Transport in chemically and mechanically heterogeneous porous media. I: Theoretical development of region-averaged equations for slightly compressible single-phase flow

Transport processes in heterogeneous porous media are often treated in terms of one-equation models. Such treatment assumes that the velocity, pressure, temperature, and concentration can be represented in terms of a single large-scale averaged quantity in regions having significantly different mechanical, thermal, and chemical properties. In this paper we explore the process of single-phase flow in a two-region model of heterogeneous porous media. The region-averaged equations are developed for the case of a slightly compressible flow which is an accurate representation for a certain class of liquid-phase flows. The analysis leads to a pair of transport equations for the region averaged pressures that are coupled through a classic exchange term, in addition to being coupled by a diffusive cross effect. The domain of validity of the theory has been identified in terms of a series of length and timescale constraints.In Part II the theory is tested, in the absence of adjustable parameters, by comparison with numerical experiments for transient, slightly compressible flow in both stratified and nodular models of heterogeneous porous media. Good agreement between theory and experiment is obtained for nodular and stratified systems, and effective transport coefficients for a wide range of conditions are presented on the basis of solutions of the three closure problems that appear in the theory. Part III of this paper deals with the principle of large-scale mechanical equilibrium and the region-averaged form of Darcy's law. This form is necessary for the development and solution of the region-averaged solute transport equations that are presented in Part IV. Finally, in Part V we present results for the dispersion tensors and the exchange coefficient associated with the two-region model of solute transport with adsorption.     

Modeling non-equilibrium mass transport in biologically reactive porous media

We develop a one-equation non-equilibrium model to describe the Darcy-scale transport of a solute undergoing biodegradation in porous media. Most of the mathematical models that describe the macroscale transport in such systems have been developed intuitively on the basis of simple conceptual schemes. There are two problems with such a heuristic analysis. First, it is unclear how much information these models are able to capture; that is, it is not clear what the model's domain of validity is. Second, there is no obvious connection between the macroscale effective parameters and the microscopic processes and parameters. As an alternative, a number of upscaling techniques have been developed to derive the appropriate macroscale equations that are used to describe mass transport and reactions in multiphase media. These approaches have been adapted to the problem of biodegradation in porous media with biofilms, but most of the work has focused on systems that are restricted to small concentration gradients at the microscale. This assumption, referred to as the local mass equilibrium approximation, generally has constraints that are overly restrictive. In this article, we devise a model that does not require the assumption of local mass equilibrium to be valid. In this approach, one instead requires only that, at sufficiently long times, anomalous behaviors of the third and higher spatial moments can be neglected; this, in turn, implies that the macroscopic model is well represented by a convection–dispersion–reaction type equation. This strategy is very much in the spirit of the developments for Taylor dispersion presented by Aris (1956). On the basis of our numerical results, we carefully describe the domain of validity of the model and show that the time-asymptotic constraint may be adhered to even for systems that are not at local mass equilibrium.     

Transport of nonsorbing solutes in a streambed with periodic bedforms

Previous studies of hyporheic zone focused largely on the net mass transfer of solutes between stream and streambed. Solute transport within the bed has attracted less attention. In this study, we combined flume experiments and numerical simulations to examine solute transport processes in a streambed with periodic bedforms. Solute originating from the stream was subjected to advective transport driven by pore water circulation due to current–bedform interactions as well as hydrodynamic dispersion in the porous bed. The experimental and numerical results showed that advection played a dominant role at the early stage of solute transport, which took place in the hyporheic zone. Downward solute transfer to the deep ambient flow zone was controlled by transverse dispersion at the later stage when the elapsed time exceeded the advective transport characteristic time t_c (= L/u_c with L being the bedform length and u_c the characteristic pore water velocity). The advection-based pumping exchange model was found to predict reasonably well solute transfer between the overlying water and streambed at the early stage but its performance deteriorated at the later stage. With dispersion neglected, the pumping exchange model underestimated the long-term rate and total mass of solute transfer from the overlying water to the bed. Therefore both advective and dispersive transport components are essential for quantification of hyporheic exchange processes.     

A method to solve the advection-dispersion equation with a kinetic adsorption isotherm

This study deals with a method to solve the transport equations for a kinetically adsorbing solute in a porous medium with spatially varying velocity field and dispersion coefficients. Making use of the stochastic nature of a first-order kinetic process, we show that the advection-dispersion equation and the adsorption isotherm can be decoupled. Once the solution for a non-adsorbing solute is known, the method provides an exact solution for the kinetically adsorbing solute. The method is worked out in four examples. In particular we demonstrate how the method can be applied simultaneously with a numerical transport code: the advective-dispersive transport is computed numerically, whereas kinetic effects are incorporated analytically. The proposed approach may be useful in field scale applications with complex flow patterns.     

Stochastic analysis of biodegradation fronts in one-dimensional heterogeneous porous media

We consider a one-dimensional model biodegradation system consisting of two reaction–advection equations for nutrient and pollutant concentrations and a rate equation for biomass. The hydrodynamic dispersion is ignored. Under an explicit condition on the decay and growth rates of biomass, the system can be approximated by two component models by setting biomass kinetics to equilibrium. We derive closed form solutions for constant speed traveling fronts for the reduced two component models and compare their profiles in homogeneous media. For a spatially random velocity field, we introduce travel time and study statistics of degradation fronts via representations in terms of the travel time probability density function (pdf) and the traveling front profiles. The travel time pdf does not vary with the nutrient and pollutant concentrations and only depends on the random water velocity. The traveling front profiles are expressed analytically or semi-analytically as functions of the travel time. The problem of nonlinear transport by a random velocity reduces to two subproblems: one being nonlinear transport by a known (unit) velocity, and the other being linear (advective) transport by a random velocity. The approach is illustrated through some examples where the randomness in velocity stems from the spatial variability of porosity.     

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.     

Laplace transform solutions for solute transport in fissured aquifers

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

Shear dispersion in a fracture with porous walls

We present an analytical expression for the shear dispersion during solute transport in a coupled fracture–matrix system. The dispersion coefficient is obtained in a fracture with porous walls by taking into account an accurate boundary condition at the interface between the matrix and fracture, and the results were compared with those in a non-coupled system. The analysis presented identifies three regimes: diffusion-dominated, transition, and advection-dominated. The results showed that it is important to consider the exchange of solute between the fracture and matrix in development of the shear dispersion coefficient for the transition and advection-dominated regimes. The new dispersion coefficient is obtained by imposing the continuity of concentrations and mass fluxes along the porous walls. The resulting equivalent transport equation revealed that the effective velocity in a fracture increases while the dispersion coefficient decreases due to mass transfer between the matrix and fracture. A larger effective advection term leads to greater storage of mass in the matrix as compared with the classical double-porosity model with a non-coupled dispersion coefficient. The findings of this study can be used for modeling of tracer tests as well as fate, transport, and remediation of groundwater contaminants in fractured rocks.     

Computational issues in the determination of solute discharge moments and implications for comparison to analytical solutions

Solute discharge moments (mean and variance) are computed using numerical modeling of flow and advective transport in two-dimensional heterogeneous aquifers and are compared to theoretical results. The solute discharge quantifies the temporal evolution of the total contaminant mass crossing a certain compliance boundary. In addition to analyzing the solute discharge moments within a classical absolute dispersion framework, we also analyze relative dispersion formulation, whereby plume meandering (deviation from mean flow path caused by velocity variations at scales larger than plume size) is removed. This study addresses some important issues related to the computation of solute discharge moments from random walk particle tracking experiments, and highlights some of the important differences between absolute and relative dispersion frameworks. Relative dispersion formulation produces maximum uncertainty that coincides with the peak mean discharge. Absolute dispersion, however, results in earlier arrival of the uncertainty peak as compared to the first moment peak. Simulations show that the standard deviation of solute discharge in a relative dispersion framework requires increasingly large temporal sampling windows to smooth out some of the large fluctuations in breakthrough curves associated with advective transport. Using smoothing techniques in particle tracking to distribute the particle mass over a volume rather than at a point significantly reduces the noise in the numerical simulations and removes the need to use large temporal windows. Same effect can be obtained by adding a local dispersion process to the particle tracking experiments used to model advective transport. The effect of the temporal sampling window bears some relevance and important consequences for evaluating risk-related parameters. The expected value of peak solute discharge and its standard deviation are very sensitive to this sampling window and so will be the risk distribution relying on such numerical models.     

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.     

Solute transport routing in a small stream

Abstract

The impact of pollution incidents on rivers and streams may be predicted using mathematical models of solute transport. Practical applications require an analytical or numerical solution to a governing solute mass balance equation together with appropriate values of relevant transport coefficients under the flow conditions of interest. This paper considers two such models, namely those proposed by Fischer and by Singh and Beck, and compares their performances using tracer data from a small stream in Edinburgh, UK. In calibrating the models, information on the magnitudes and the flow rate dependencies of the velocity and the dispersion coefficients was generated. The dispersion coefficient in the stream ranged between 0.1 and 0.9 m²/s for a flow rate range of 13–437 L/s. During calibration it was found that the Singh and Beck model fitted the tracer data a little better than the Fischer model in the majority of cases. In a validation exercise, however, both models gave similarly good predictions of solute transport at three different flow rates.     

Modeling preasymptotic transport in flows with significant inertial and trapping effects – The importance of velocity correlations and a spatial Markov model

We study solute transport in a periodic channel with a sinusoidal wavy boundary when inertial flow effects are sufficiently large to be important, but do not give rise to turbulence. This configuration and setup are known to result in large recirculation zones that can act as traps for solutes; these traps can significantly affect dispersion of the solute as it moves through the domain. Previous studies have considered the effect of inertia on asymptotic dispersion in such geometries. Here we develop an effective spatial Markov model that aims to describe transport all the way from preasymptotic to asymptotic times. In particular we demonstrate that correlation effects must be included in such an effective model when Péclet numbers are larger than O(100) in order to reliably predict observed breakthrough curves and the temporal evolution of second centered moments. For smaller Péclet numbers correlation effects, while present, are weak and do not appear to play a significant role. For many systems of practical interest, if Reynolds numbers are large, it may be typical that Péclet numbers are large also given that Schmidt numbers for typical fluids and solutes can vary between 1 and 500. This suggests that when Reynolds numbers are large, any effective theories of transport should incorporate correlation as part of the upscaling procedure, which many conventional approaches currently do not do. We define a novel parameter to quantify the importance of this correlation. Next, using the theory of CTRWs we explain a to date unexplained phenomenon of why dispersion coefficients for a fixed Péclet number increase with increasing Reynolds number, but saturate above a certain value. Finally we also demonstrate that effective preasymptotic models that do not adequately account for velocity correlations will also not predict asymptotic dispersion coefficients correctly.     

Uncertainty propagation of hydrodispersive transfer in an aquifer: an illustration of one-dimensional contaminant transport with slug injection

It is evident that the hydrodynamic dispersion coefficient and linear flow velocity dominate solute transport in aquifers. Both of them play important roles characterizing contaminant transport. However, by definition, the parameter of contaminant transport cannot be measured directly. For most problems of contaminant transport, a conceptual model for solute transport generally is established to fit the breakthrough curve obtained from field testing, and then suitable curve matching or the inverse solution of a theoretical model is used to determine the parameter. This study presents a one-dimensional solute transport problem for slug injection. Differential analysis is used to analyze uncertainty propagation, which is described by the variance and mean. The uncertainties of linear velocity and hydrodynamic dispersion coefficient are, respectively, characterized by the second-power and fourth-power of the length scale multiplied by a lumped relationship of variance and covariance of system parameters, i.e. the Peclet number and arrival time of maximum concentration. To validate the applicability for evaluating variance propagation in one-dimensional solute transport, two cases using field data are presented to demonstrate how parametric uncertainty can be caught depending on the manner of sampling.     

Modeling plume behavior for nonlinearly sorbing solutes in saturated homogeneous porous media

Transport of a sorbing solute in a two-dimensional steady and uniform flow field is modeled using a particle tracking random walk method. The solute is initially introduced from an instantaneous point source. Cases of linear and nonlinear sorption isotherms are considered. Local pore velocity and mechanical dispersion are used to describe the solute transport mechanisms at the local scale. The numerical simulation of solute particle transport yields the large scale behavior of the solute plume. Behavior of the plume is quantified in terms of the center-of-mass displacement distance, relative velocity of the center-of-mass, mass breakthrough curves, spread variance, and longitudinal skewness. The nonlinear sorption isotherm affects the plume behavior in the following way relative to the linear isotherm: (1) the plume velocity decreases exponentially with time; (2) the longitudinal variance increases nonlinearly with time; (3) the solute front is steepened and tailing is enhanced     

Multi-block lattice Boltzmann simulations of solute transport in shallow water flows

We report a two-dimensional multi-block lattice Boltzmann model for solute transport in shallow water flows, which is developed based on the advection–diffusion equation for mass transport and the shallow water equations for the flows. A weighting factor is included in the centered scheme for improved accuracy. The model is firstly verified by simulating three benchmark tests: wind-driven circulation in a dish-shaped lake, jet-forced flow in a circular basin, and flow formed by two parallel streams containing different uniform concentrations at the same constant velocity; and then it is applied to a practical wind-induced flow, Baiyangdian Lake, which is characterized by irregular geometries and complex bathymetries. The numerical results have shown that the model is able to produce accurate and detailed results for both water flows and solute transport, which is attractive, especially for flows in narrow zones of practical terrains and certain areas with largely varying pollutant concentrations.