducing these artifacts.     

Modeling the effects of nonlinear equilibrium sorption on the transport of solute plumes in saturated heterogeneous porous media

Transport of sorbing solutes in 2D steady and heterogeneous flow fields is modeled using a particle tracking random walk technique. The solute is injected as an instantaneous pulse over a finite area. Cases of linear and Freundlich sorption isotherms are considered. Local pore velocity and mechanical dispersion are used to describe the solute transport mechanisms at the local scale. This paper addresses the impact of the degree of heterogeneity and correlation lengths of the log-hydraulic conductivity field as well as negative correlation between the log-hydraulic conductivity field and the log-sorption affinity field on the behavior of the plume of a sorbing chemical. Behavior of the plume is quantified in terms of longitudinal spatial moments: center-of-mass displacement, variance, 95% range, and skewness. The range appears to be a better measure of the spread in the plumes with Freundlich sorption because of plume asymmetry. It has been found that the range varied linearly with the travelled distance, regardless of the sorption isotherm. This linear relationship is important for extrapolation of results to predict behavior beyond simulated times and distances. It was observed that the flow domain heterogeneity slightly enhanced the spreading of nonlinearly sorbing solutes in comparison to that which occurred for the homogeneous flow domain, whereas the spreading enhancement in the case of linear sorption was much more pronounced. In the case of Freundlich sorption, this enhancement led to further deceleration of the solute plume movement as a result of increased retardation coefficients produced by smaller concentrations. It was also observed that, except for plumes with linear sorption, correlation between the hydraulic conductivity and the sorption affinity fields had minimal effect on the spatial moments of solute plumes with nonlinear sorption.     

Interpretation and nonuniqueness of CTRW transition distributions: Insights from an alternative solute transport formulation

The continuous time random walk (CTRW) has both an elegant mathematical theory and a successful record at modeling solute transport in the subsurface. However, there are some interpretation ambiguities relating to the relationship between the discrete CTRW transition distributions and the underlying continuous movement of solute that have not been addressed in existing literature. These include the exact definition of “transition”, and the extent to which transition probability distributions are unique/quantifiable from data. Here, we present some theoretical results which address these uncertainties in systems with an advective bias. Simultaneously, we present an alternative, reduced parameter CTRW formulation for general advective transport in heterogeneous porous media, which models early- and late-time transport by use of random transition times between sparse, imaginary planes normal to flow. We show that even in the context of this reduced-parameter formulation there is nonuniqueness in the definitions of both transition lengths and waiting time distributions, and that neither may be uniquely determined from experimental data. For practical use of this formulation, we suggest Pareto transition time distributions, leading to a two-degree-of-freedom modeling approach. We then demonstrate the power of this approach in fitting two sets of existing experimental data. While the primary focus is the presentation of new results, the discussion is designed to be pedagogical and to provide a good entry point into practical modeling of solute transport with the CTRW.