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.     

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.     

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.     

Effect of permeability variations on solute transport in highly heterogeneous porous media

The effect of aquifer heterogeneity on flow and solute transport in two-dimensional isotropic porous media was analyzed using the Monte Carlo method. The two-dimensional logarithmic permeability (ln K) was assumed to be a non-stationary random field with its increments being a truncated fractional Lévy motion (fLm). The permeability fields were generated using the modified successive random additions (SRA) algorithm code SRA3DC [http://www.iamg.org/CGEditor/index.htm]. The velocity and concentration fields were computed respectively for two-dimensional flow and transport with a pulse input using the finite difference codes of MODFLOW 2000 and MT3DMS. Two fLm control parameters, namely the width parameter (C) and the Lévy index (α), were varied systematically to examine their effect on the resulting permeability, flow velocity and concentration fields. We also computed the first- and second-spatial moments, the dilution index, as well as the breakthrough curves at different control planes with the corresponding concentration fields. In addition, the derived breakthrough curves were fitted using the continuous time random walk (CTRW) and the traditional advection-dispersion equation (ADE). Results indicated that larger C and smaller α both led to more heterogeneous permeability and velocity fields. The Lévy-stable distribution of increments in ln K resulted in a Lévy-stable distribution of increments in logarithm of the velocity (ln v). Both larger C and smaller α created sharper leading edges and wider tailing edges of solute plumes. Furthermore, a relatively larger amount of solute still remained in the domain after a relatively longer time transport for smaller α values. The dilution indices were smaller than unity and increased as C increased and α decreased. The solute plume and its second-spatial moments increased as C increased and α decreased, while the first-spatial moments of the solute plume were independent of C and α values. The longitudinal macrodispersivity was scale-dependent and increased as a power law function of time. Increasing C and decreasing α both resulted in an increase in longitudinal macrodispersivity. The transport in such highly heterogeneous media was slightly non-Gaussian with its derived breakthrough curves being slightly better fitted by the CTRW than the ADE, especially in the early arrivals and late-time tails.     

A new upscaling method for fractured porous media

We present a method to determine equivalent permeability of fractured porous media. Inspired by the previous flow-based upscaling methods, we use a multi-boundary integration approach to compute flow rates within fractures. We apply a recently developed multi-point flux approximation Finite Volume method for discrete fracture model simulation. The method is verified by upscaling an arbitrarily oriented fracture which is crossing a Cartesian grid. We demonstrate the method by applying it to a long fracture, a fracture network and the fracture network with different matrix permeabilities. The equivalent permeability tensors of a long fracture crossing Cartesian grids are symmetric, and have identical values. The application to the fracture network case with increasing matrix permeabilities shows that the matrix permeability influences more the diagonal terms of the equivalent permeability tensor than the off-diagonal terms, but the off-diagonal terms remain important to correctly assess the flow field.     

Coupling upscaling finite element method for consolidation analysis of heterogeneous saturated porous media

The coupling upscaling finite element method is developed for solving the coupling problems of deformation and consolidation of heterogeneous saturated porous media under external loading conditions. The method couples two kinds of fully developed methodologies together, i.e., the numerical techniques developed for calculating the apparent and effective physical properties of the heterogeneous media and the upscaling techniques developed for simulating the fluid flow and mass transport properties in heterogeneous porous media. Equivalent permeability tensors and equivalent elastic modulus tensors are calculated for every coarse grid block in the coarse-scale model of the heterogeneous saturated porous media. Moreover, an oversampling technique is introduced to improve the calculation accuracy of the equivalent elastic modulus tensors. A numerical integration process is performed over the fine mesh within every coarse grid element to capture the small scale information induced by non-uniform scalar field properties such as density, compressibility, etc. Numerical experiments are carried out to examine the accuracy of the developed method. It shows that the numerical results obtained by the coupling upscaling finite element method on the coarse-scale models fit fairly well with the reference solutions obtained by traditional finite element method on the fine-scale models. Moreover, this method gets more accurate coarse-scale results than the previously developed coupling multiscale finite element method for solving this kind of coupling problems though it cannot recover the fine-scale solutions. At the same time, the method developed reduces dramatically the computing effort in both CPU time and memory for solving the transient problems, and therefore more large and computational-demanding coupling problems can be solved by computers.     

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.     

Another look at the conceptual fundamentals of porous media upscaling

We suggest a critical look at the epistemic foundations of the porous media upscaling problem that focuses on conceptual processes at work and not merely on form manipulations. We explore the way in which critical aspects of scientific methodology make their appearance in the upscaling context, thus generating useful effective parameters in practice. The fons et origo of our approach is a conceptual blending of knowledge states that requires the revision of the traditional method of scientific argument underlying most upscaling techniques. By contrast to previous techniques, the scientific reasoning of the proposed upscaling approach is based on a stochastic model that involves teleologic solutions and stochastic logic integration principles. The syllogistic form of the approach has important advantages over the traditional reasoning scheme of porous media upscaling, such as: it allows the rigorous derivation of the joint probability distributions of hydraulic gradients and conductivities across space; it imposes no restriction on the functional form of the effective parameters or the shape of the probability laws governing the random media (non-Gaussian distributions, multiple-point statistics and non-linear models are automatically incorporated); it relies on sound methodological principles rather than being ad hoc; and it offers the rational means for integrating the multifarious core knowledge bases and uncertain site-specific information sources about the subsurface system. Previous upscaling results are derived as special cases of the proposed upscaling approach under limited conditions of porous media flow, a fact that further demonstrates the generalization power of the approach. Our hope is that looking at the upscaling problem in this novel way will direct further attention to the methodological exploration of the problem at the length and the detail that it deserves.I would like to thank Drs. A. Kolovos and D.T. Hristopulos for their valuable comments. The work was supported by grants from the Army Research Office (Grant no. DAAG55–98–1-0289) and the National Institute of Environmental Health Sciences (P42-ES05948 & P30-ES10126).     

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.     

Solute dilution under imbibition and drainage conditions in a heterogeneous structure: Modeling of a sand tank experiment

This study aims at modeling the transport of a conservative tracer in two dimensions, as experimentally observed in a strongly heterogeneous medium under conditions of variable water saturation during drainage and imbibition. Solute transport experiments were conducted in a sand tank containing an artificial packing of three quartz sands of different particle sizes. The packing was characterized by the presence of numerous homogeneous layers (0.5 × 5 × 5 cm) inclined at 45° and randomly distributed in a tank. Six different stationary flow conditions were sequentially established during imbibition and drainage. When a stationary flow regime was reached, several solute pulses were applied at different positions at the upper surface of the sand structure. The transport regime was studied by monitoring the tracer plumes injected as point-like pulses at the surface, as they travelled through the sand bedding.     

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.     

Multi-scale modeling of three-phase–three-component processes in heterogeneous porous media

Flow and transport processes in porous media occur on different spatial and temporal scales and may also be locally different. Additionally, the structure of the porous medium itself generally shows a high dependence on the spatial scale.     

Evaluation of an upscaled model for DNAPL dissolution kinetics in heterogeneous aquifers

Estimates of contaminant fluxes from DNAPL sources as a function of time and DNAPL mass reduction are important to assess the long-term sustainability and costs of monitored natural attenuation and to determine the benefits of partial source removal. We investigate the accuracy of the upscaled mass transfer function (MTF) proposed by Parker and Park [Parker JC, Park E. Modeling field-scale dense nonaqueous phase liquid dissolution kinetics in heterogeneous aquifers. WRR 2004;40:W05109] to describe field-scale dissolved phase fluxes from DNAPL sources for a range of scenarios generated using high-resolution 3-D numerical simulations of DNAPL infiltration and long-term dissolved phase transport. The results indicate the upscaled MTF is capable of accurately describing field-scale DNAPL dissolution rates as a function of time. For finger-dominated source regions, an empirical mass depletion exponent in the MTF takes on values greater than one which results in predicted mass flux rates that decrease continuously with diminishing DNAPL mass over time. Lens-dominated regions exhibit depletion exponents less than one, which results in more step-function like mass flux versus time behavior. Mass fluxes from DNAPL sources exhibiting both lens- and finger-dominated subregions were less accurately described by the simple MTF, but were well described by a dual-continuum model of the same form for each subregion. The practicality of calibrating a dual-continuum model will likely depend on the feasibility of obtaining spatially resolved field measurements of contaminant fluxes or concentrations associated with the subregions using multilevel sampling or some other means.     

Density-dependent dispersion in heterogeneous porous media Part II: Comparison with nonlinear models

The results of a series of high-resolution numerical experiments are used to test and compare three nonlinear models for high-concentration-gradient dispersion. Gravity stable miscible displacement is considered. The first model, introduced by Hassanizadeh, is a modification of Fick’s law which involves a second-order term in the dispersive flux equation and an additional dispersion parameter β. The numerical experiments confirm the dependency of β on the flow rate. In addition, a dependency on travelled distance is observed. The model can successfully be applied to nearly homogeneous media (σ² = 0.1), but additional fitting is required for more heterogeneous media.The second and third models are based on homogenization of the local scale equations describing density-dependent transport. Egorov considers media that are heterogeneous on the Darcy scale, whereas Demidov starts at the pore-scale level. Both approaches result in a macroscopic balance equation in which the dispersion coefficient is a function of the dimensionless density gradient. In addition, an expression for the concentration variance is derived. For small σ², Egorov’s model predictions are in satisfactory agreement with the numerical experiments without the introduction of any new parameters. Demidov’s model involves an additional fitting parameter, but can be applied to more heterogeneous media as well.