Discontinuous Galerkin methods for simulating bioreactive transport of viruses in porous media

Primal discontinuous Galerkin (DG) methods are formulated to solve the transport equations for modeling migration and survival of viruses with kinetic and equilibrium adsorption in porous media. An entropy analysis is conducted to show that DG schemes are numerically stable and that the free energy of a DG approximation decreases with time in a manner similar to the exact solution. Combining results for free and attached virus concentrations, we establish optimal a priori error estimates for the coupled partial and ordinary differential equations of virus transport. Numerical results suggest that DG can treat bioreactive transport of viruses over a wide range of modeling parameters, including both advection- and dispersion-dominated problems. In addition, it is shown that DG can sharply capture local phenomena of virus transport with dynamic mesh adaptation.     

A connection between the Lagrangian stochastic–convective and cumulant expansion approaches for describing solute transport in heterogeneous porous media

The equation describing the ensemble-average solute concentration in a heterogeneous porous media can be developed from the Lagrangian (stochastic–convective) approach and from a method that uses a renormalized cumulant expansion. These two approaches are compared for the case of steady flow, and it is shown that they are related. The cumulant expansion approach can be interpreted as a series expansion of the convolution path integral that defines the ensemble-average concentration in the Lagrangian approach. The two methods can be used independently to develop the classical form for the convection–dispersion equation, and are shown to lead to identical transport equations under certain simplifying assumptions. In the development of such transport equations, the cumulant expansion does not require a priori the assumption of any particular distribution for the Lagrangian displacements or velocity field, and does not require one to approximate trajectories with their ensemble-average. In order to obtain a second-order equation, the cumulant expansion method does require truncation of a series, but this truncation is done rationally by the development of a constraint in terms of parameters of the transport field. This constraint is less demanding than requiring that the distribution for the Lagrangian displacements be strictly Gaussian, and it indicates under what velocity field conditions a second-order transport equation is a reasonable approximation.     

Lattice Boltzmann Models for Flow and Transport in Saturated Karst

Flow and transport simulation in karst aquifers remains a significant challenge for the ground water modeling community. Darcy's law–based models cannot simulate the inertial flows characteristic of many karst aquifers. Eddies in these flows can strongly affect solute transport. The simple two-region conduit/matrix paradigm is inadequate for many purposes because it considers only a capacitance rather than a physical domain. Relatively new lattice Boltzmann methods (LBMs) are capable of solving inertial flows and associated solute transport in geometrically complex domains involving karst conduits and heterogeneous matrix rock. LBMs for flow and transport in heterogeneous porous media, which are needed to make the models applicable to large-scale problems, are still under development. Here we explore aspects of these future LBMs, present simple examples illustrating some of the processes that can be simulated, and compare the results with available analytical solutions. Simulations are contrived to mimic simple capacitance-based two-region models involving conduit (mobile) and matrix (immobile) regions and are compared against the analytical solution. There is a high correlation between LBM simulations and the analytical solution for two different mobile region fractions. In more realistic conduit/matrix simulation, the breakthrough curve showed classic features and the two-region model fit slightly better than the advection-dispersion equation (ADE). An LBM-based anisotropic dispersion solver is applied to simulate breakthrough curves from a heterogeneous porous medium, which fit the ADE solution. Finally, breakthrough from a karst-like system consisting of a conduit with inertial regime flow in a heterogeneous aquifer is compared with the advection-dispersion and two-region analytical solutions.     

Stochastic analysis of immiscible displacement of the fluids with arbitrary viscosities and its dependence on support scale of hydrological data

Stochastic analysis is commonly used to address uncertainty in the modeling of flow and transport in porous media. In the stochastic approach, the properties of porous media are treated as random functions with statistics obtained from field measurements. Several studies indicate that hydrological properties depend on the scale of measurements or support scales, but most stochastic analysis does not address the effects of support scale on stochastic predictions of subsurface processes. In this work we propose a new approach to study the scale dependence of stochastic predictions. We present a stochastic analysis of immiscible fluid–fluid displacement in randomly heterogeneous porous media. While existing solutions are applicable only to systems in which the viscosity of one phase is negligible compare with the viscosity of the other (water–air systems for example), our solutions can be applied to the immiscible displacement of fluids having arbitrarily viscosities such as NAPL–water and water–oil. Treating intrinsic permeability as a random field with statistics dependant on the permeability support scale (scale of measurements) we obtained, for one-dimensional systems, analytical solutions for the first moments characterizing unbiased predictions (estimates) of system variables, such as the pressure and fluid–fluid interface position, and we also obtained second moments, which characterize the uncertainties associated with such predictions. Next we obtained empirically scale dependent exponential correlation function of the intrinsic permeability that allowed us to study solutions of stochastic equations as a function of the support scale. We found that the first and second moments converge to asymptotic values as the support scale decreases. In our examples, the statistical moments reached asymptotic values for support scale that were approximately 1/10000 of the flow domain size. We show that analytical moment solutions compare well with the results of Monte Carlo simulations for moderately heterogeneous porous media, and that they can be used to study the effects of heterogeneity on the dynamics and stability of immiscible flow.     

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.     

A numerical Eulerian method of moment for solute transport in a nonstationary dual-porosity medium

An Eulerian perturbation approach was applied to develop a method of moment for solute transport in a nonstationary, fractured medium. The conceptualized fractured medium is described through a dual-porosity model. Stochastic governing equations for mean concentration and concentration covariance were analytically derived to the first-order accuracy of log-conductivity variance and solved with a numerical method––a finite difference method. The developed method is called a numerical Eulerian method of moment (NEMM). This method was compared with the stationary transport theory [Water Resour. Res. 36(7) (2000) 1665] for predicting mean concentration and its spatial moments. The comparison indicated that the two methods matched very well in predicting first and second spatial moments. NEMM solutions were also compared with Monte Carlo simulations for solute transport in stationary fractured media. The results of the two methods were consistent for calculating small log conductivity variance. The theory was then used to study effects of various parameters and nonstationarity of the medium on flow and transport processes. Results indicated that medium nonstationarity would significantly influence the solute transport process. The nonstationary transport theory relaxes many assumptions adopted in stationary theories and paves the way for applying the NEMM to many environmental projects, especially in analyzing uncertainty of solute transport.     

An ELLAM approximation for advective–dispersive transport with nonlinear sorption

We consider an Eulerian–Lagrangian localized adjoint method (ELLAM) applied to nonlinear model equations governing solute transport and sorption in porous media. Solute transport in the aqueous phase is modeled by standard advection and hydrodynamic dispersion processes, while sorption is modeled with a nonlinear local-equilibrium model. We present our implementation of finite volume ELLAM (FV-ELLAM) and finite element (FE-ELLAM) discretizations to the reactive transport model and evaluate their performance for several test problems containing self-sharpening fronts.     

Analytical Solutions for Water Flow and Solute Transport in the Unsaturated Zone

Analytical solutions for the water flow and solute transport equations in the unsaturated zone are presented. We use the Broadbridge and White nonlinear model to solve the Richards’ equation for vertical flow under a constant infiltration rate. Then we extend the water flow solution and develop an exact parametric solution for the advection-dispersion equation. The method of characteristics is adopted to determine the location of a solute front in the unsaturated zone. The dispersion component is incorporated into the final solution using a singular perturbation method. The formulation of the analytical solutions is simple, and a complete solution is generated without resorting to computationally demanding numerical schemes. Indeed, the simple analytical solutions can be used as tools to verify the accuracy of numerical models of water flow and solute transport. Comparison with a finite-element numerical solution indicates that a good match for the predicted water content is achieved when the mesh grid is one-fourth the capillary length scale of the porous medium. However, when numerically solving the solute transport equation at this level of discretization, numerical dispersion and spatial oscillations were significant.     

Multicomponent competitive monovalent cation exchange in hierarchical porous media with multimodal reactive mineral facies

This paper presents a stochastic model for multicomponent competitive monovalent cation exchange in hierarchical porous media. Reactive transport in porous media is highly sensitive to heterogeneities in physical and chemical properties, such as hydraulic conductivity (K), and cation exchange capacity (CEC). We use a conceptual model for multimodal reactive mineral facies and develop a Eulerian-based stochastic theory to analyze the transport of multiple cations in heterogeneous media with a hierarchical organization of reactive minerals. Numerical examples investigate the retardation factors and dispersivities in a chemical system made of three monovalent cations (Na⁺, K⁺, and Cs⁺). The results demonstrate how heterogeneity influences the transport of competitive monovalent cations, and highlight the importance of correlations between K and CEC. Further sensitivity analyses are presented investigating how the dispersion and retardation of each cation are affected by the means, variances, and integral scales of K and CEC. The volume fraction of organic matter is shown to be another important parameter. The Eulerian stochastic framework presented in this work clarifies the importance of each system parameters on the migration of cation plumes in formations with hierarchical organization of facies types. Our stochastic approach could be used as an alternative to numerical simulations for 3D reactive transport in hierarchical porous media, which become prohibitively expensive for the multicomponent applications considered in this work.     

Adaptive-grid simulation of groundwater flow in heterogeneous aquifers

The prediction of contaminant transport in porous media requires the computation of the flow velocity. This work presents a methodology for high-accuracy computation of flow in a heterogeneous isotropic formation, employing a dual-flow formulation and adaptive gridding. The dual equations, describing the hydraulic head and the streamfunction, are numerically solved through finite element approximations. The application of classic finite-element methods requires a rather large number of nodes to represent suitably the flow in high-contrast formations. We present a mesh-adaptive approach that enhances the accuracy of the numerical flow solution for a given computational effort. We rely on an a posteriori error estimator to identify areas where refinements of the finite element mesh are needed or unrefinements are acceptable. We also demonstrate through numerical experiments that the developed methodology efficiently enhances accuracy through successive mesh adaptation.     

Variable-density flow and transport in porous media: approaches and challenges

We review the state of the art in modeling of variable-density flow and transport in porous media, including conceptual models for convection systems, governing balance equations, phenomenological laws, constitutive relations for fluid density and viscosity, and numerical methods for solving the resulting nonlinear multifield problems. The discussion of numerical methods addresses strategies for solving the coupled spatio-temporal convection process, consistent velocity approximation, and error-based mesh adaptation techniques. As numerical models for those nonlinear systems must be carefully verified in appropriate tests, we discuss weaknesses and inconsistencies of current model-verification methods as well as benchmark solutions. We give examples of field-related applications to illustrate specific challenges of further research, where heterogeneities and large scales are important.     

An exact solution of solute transport by one-dimensional random velocity fields

The problem of one-dimensional transport of passive solute by a random steady velocity field is investigated. This problem is representative of solute movement in porous media, for example, in vertical flow through a horizontally stratified formation of variable porosity with a constant flux at the soil surface. Relating moments of particle travel time and displacement, exact expressions for the advection and dispersion coefficients in the Focker-Planck equation are compared with the perturbation results for large distances. The first- and second-order approximations for the dispersion coefficient are robust for a lognormal velocity field. The mean Lagrangian velocity is the harmonic mean of the Eulerian velocity for large distances. This is an artifact of one-dimensional flow where the continuity equation provides for a divergence free fluid flux, rather than a divergence free fluid velocity.     

An exact solution of solute transport by one-dimensional random velocity fields

The problem of one-dimensional transport of passive solute by a random steady velocity field is investigated. This problem is representative of solute movement in porous media, for example, in vertical flow through a horizontally stratified formation of variable porosity with a constant flux at the soil surface. Relating moments of particle travel time and displacement, exact expressions for the advection and dispersion coefficients in the Focker-Planck equation are compared with the perturbation results for large distances. The first- and second-order approximations for the dispersion coefficient are robust for a lognormal velocity field. The mean Lagrangian velocity is the harmonic mean of the Eulerian velocity for large distances. This is an artifact of one-dimensional flow where the continuity equation provides for a divergence free fluid flux, rather than a divergence free fluid velocity.     

An efficient discontinuous Galerkin method for advective transport in porous media

We consider a discontinuous Galerkin scheme for computing transport in heterogeneous media. An efficient solution of the resulting linear system of equations is possible by taking advantage of a priori knowledge of the direction of flow. By arranging the elements in a suitable sequence, one does not need to assemble the full system and may compute the solution in an element-by-element fashion. We demonstrate this procedure on boundary-value problems for tracer transport and time-of-flight.     

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.     

Gaussian beams in inhomogeneous media: A review

The paper outlines the most important results of the paraxial complex geometrical optics (CGO) in respect to Gaussian beams diffraction in the smooth inhomogeneous media and discusses interrelations between CGO and other asymptotic methods, which reduce the problem of Gaussian beam diffraction to the solution of ordinary differential equations, namely: (i) Babich’s method, which deals with the abridged parabolic equation and describes diffraction of the Gaussian beams; (ii) complex form of the dynamic ray tracing method, which generalizes paraxial ray approximation on Gaussian beams and (iii) paraxial WKB approximation by Pereverzev, which gives the results, quite close to those of Babich’s method. For Gaussian beams all the methods under consideration lead to the similar ordinary differential equations, which are complex-valued nonlinear Riccati equation and related system of complex-valued linear equations of paraxial ray approximation. It is pointed out that Babich’s method provides diffraction substantiation both for the paraxial CGO and for complex-valued dynamic ray tracing method. It is emphasized also that the latter two methods are conceptually equivalent to each other, operate with the equivalent equations and in fact are twins, though they differ by names. The paper illustrates abilities of the paraxial CGO method by two available analytical solutions: Gaussian beam diffraction in the homogeneous and in the lens-like media, and by the numerical example: Gaussian beam reflection from a plane-layered medium.     

Reactive transport in disordered media: Role of fluctuations in interpretation of laboratory experiments

We review the analysis of the dynamics of reactive transport in disordered media, emphasizing the nature of the chemical reactions and the role of small-scale fluctuations induced by the structure of the porous medium. We are motivated by results and interpretations of laboratory-scale experiments, for which detailed characterization of the system is possible. Modeling approaches based on continuum and particle tracking (PT) schemes are examined critically, highlighting how fluctuations are incorporated. The continuum approach spans a large literature. Traditional formats of reactive transport equations, such as the advection–dispersion–reaction equation (ADRE), are based on a series of assumptions related mainly to scale separation and relative magnitude of time scales involved in the reactive transport setting. These assumptions as well as further developments are assessed in depth. PT methods offer an alternative means of accounting for pore-scale dynamics, wherein space–time transitions are drawn from appropriate probability distributions that have been tested to account for anomalous transport. While PT methods have been employed for many years to describe conservative transport, their application to laboratory-scale reactive transport problems in the context of both Fickian and non-Fickian regimes is relatively recent. We concentrate on experimental observations of different types of reactions in disordered media: (1) the dynamics of a bimolecular reactive transport (A + B → C) in passive (non-reactive) media, and (2) a multi-step chemical reaction, as exemplified in the process of dedolomitization involving both dissolution and precipitation. The fluctuations in a number of the key variables controlling the processes prove to have a dominant role; elucidation of this role forms the basis of the present study and the comparison of methods.     

Second-order characteristic methods for advection–diffusion equations and comparison to other schemes

We develop two characteristic methods for the solution of the linear advection diffusion equations which use a second order Runge–Kutta approximation of the characteristics within the framework of the Eulerian–Lagrangian localized adjoint method. These methods naturally incorporate all three types of boundary conditions in their formulations, are fully mass conservative, and generate regularly structured systems which are symmetric and positive definite for most combinations of the boundary conditions. Extensive numerical experiments are presented which compare the performance of these two Runge–Kutta methods to many other well perceived and widely used methods which include many Galerkin methods and high resolution methods from fluid dynamics.