Discretizing the fracture-matrix interface to simulate solute transport

This article examines the required spatial discretization perpendicular to the fracture-matrix interface (FMI) for numerical simulation of solute transport in discretely fractured porous media. The discrete-fracture, finite-element model HydroGeoSphere ( Therrien et al. 2005 ) and a discrete-fracture implementation of MT3DMS ( Zheng 1990 ) were used to model solute transport in a single fracture, and the results were compared to the analytical solution of Tang et al. (1981) . To match analytical results on the relatively short timescales simulated in this study, very fine grid spacing perpendicular to the FMI of the scale of the fracture aperture is necessary if advection and/or dispersion in the fracture is high compared to diffusion in the matrix. The requirement of such extremely fine spatial discretization has not been previously reported in the literature. In cases of high matrix diffusion, matching the analytical results is achieved with larger grid spacing at the FMI. Cases where matrix diffusion is lower can employ a larger grid multiplier moving away from the FMI. The very fine spatial discretization identified in this study for cases of low matrix diffusion may limit the applicability of numerical discrete-fracture models in such cases.     

Analysis of a vertical dipole tracer test in highly fractured rock

The results of a vertical dipole tracer experiment performed in highly fractured rocks of the Clare Valley, South Australia, are presented. The injection and withdrawal piezometers were both screened over 3 m and were separated by 6 m (midpoint to midpoint). Due to the long screen length, several fracture sets were intersected, some of which do not connect the two piezometers. Dissolved helium and bromide were injected into the dipole flow field for 75 minutes, followed by an additional 510 minutes of flushing. The breakthrough of helium was retarded relative to bromide, as was expected due to the greater aqueous diffusion coefficient of helium. Also, only -25% of the total mass injected of both tracers was recovered. Modeling of the tracer transport was accomplished using an analytical one-dimensional flow and transport model for flow through a fracture with diffusion into the matrix. The assumptions made include: streamlines connecting the injection and withdrawal point can be modeled as a dipole of equal strength, flow along each streamline is one dimensional, and there is a constant Peclet number for each streamline. In contrast to many other field tracer studies performed in fractured rock, the actual travel length between piezometers was not known. Modeling was accomplished by fitting the characteristics of the tracer breakthrough curves (BTCs), such as arrival times of the peak concentration and the center of mass. The important steps were to determine the fracture aperture (240 microm) based on the parameters that influence the rate of matrix diffusion (this controls the arrival time of the peak concentration); estimating the travel distance (11 m) by fitting the time of arrival of the centers of mass of the tracers; and estimating fracture dispersivity (0.5 m) by fitting the times that the inflection points occurred on the front and back limbs of the BTCs. This method works even though there was dilution in the withdrawal well, the amount of which can be estimated by determining the value that the modeled concentrations need to be reduced to fit the data (approximately 50%). The use of two tracers with different diffusion coefficients was not necessary, but it provides important checks in the modeling process because the apparent retardation between the two tracers is evidence of matrix diffusion and the BTCs of both tracers need to be accurately modeled by the best fit parameters.     

Dispersion dependence on retardation in a real fracture geometry using lattice-gas cellular automaton

Fractures have been recently identified in potential host rock for high level nuclear waste disposal, like indurated argilite formations. These fractures appear as potential rapid pathways for radionuclides transport and hydrodynamic properties of the transport inside these systems must thus be characterized. Miscible non-sorbing and sorbing tracers displacements were performed on a 2-D model derived from a real fracture geometry observed in the Tournemire argilite formation with a lattice-gas cellular automaton (LGA). LGA was shown to easily handle the complex geometry of such a fracture. The numerical breakthrough curves obtained were inverted with the 1-D CDE and MIM transport models. Two main conclusions were drawn: (i) at the length scale of the study, the non-sorbing tracer transport in our fracture geometry was more accurately interpreted in terms of the MIM model rather than in terms of the classical CDE model; (ii) in order to correctly model the sorbing tracers migration, the hydrodynamic dispersion coefficient value was found to increase with the increase of the retardation factor. A semi-empirical relation based on the Taylor–Aris theory was then used to describe this dependency.     

Inferring Heterogeneity in Aquitards Using High-Resolution δD and δ18O Profiles

Vertical depth profiles of pore water isotopes (δD and δ¹⁸O) in clay-rich aquitards have been used to show that solute transport is dominated by molecular diffusion, to define the timing of geologic events, and to estimate vertical hydraulic conductivity. The interpretation of the isotopic profiles in these studies was based on pore water samples collected from piezometers installed in nests (typically 4 to 15 piezometers) over depths of 10 to 80 m. Data from piezometer nests generally have poor vertical resolution (meters), raising questions about their capacity to reveal the impact of finer scale heterogeneities such as permeable sand bodies or fractured till zones on solute transport. Here, we used high-resolution (30-cm) depth profiles of δD and δ¹⁸O from two continuously cored boreholes in a till aquitard to provide new insights into the effects of sand bodies on solute transport. High-resolution core-derived profiles indicate that such heterogeneities can cause major deviations from one-dimensional diffusion profiles. Further, comparison of piezometer-measured values with best-fit diffusion trends shows subtle deviations, suggesting the presence of heterogeneities that should not be ignored. High-resolution profiles also more clearly defined the contact between the highly fractured oxidized zone and the underlying unoxidized zone than the piezometers.     

Are Visible Fractures Accurate Predictors of Flow and Mass Transport in Fractured Till?

Tracer experiments conducted in the laboratory on undisturbed core samples (<7.3-cm-diameter) have been a standard method for estimating hydraulic and transport properties of fractured till since the 1980s. This study assesses the relationship between visible fractures on the top and bottom of core samples and the resulting hydraulic and mass transport properties of the core. We hypothesized that more visible fractures would indicate the presence of a well-connected fracture network, leading to greater hydraulic conductivity (K) values and earlier chemical breakthrough times. To test this hypothesis, water flow and bromide (Br-) tracer experiments were performed on 10, 16-cm diameter, 16-cm-tall samples of fractured Dows Formation till from central Iowa. Visually identifiable fractures were present on the top and bottom of every sample. Results indicate that the visual identification of fractures does not predict a connected fracture network, as some samples produced breakthrough curves showing rapid first arrival times and shapes characteristic of solute transport in a fractured medium, while others appeared similar to an unfractured medium. No correlation was found between the number of visible fractures and K (Pearson's r = 0.25), or Br- first arrival time (r = −0.33), but a strong negative correlation between K and first arrival time (r = −0.92). Results indicate that the sample volume was not large enough to reliably contain a connected fracture network. Thus, testing large volumes of till at the field scale coupled with fracture-flow modeling likely represents the best approach for estimating hydraulic and mass transport properties for fractured till.     

An evaluation of conditioning data for solute transport prediction

The large and diverse body of subsurface characterization data generated at a field research site near Oyster, Virginia, provides a unique opportunity to test the impact of conditioning data of various types on predictions of flow and transport. Bromide breakthrough curves (BTCs) were measured during a forced-gradient local-scale injection experiment conducted in 1999. Observed BTCs are available at 140 sampling points in a three-dimensional array within the transport domain. A detailed three-dimensional numerical model is used to simulate breakthrough curves at the same locations as the observed BTCs under varying assumptions regarding the character of hydraulic conductivity spatial distributions, and variable amounts and types of conditioning data. We present comparative results of six cases ranging from simple (deterministic homogeneous models) to complex (stochastic indicator simulation conditioned to cross-borehole geophysical observations). Quantitative measures of model goodness-of-fit are presented. The results show that conditioning to a large number of small-scale measurements does not significantly improve model predictions, and may lead to biased or overly confident predictions. However, conditioning to geophysical interpretations with larger spatial support significantly improves the accuracy and precision of model predictions. In all cases, the effects of model error appear to be significant in relation to parameter uncertainty.     

A passive-discrete water sampler for monitoring seepage

This paper presents the design of the passive-discrete water sampler (PDWS) which has been developed to facilitate investigations of flow partitioning in fractured rocks. The PDWS continuously isolates seeping water into discrete samples while monitoring the seepage rate. The PDWS was used in a flow and transport experiment that investigated fracture-matrix interactions. During the experiment, a mix of conservative tracers with significantly different diffusion coefficients (lithium bromide [LiBr] and pentafluorobenzoic acid [PFBA]) was introduced along a fault located in fractured tuffs, and water seeping through the lower end of the fault was collected by the PDWS and analyzed for tracer concentrations. Preliminary results from this investigation show that samples of effluent captured by the PDWS effectively retained temporal changes in the chemical signature, while providing seepage rates.     

Gas tracer transport in a heterogeneous fracture in two-phase flow conditions. Experimental and modeling results

Large amounts of gas can result from anaerobic corrosion of metals and from chemical and biological degradation of organic substances in underground repositories for radioactive waste. Gas generation may lead to the formation of a buoyant gas phase bubble (i.e. zone with increased gas saturation surrounded by water) and to the migration of radioactive gaseous species. In this situation, gaseous species migration is controlled by (1) advection, dispersion and diffusion within the gas bubble, and (2) dissolution in the water surrounding the gas bubble and diffusion of the dissolved species away from the interface. A number of gas tracer tests were performed in the framework of the GAs Migration (GAM) project to study the role played by dissolution/diffusion phenomena in gas transport. Tracers were selected to display a large range of solubility and diffusion coefficients, which should have led to significant chromatographic separation in the breakthrough curves (BTCs) of the tracers. However, measured BTCs displayed much smaller chromatographic separation than expected. These curves were interpreted using (1) a numerical model of multiphase flow and tracer transport in the fracture plane and diffusion into the immobile water, and (2) a simple two box model. Results showed that dissolution/diffusion into immobile water regions played a small role, and tailing appears to have been largely controlled by diffusion into dead gas volumes, such as boreholes.     

Retardation of organic contaminants in natural fractures in chalk

Transport of a conservative compound and two sorbing compounds through fractured chalk was studied using flow-through columns consisting of chalk cores with a single subvertical fracture. Two types of chalk matrix were compared, an oxidized white chalk with low organic carbon content (0.2%), and a gray chalk with a higher organic carbon content (1.3%). Initial rapid breakthrough followed by a delayed approach to a relative concentration of unity for the conservative compound (2,6–difluorobenzoic acid [DFBA]) was clear evidence for diffusion into the porous chalk matrix. Matrix diffusion of DFBA was apparently much greater in the gray chalk columns than in the white chalk columns. Breakthrough curves (BTCs) of the sorbing compounds (2,4,6–tri-bromophenol [TBP] and ametryn [AME]) were retarded in all cases as compared to the conservative compound. Sorption retardation was far greater in the gray chalk as compared with the white chalk, in good agreement with results from batch sorption experiments. BTCs for the conservative compound were relatively nonhysteretic for both white and gray chalk columns. In contrast, BTCs for the sorbing compounds were hysteretic in all cases, demonstrating that sorption was not at equilibrium before desorp-tion began. These experiments suggest that on a field scale, transport of contaminants through fractures in chalk and other fractured porous media will be attenuated by diffusion and sorption into the matrix.     

A new scheme for numerical modelling of flow and transport processes in 3D fractured porous media

The objective of this work is to develop a new numerical approach for the three-dimensional modelling of flow and transient solute transport in fractured porous media which would provide an accurate and efficient treatment of 3D complex geometries and inhomogeneities. For this reason, and in order to eliminate as much as possible the number of degrees of freedom, the fracture network, fractures and their intersections, are solved with a coupled 2D–1D model while the porous matrix is solved independently with a 3D model. The interaction between both models is accounted for by a coupling iterative technique. In this way it is possible to improve efficiency and reduce CPU usage by avoiding 3D mesh refinements of the fractures. The approach is based on the discrete-fracture model in which the exact geometry and location of each fracture in the network must be provided as an input. The formulation is based on a multidimensional coupling of the boundary element method-multidomain (BEM-MD) scheme for the flow and boundary element dual reciprocity method-multidomain (BE-DRM-MD) scheme for the transport. Accurate results and high efficiency have been obtained and are reported in this paper.     

Experiment and Simulation of Non-Reactive Solute Transport in Porous Media

To more accurately predict the migration behavior of pollutants in porous media, we conduct laboratory scale experiments and model simulation. Aniline (AN) is used in one-dimensional soil column experiments designed under various media and hydrodynamic conditions. The advection-dispersion equation (ADE) and the continuous-time random walk (CTRW) were used to simulate the breakthrough curves (BTCs) of the solute transport. The results show that the media and hydrodynamic conditions are two important factors affecting solute transport and are related to the degree of non-Fickian transport. The simulation results show that CTRW can more effectively describe the non-Fickian phenomenon in the solute transport process than ADE. The sensitive parameter in the CTRW simulation process is , which can reflect the degree of non-Fickian diffusion in the solute transport. Understanding the relationship of with velocity and media particle size is conducive to improving the reactive solute transport model. The results of this study provide a theoretical basis for better prediction of pollutant transport in groundwater.     

Investigation of Small‐Scale Preferential Flow with a Forced‐Gradient Tracer Test

A new tracer experiment (referred to as MADE‐5) was conducted at the well‐known Macrodispersion Experiment (MADE) site to investigate the influence of small‐scale mass‐transfer and dispersion processes on well‐to‐well transport. The test was performed under dipole forced‐gradient flow conditions and concentrations were monitored in an extraction well and in two multilevel sampler (MLS) wells located at 6, 1.5, and 3.75 m from the source, respectively. The shape of the breakthrough curve (BTC) measured at the extraction well is strongly asymmetric showing a rapidly arriving peak and an extensive late‐time tail. The BTCs measured at seven different depths in the two MLSs are radically different from one another in terms of shape, arrival times, and magnitude of the concentration peaks. All of these characteristics indicate the presence of a complex network of preferential flow pathways controlling solute transport at the test site. Field‐experimental data were also used to evaluate two transport models: a stochastic advection‐dispersion model (ADM) based on conditional multivariate Gaussian realizations of the hydraulic conductivity field and a dual‐domain single‐rate (DDSR) mass‐transfer model based on a deterministic reconstruction of the aquifer heterogeneity. Unlike the stochastic ADM realizations, the DDSR accurately predicted the magnitude of the concentration peak and its arrival time (within a 1.5% error). For the multilevel BTCs between the injection and extraction wells, neither model reproduced the observed values, indicating that a high‐resolution characterization of the aquifer heterogeneity at the subdecimeter scale would be needed to fully capture 3D transport details.     

Modelling of solute transport in rivers under different flow rates: A case study without transient storage

A methodology to derive solute transport models at any flow rate is presented. The novelty of the proposed approach lies in the assessment of uncertainty of predictions that incorporate parameterisation based on flow rate. A simple treatment of uncertainty takes into account heteroscedastic modelling errors related to tracer experiments performed over a range of flow rates, as well as the uncertainty of the observed flow rates themselves. The proposed approach is illustrated using two models for the transport of a conservative solute: a physically based, deterministic, advection-dispersion model (ADE), and a stochastic, transfer function based, active mixing volume model (AMV). For both models the uncertainty of any parameter increases with increasing flow rate (reflecting the heteroscedastic treatment of modelling errors at different observed flow rates), but in contrast the uncertainty of travel time, computed from the predicted model parameters, was found to decrease with increasing flow rate.     

Using PHREEQC to simulate solute transport in fractured bedrock

The geochemical computer model PHREEQC can simulate solute transport in fractured bedrock aquifers that can be conceptualized as dual-porosity flow systems subject to one-dimensional advective-dispersive transport in the bedrock fractures and diffusive transport in the bedrock matrix. This article demonstrates how the physical characteristics of such flow systems can be parameterized for use in PHREEQC, it provides a method for minimizing numerical dispersion in PHREEQC simulations, and it compares PHREEQC simulations with results of an analytical solution. The simulations assumed a dual-porosity conceptual model involving advective-reactive-dispersive transport in the mobile zone (bedrock fracture) and diffusive-reactive transport in the immobile zone (bedrock matrix). The results from the PHREEQC dual-porosity transport model that uses a finite-difference approach showed excellent agreement compared with an analytical solution.     

Matrix diffusion-derived plume attenuation in fractured bedrock

Matrix diffusion can attenuate the rate of plume migration in fractured bedrock relative to the rate of ground water flow for both conservative and nonconservative solutes of interest. In a system of parallel, equally spaced constant aperture fractures subject to steady-state ground water flow and an infinite source width, the degree of plume attenuation increases with time and travel distance, eventually reaching an asymptotic level. The asymptotic degree of plume attenuation in the absence of degradation can be predicted by a plume attenuation factor, beta, which is readily estimated as R' (phi(m)/phi(f)), where R' is the retardation factor in the matrix, phi(m) is the matrix porosity, and phi(f) is the fracture porosity. This dual-porosity relationship can also be thought of as the ratio of primary to secondary porosity. Beta represents the rate of ground water flow in fractures relative to the rate of plume advance. For the conditions examined in this study, beta increases with greater matrix porosity, greater matrix fraction organic carbon, larger fracture spacing, and smaller fracture aperture. These concepts are illustrated using a case study where dense nonaqueous phase liquid in fractured sandstone produced a dissolved-phase trichloroethylene (TCE) plume approximately 300 m in length. Transport parameters such as matrix porosity, fracture porosity, hydraulic gradient, and the matrix retardation factor were characterized at the site through field investigations. In the fractured sandstone bedrock examined in this study, the asymptotic plume attenuation factors (beta values) for conservative and nonconservative solutes (i.e., chloride and TCE) were predicted to be approximately 800 and 12,210, respectively. Quantitative analyses demonstrate that a porous media (single-porosity) solute transport model is not appropriate for simulating contaminant transport in fractured sandstone where matrix diffusion occurs. Rather, simulations need to be conducted with either a discrete fracture model that explicitly incorporates matrix diffusion, or a dual-continuum model that accounts for mass transfer between mobile and immobile zones. Simulations also demonstrate that back diffusion from the matrix to fractures will likely be the time-limiting factor in reaching ground water cleanup goals in some fractured bedrock environments.     

Transect study on solute transport in a macroporous soil

Solute transport experiments using a non-reactive tracer were conducted on short, undisturbed, saturated columns of a sandy loam soil. All columns, 20 cm in diameter and 20 cm long, were collected along a transect of 35 m. Most of the soil columns had pre-existing macropores. The columns were leached at a steady flow-rate under ponding conditions. The resulting breakthrough curves (BTCs) showed a large heterogeneity. Several of the BTCs displayed early breakthrough and long tailing. All the data were interpreted in terms of dimensional time moments, the classical convection-dispersion equation (CDE) and the mobile-immobile transport model (MIM). Experimental time moments were found to vary significantly among the different BTCs. Analysis of the time moments also revealed that the variance of the field-scale BTC was several times larger than the average of the local-scale variance. The pore water velocity v and dispersion coefficient D were obtained by fitting the CDE to the local-scale BTCs, resulting in an average dispersivity of 7·4 cm. Frequency distributions for the CDE parameters v and D were equally well described by a normal or log-normal probability density function (pdf). When a log-normal pdf for D is considered, the variance of the log_e transformed D values (σ_{ln D}²) was found to be 2·1. For the MIM model, two additional parameters were fitted: the fraction of mobile water, θ_m/θ, and the first-order mass transfer coefficient, α. The MIM was more successful in describing the data than the CDE transport model. For the MIM model, the average dispersivity was about 2 cm. The MIM parameters v, D and θ_m/θ were best described by a log-normal pdf rather than a normal pdf. Only the parameter α was better described by a normal pdf. Mobile water fractions, θ_m/θ ranged from 0·01 to 0·98, with a mean of 0·43 (based on a log-normal pdf). When the CDE and MIM were applied to the data, the fitted pore water velocities, v, compared favourably with the effective pore water velocities, v_eff, obtained from moment analysis.     

An efficient numerical model for incompressible two-phase flow in fractured media

Various numerical methods have been used in the literature to simulate single and multiphase flow in fractured media. A promising approach is the use of the discrete-fracture model where the fracture entities in the permeable media are described explicitly in the computational grid. In this work, we present a critical review of the main conventional methods for multiphase flow in fractured media including the finite difference (FD), finite volume (FV), and finite element (FE) methods, that are coupled with the discrete-fracture model. All the conventional methods have inherent limitations in accuracy and applications. The FD method, for example, is restricted to horizontal and vertical fractures. The accuracy of the vertex-centered FV method depends on the size of the matrix gridcells next to the fractures; for an acceptable accuracy the matrix gridcells next to the fractures should be small. The FE method cannot describe properly the saturation discontinuity at the matrix–fracture interface. In this work, we introduce a new approach that is free from the limitations of the conventional methods. Our proposed approach is applicable in 2D and 3D unstructured griddings with low mesh orientation effect; it captures the saturation discontinuity from the contrast in capillary pressure between the rock matrix and fractures. The matrix–fracture and fracture–fracture fluxes are calculated based on powerful features of the mixed finite element (MFE) method which provides, in addition to the gridcell pressures, the pressures at the gridcell interfaces and can readily model the pressure discontinuities at impermeable faults in a simple way. To reduce the numerical dispersion, we use the discontinuous Galerkin (DG) method to approximate the saturation equation. We take advantage of a hybrid time scheme to alleviate the restrictions on the size of the time step in the fracture network. Several numerical examples in 2D and 3D demonstrate the robustness of the proposed model. Results show the significance of capillary pressure and orders of magnitude increase in computational speed compared to previous works.     

Matching solute breakthrough with deterministic and stochastic aquifer models

Two different deterministic and two alternative stochastic (i.e., geostatistical) approaches to modeling the distribution of hydraulic conductivity (K) in a nonuniform (sigma2ln(K)) = 0.29) glacial sand aquifer were used to explore the influence of conceptual model selection on simulations of three-dimensional tracer movement. The deterministic K models employed included a homogeneous effective K and a perfectly stratified 14 layer model. Stochastic K models were constructed using sequential Gaussian simulation and sequential i ndicator simulation conditioned to available K values estimated from measured grain size distributions. Standard simulation software packages MODFLOW, MT3DMS, and MODPATH were used to model three-dimensional ground water flow and transport in a field tracer test, where a pulse of bromide was injected through an array of three fully screened wells and extracted through a single fully screened well approximately 8 m away. Agreement between observed and simulated transport behavior was assessed through direct comparison of breakthrough curves (BTCs) and selected breakthrough metrics at the extraction well and at 26 individual multilevel sample ports distributed irregularly between the injection and extraction wells. Results indicate that conceptual models incorporating formation variability are better able to capture observed breakthrough behavior. Root mean square (RMS) error of the deterministic models bracketed the ensemble mean RMS error of stochastic models for simulated concentration vs. time series, but not for individual BTC characteristic metrics. The spatial variability models evaluated here may be better suited to simulating breakthrough behavior measured in wells screened over large intervals than at arbitrarily distributed observation points within a nonuniform aquifer domain.     

Stochastic methods in hydraulics and hydrology of streamflow

Stochastic methods in hydraulics and hydrology of streamflow are presented. The hydraulics part consists of mechanics of streamflow and sediment transport. A technique presented herein enables one to analyze a limited amount of field data to determine the stochastic structure of irregular stream geometry so that cross-sections and slopes of a stream may be simulated wherever, or as many as, needed. It provides the rational basis of efficient use, interpolation, and extrapolation of field data of irregular stream geometry for any studies to understand and control transport processes in streams. Stochastic modelings of motion of a single sediment particle, either in suspension or on the stream bed, help in understanding the complex mechanism governing sediment transport and, hence, improving techniques for calculating the spatial distribution and transport rate of sediment. For practical applications, however, the technique combining the stochastic and deterministic methods should be most effective.In the hydrology part, Markov and non-Markov models are presented which may be used to simulate streamflow data. Markov models, which dominated stochastic hydrology in the past, have short memories and, therefore, cannot preserve or simulate long-term persistence characterizing physiscal streamflows. Non-Markov models which are currently being developed, and may or may not belong to the Brownian domain, have very long or infinite memories.This paper is dedicated to the idea of coupling the stochastic and deterministic methods in hydraulics and hydrology, so that the two methods may contribute their strengths while complementing each other for their weaknesses.