Statistical scale-up of 3D particle-tracking simulation for non-Fickian dispersive solute transport modeling

Numerical techniques for subsurface flow and transport modeling are often limited by computational limitations including fine mesh and small time steps to control artificial dispersion. Particle-tracking simulation offers a robust alternative for modeling solute transport in subsurface formations. However, the modeling scale usually differs substantially from the rock measurement scale, and the scale-up of measurements have to be made accounting for the pattern of spatial heterogeneity exhibited at different scales. Therefore, it is important to construct accurate coarse-scale simulations that are capable of capturing the uncertainties in reservoir and transport attributes due to scale-up. A statistical scale-up procedure developed in our previous work is extended by considering the effects of unresolved (residual) heterogeneity below the resolution of the finest modeling scale in 3D. First, a scale-up procedure based on the concept of volume variance is employed to construct realizations of permeability and porosity at the (coarse) transport modeling scale, at which flow or transport simulation is performed. Next, to compute various effective transport parameters, a series of realizations exhibiting detailed heterogeneities at the fine scale, whose domain size is the same as the transport modeling scale, are generated. These realizations are subjected to a hybrid particle-tracking simulation. Probabilistic transition time is considered, borrowing the idea from the continuous time random walk (CTRW) technique to account for any sub-scale heterogeneity at the fine scale level. The approach is validated against analytical solutions and general CTRW formulation. Finally, coarse-scale transport variables (i.e., dispersivities and parameterization of transition time distribution) are calibrated by minimizing the mismatch in effluent history with the equivalent averaged models. Construction of conditional probability distributions of effective parameters is facilitated by integrating the results over the entire suite of realizations. The proposed method is flexible, as it does not invoke any explicit assumption regarding the multivariate distribution of the heterogeneity. In contrast to other hierarchical CTRW formulation for modeling multi-scale heterogeneities, the proposed approach does not impose any length scale requirement regarding sub-grid heterogeneities. In fact, it aims to capture the uncertainty in effective reservoir and transport properties due to the presence of heterogeneity at the intermediate scale, which is larger than the finest resolution of heterogeneity but smaller than the representative elementary volume, but it is often comparable to the transport modeling scale.     

Practical finite analytic methods for simulation of advection-dominated solute transport

Abstract

The practical finite-analytic (PFA) method was applied to the solution of the one-dimensional advection–dispersion equation (ADE) for solute transport in porous media under advection-dominated (high Peclet number, Pe) conditions. Several PFA spatial-temporal computational molecules were developed for Cauchy and pulse loading boundary conditions. The PFA solutions were compared with solutions from the upwind method and quadratic upwind differencing (QUICK) scheme. For all boundary conditions the trapezoidal explicit PFA (EPFA) computational molecule gave the most accurate results at very high Pe number as long as the Courant number (Cr) was close to one. Stability analysis shows that the PFA molecules are always stable for high Pe number.     

Effects of compound-specific dilution on transient transport and solute breakthrough: A pore-scale analysis

This pore-scale modeling study in saturated porous media shows that compound-specific effects are important not only at steady-state and for the lateral displacement of solutes with different diffusivities but also for transient transport and solute breakthrough. We performed flow and transport simulations in two-dimensional pore-scale domains with different arrangement of the solid grains leading to distinct characteristics of flow variability and connectivity, representing mildly and highly heterogeneous porous media, respectively. The results obtained for a range of average velocities representative of groundwater flow (0.1–10 m/day), show significant effects of aqueous diffusion on solute breakthrough curves. However, the magnitude of such effects can be masked by the flux-averaging approach used to measure solute breakthrough and can hinder the correct interpretation of the true dilution of different solutes. We propose, as a metric of mixing, a transient flux-related dilution index that allows quantifying the evolution of solute dilution at a given position along the main flow direction. For the different solute transport scenarios we obtained dilution breakthrough curves that complement and add important information to traditional solute breakthrough curves. Such dilution breakthrough curves allow capturing the compound-specific mixing of the different solutes and provide useful insights on the interplay between advective and diffusive processes, mass transfer limitations, and incomplete mixing in the heterogeneous pore-scale domains. The quantification of dilution for conservative solutes is in good agreement with the outcomes of mixing-controlled reactive transport simulations, in which the mass and concentration breakthrough curves of the product of an instantaneous transformation of two initially segregated reactants were used as measures of reactive mixing.     

Experimental analysis of pore-scale flow and transport in porous media

A novel, non-intrusive fluorescence imaging technique has been used to quantitatively measure the pore geometry, fluid velocity, and solute concentration within a saturated, three-dimensional porous medium. Discrete numerical averages of these quantities have been made over a representative volume of the medium and used to estimate macroscopic quantities that appear in conventional continuum models of flow and transport. The approach is meant to illustrate how microscopic information can be measured, averaged, and used to characterize medium-scale processes that are typically approximated constitutively. The experimental system consisted of a clear, cylindrical column packed with clear spherical beads and a refractive index-matched fluid seeded with fluorescent tracer particles and solute dye. By illuminating the fluid within the column with a scanning planar laser beam, details of flow and concentration within the pore spaces can be quantitatively observed, allowing for three-dimensional, dimensional, time dependent information to be obtained at good resolution. In time dependent information to be obtained at good resolution. In the current experiment, volumetrically averaged velocities and void-to-volume ratios are first compared with bulk measurements of fluid flux and medium porosity. Microscopic measurements of concentration are then used to construct cross-sectionally averaged profiles, mean breakthrough curves, and direct measurements of the dispersive flux, velocity variance, and concentration variance. In turn, the dispersive flux measurements are compared with mean concentration gradients to provide a basis for confirming the Fickian dispersion model and estimating dispersion coefficients for the medium. Coefficients determined in this manner are compared with others based upon traditional length-scale arguments, mean breakthrough analyses, and curve fits with numerical simulations.     

Large-scale numerical simulation of groundwater flow and solute transport in discretely-fractured crystalline bedrock

A large-scale fluid flow and solute transport model was developed for the crystalline bedrock at Olkiluoto Island, Finland, which is considered as potential deep geological repository for spent nuclear fuel. Site characterization showed that the main flow pathways in the low-permeability crystalline bedrock on the island are 13 subhorizontal fracture zones. Compared to other sites investigated in the context of deep disposal of spent nuclear fuel, most deep boreholes drilled at Olkiluoto are not packed-off but are instead left open. These open boreholes intersect the main fracture zones and create hydraulic connections between them, thus modifying groundwater flow. The combined impact of fracture zones and open boreholes on groundwater flow is simulated at the scale of the island. The modeling approach couples a geomodel that represents the fracture zones and boreholes with a numerical model that simulates fluid flow and solute transport. The geometry of the fracture zones that are intersected by boreholes is complex, and the 3D geomodel was therefore constructed with a tetrahedral mesh. The geomodel was imported into the numerical model to simulate a pumping test conducted on Olkiluoto Island. The pumping test simulation demonstrates that fracture-borehole intersections must be accurately discretized, because they strongly control groundwater flow. The tetrahedral mesh provides an accurate representation of these intersections. The calibrated flow model was then used for illustrative scenarios of radionuclide migration to show the impact of fracture zones on solute transport once the boreholes were backfilled. These mass transport simulations constitute base cases for future predictive analyses and sensitivity studies, since they represent key processes to take into consideration for repository performance assessment.     

Variable-density groundwater flow and solute transport in irregular 2D fracture networks

Numerical simulations of variable-density flow and solute transport have been conducted to investigate dense plume migration for various configurations of 2D fracture networks. For orthogonal fractures, simulations demonstrate that dispersive mixing in fractures with small aperture does not stabilize vertical plume migration in fractures with large aperture. Simulations in non-orthogonal 2D fracture networks indicate that convection cells form and that they overlap both the porous matrix and fractures. Thus, transport rates in convection cells depend on matrix and fracture flow properties. A series of simulations in statistically equivalent networks of fractures with irregular orientation show that the migration of a dense plume is highly sensitive to the geometry of the network. If fractures in a random network are connected equidistantly to the solute source, few equidistantly distributed fractures favor density-driven transport. On the other hand, numerous fractures have a stabilizing effect, especially if diffusive transport rates are high. A sensitivity analysis for a network with few equidistantly distributed fractures shows that low fracture aperture, low matrix permeability and high matrix porosity impede density-driven transport because these parameters reduce groundwater flow velocities in both the matrix and the fractures. Enhanced molecular diffusion slows down density-driven transport because it favors solute diffusion from the fractures into the low-permeability porous matrix where groundwater velocities are smaller. For the configurations tested, variable-density flow and solute transport are most sensitive to the permeability and porosity of the matrix, which are properties that can be determined more accurately than the geometry and hydraulic properties of the fracture network, which have a smaller impact on density-driven transport.     

Models of sub-grid variability in numerical simulations of solute transport in heterogeneous porous formations: three-dimensional flow and effect of pore-scale dispersion

Modeling transport of contaminants in the earths subsurface relies on numerical solutions over grids with blocks larger than Darcys scale. The hydraulic conductivity is homogenized over the grid blocks and the plumes spreading is reduced as a consequence of the wiped-out variability. To compensate for this loss Rubin et al. (1999) proposed to augment mixing by block-effective dispersion coefficients, and Rubin et al. (2003) showed, by means of two dimensional simulations, how this concept can be applied in practice. In this paper, we present new solutions of the block-effective dispersion tensor for an axisymmetric exponential covariance model. In addition, we discuss the influence of pore-scale dispersion in both two- and three-dimensional applications.     

Data-based modelling approach for variable density flow and solute transport simulation in a coastal aquifer

Data-based models, namely artificial neural network (ANN), support vector machine (SVM), genetic programming (GP) and extreme learning machine (ELM), were developed to approximate three-dimensional, density-dependent flow and transport processes in a coastal aquifer. A simulation model, SEAWAT, was used to generate data required for the training and testing of the data-based models. Statistical analysis of the simulation results obtained by the four models show that the data-based models could simulate the complex salt water intrusion process successfully. The selected models were also compared based on their computational ability, and the results show that the ELM is the fastest technique, taking just 0.5 s to simulate the dataset; however, the SVM is the most accurate, with a Nash-Sutcliffe efficiency (NSE) ≥ 0.95 and correlation coefficient R ≥ 0.92 for all the wells. The root mean square error (RMSE) for the SVM is also significantly less, ranging from 12.28 to 77.61 mg/L.     

A test case for the simulation of three-dimensional variable-density flow and solute transport in discretely-fractured porous media

A test case has been developed for three-dimensional simulations of variable-density flow and solute transport in discretely-fractured porous media. The simulation domain is a low-permeability porous matrix cube containing a single non-planar fracture. The initial solute concentration is zero everywhere. A constant solute concentration is assigned to the top of the domain, which increases near-top fluid density and induces downward density-driven flow. The test case is therefore comparable to downwelling of a dense brine below a saline disposal basin or a waste repository. Numerous fingers and distinct convection cells develop early in the fracture but the fingers later coalesce and convection becomes less apparent. To help test other variable-density flow and transport models, results of the test case are presented both qualitatively (concentration contours and velocity fields) and quantitatively (penetration depth, mass flux, total mass stored, maximum fracture and matrix velocity).     

Effect of snow structure on water flow and solute transport

Water flow through a melting snow pack modifies its structure and stability and affects the release of water and nutrients into soils and surface waters. Field and laboratory observations indicate a large spatial variability on various scales of the liquid water content and flow, a dominant system feature currently not included in numerical models. We investigated experimentally water and dye tracer movement through microstructurally different snow pack horizons and the persistence of preferential flow paths. Naturally rounded snow of varying grain size was artificially packed to obtain well known conditions by sieving it into rectangular bins. Surface melt was induced with infrared lamps. The flow paths were visualized with tracers and liquid water content was monitored with time domain reflectometry probes. Vertical cuts through the snow pack were imaged. The dye tracer patterns allowed the two flow regimes ‘matrix flow’ and ‘preferential flow’ to be distinguished. Matrix flow is apparently dominated by film and capillary flow in the unsaturated snow matrix. The capillary barrier effect at a boundary between a fine over a coarse textured layer on matrix flow in snow was confirmed. In contrast, preferential flow appears as well‐defined flow fingers that advance from 0·1 to 1 cm s^?1. During a melt phase, the advancing flow fingers enlarge and are only partially time invariant. It remains to be shown whether the continuum concept, including the Darcy–Buckingham law is apt to describe the extremely non‐linear nature of water flow and the travel time of solutes in snow under conditions of melt water percolation. Probably, snow packs that include faceted crystals and large variations in bulk density, feature more pronounced capillary barriers and preferential flow triggering, but also stronger impeding of fingers by lateral dispersion. Further, triggering and persistence of preferential flow is complicated by the usually transient infiltration rate. Copyright © 2004 John Wiley & Sons, Ltd.     

A 3D ERT study of solute transport in a large experimental tank

A high resolution, cross-borehole, 3D electrical resistivity tomography (ERT) study of solute transport was conducted in a large experimental tank. ERT voxels comprising the time sequence of electrical images were converted into a 3D array of ERT estimated fluid conductivity breakthrough curves and compared with direct measurements of fluid conductivity breakthrough made in wells. The 3D ERT images of solute transport behaviour were also compared with predictions based on a 3D finite-element, coupled flow and transport model, accounting for gravity induced flow caused by concentration differences.The tank (dimensions 185×245×186 cm) was filled with medium sand, with a gravel channel and a fine sand layer installed. This heterogeneous system was designed to complicate solute transport behaviour relative to a homogeneous sand tank, and to thus provide a challenging but insightful analysis of the ability of 3D ERT to resolve transport phenomena. Four ERT arrays and 20 piezometers were installed during filling. A NaCl tracer (conductivity 1.34 S/m) was injected and intensively monitored with 3D ERT and direct sampling of fluid chemistry in piezometers.We converted the bulk conductivity estimate for 250 voxels in the ERT imaged volume into ERT estimated voxel fluid conductivity by assuming that matrix conduction in the tank is negligible. In general, the ERT voxel response is in reasonable agreement with the shape of fluid conductivity breakthrough observed in six wells in which direct measurements of fluid conductivity were made. However, discrepancies occur, particularly at early times, which we attribute to differences between the scale of the image voxels and the fluid conductivity measurement, measurement errors mapped into the electrical inversion and artificial image roughness resulting from the inversion.ERT images revealed the 3D tracer distribution at 15 times after tracer injection. The general pattern and timing of solute breakthrough observed with ERT agreed with that predicted from the flow/transport modelling. However, the ERT images indicate a vertical component of tracer transport and preferential flow paths in the medium sand. We attribute this to transient vertical gradients established during tracer injection, and heterogeneity caused by sorting of the sand resulting from the filling procedure. In this study, ERT provided a unique dataset of 250 voxel breakthrough curves in 1.04 m³. The use of 3D ERT to generate an array of densely sampled estimated fluid conductivity breakthrough curves is a potentially powerful tool for quantifying solute transport processes.     

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.     

Characterizing heterogeneous soil water flow and solute transport using information measures

Heterogeneous water flow and solute transport in soils are an important phenomenon and difficult to be characterized. The objectives of this study were to investigate the heterogeneity of solute transport related to heterogeneous soil water flow using dye infiltration experiments, and to characterize heterogeneous water flow and solute transport in soils using the information theory. Field experiments of dye infiltration were performed in four plots. Various information measures were applied to characterize information content and complexity of water flow and solute transport in soils. Information contents and complexities of the maximum and apparent infiltration depths, and the mean and standard deviation of concentrations in the vertical direction of the plots were calculated. More heterogeneous processes of soil water flow and transport result in higher information/complexity values. The probability distributions of mean concentration were similar to those of the corresponding apparent infiltration depths for the plots, indicating that heterogeneity of dye concentrations was closely related to that of soil water flow. However, the range of information entropy and complexity of the water flow sequences was much narrower than that of the sequences of the concentrations. The results suggested that the transport processes were more heterogeneous than the water flow processes. Compared with the probability distributions of flow parameters, the information measures appeared to be a more versatile tool to describe flow and transport heterogeneities in soils.     

On different numerical inverse Laplace methods for solute transport problems

Numerical inversion is required when Laplace transform cannot be inverted analytically by manipulating tabled formulas of special cases. However, the numerical inverse Laplace transform is generally an ill-posed problem, and there is no universal method which works well for all problems. In this study, we selected seven commonly used numerical inverse Laplace transform methods to evaluate their performance for dealing with solute transport in the subsurface under uniform or radial flow condition. Such seven methods included the Stehfest, the de Hoog, the Honig–Hirdes, the Talbot, the Weeks, the Simon and the Zakian methods. We specifically investigated the optimal free parameters of each method, including the number of terms used in the summation and the numerical tolerance. This study revealed that some commonly recommended values of the free parameters in previous studies did not work very well, especially for the advection-dominated problems. Instead, we recommended new values of the free parameters for some methods after testing their robustness. For the radial dispersion, the de Hoog, the Talbot, and the Simon methods worked very well, regardless of the dispersion-dominated or advection-dominated situations. The Weeks method can be used to solve the dispersion-dominated problems, but not the advection-dominated problems. The Stehfest, the Honig–Hirdes, and the Zakian methods were recommended for the dispersion-dominated problems. The Zakian method was efficient, while the de Hoog method was time-consuming under radial flow condition. Under the uniform flow condition, all the methods could present somewhat similar results when the free parameters were given proper values for dispersion-dominated problems; while only the Simon method, the Weeks method, and the de Hoog method worked well for advection-dominated problems.     

Efficient flow and transport simulations in reconstructed 3D pore geometries

Upscaling pore-scale processes into macroscopic quantities such as hydrodynamic dispersion is still not a straightforward matter for porous media with complex pore space geometries. Recently it has become possible to obtain very realistic 3D geometries for the pore system of real rocks using either numerical reconstruction or micro-CT measurements. In this work, we present a finite element–finite volume simulation method for modeling single-phase fluid flow and solute transport in experimentally obtained 3D pore geometries. Algebraic multigrid techniques and parallelization allow us to solve the Stokes and advection–diffusion equations on large meshes with several millions of elements. We apply this method in a proof-of-concept study of a digitized Fontainebleau sandstone sample. We use the calculated velocity to simulate pore-scale solute transport and diffusion. From this, we are able to calculate the a priori emergent macroscopic hydrodynamic dispersion coefficient of the porous medium for a given molecular diffusion D_m of the solute species. By performing this calculation at a range of flow rates, we can correctly predict all of the observed flow regimes from diffusion dominated to convection dominated.     

3D numerical simulation of flow field around twin piles

In this study to identify the flow pattern and local scour mechanism around pile groups, the flow field was simulated using FLOW-3D software. A pair of pile on a flat-bed channel with side by side and tandem arrangements was investigated. To establish Navier–Stokes equations, the RNGk-ε turbulence model was used and the results were verified using experimental data. In case of FLOW-3D capability, it was found that the software was able to properly simulate the expected interaction between the pile groups. The results of flow field simulation showed that Reynolds number and the pile spacing are the most influential variables in forming vortices. The flow around tandem pile and the downward flow around wake vortices were more intense and complicate in comparison with side by side arrangements and single pile.     

MODFLOW/MT3DMS-based simulation of variable-density ground water flow and transport

This paper presents an approach for coupling MODFLOW and MT3DMS for the simulation of variable-density ground water flow. MODFLOW routines were modified to solve a variable-density form of the ground water flow equation in which the density terms are calculated using an equation of state and the simulated MT3DMS solute concentrations. Changes to the MODFLOW and MT3DMS input files were kept to a minimum, and thus existing data files and data files created with most pre- and postprocessors can be used directly with the SEAWAT code. The approach was tested by simulating the Henry problem and two of the saltpool laboratory experiments (low- and high-density cases). For the Henry problem, the simulated results compared well with the steady-state semianalytic solution and also the transient isochlor movement as simulated by a finite-element model. For the saltpool problem, the simulated breakthrough curves compared better with the laboratory measurements for the low-density case than for the high-density case but showed good agreement with the measured salinity isosurfaces for both cases. Results from the test cases presented here indicate that the MODFLOW/MT3DMS approach provides accurate solutions for problems involving variable-density ground water flow and solute transport.     

Coupling water flow and solute transport into a physically-based surface-subsurface hydrological model

A distributed-parameter physically-based solute transport model using a novel approach to describe surface-subsurface interactions is coupled to an existing flow model. In the integrated model the same surface routing and mass transport equations are used for both hillslope and channel processes, but with different parametrizations for these two cases. For the subsurface an advanced time-splitting procedure is used to solve the advection-dispersion equation for transport and a standard finite element scheme is used to solve Richards equation for flow. The surface-subsurface interactions are resolved using a mass balance-based surface boundary condition switching algorithm that partitions water and solute into actual fluxes across the land surface and changes in water and mass storage. The time stepping strategy allows the different time scales that characterize surface and subsurface water and solute dynamics to be efficiently and accurately captured. The model features and performance are demonstrated in a series of numerical experiments of hillslope drainage and runoff generation.     

Variable-density groundwater flow and solute transport in porous media containing nonuniform discrete fractures

Variations in fluid density can greatly affect fluid flow and solute transport in the subsurface. Heterogeneities such as fractures play a major role for the migration of variable-density fluids. Earlier modeling studies of density effects in fractured media were restricted to orthogonal fracture networks, consisting of only vertical and horizontal fractures. The present study addresses the phenomenon of 3D variable-density flow and transport in fractured porous media, where fractures of an arbitrary incline can occur. A general formulation of the body force vector is derived, which accounts for variable-density flow and transport in fractures of any orientation. Simulation results are presented that show the verification of the new model formulation, for the porous matrix and for inclined fractures. Simulations of variable-density flow and solute transport are then conducted for a single fracture, embedded in a porous matrix. The simulations show that density-driven flow in the fracture causes convective flow within the porous matrix and that the high-permeability fracture acts as a barrier for convection. Other simulations were run to investigate the influence of fracture incline on plume migration. Finally, tabular data of the tracer breakthrough curve in the inclined fracture is given to facilitate the verification of other codes.