A multidimensional streamline-based method to simulate reactive solute transport in heterogeneous porous media

We present a new streamline-based numerical method for simulating reactive solute transport in porous media. The key innovation of the method is that both longitudinal and transverse dispersion are incorporated accurately without numerical dispersion. Dispersion is approximated in a flow-oriented grid using a combination of a one-dimensional finite difference scheme and a meshless approximation. In contrast to previous hybrid alternatives to incorporate dispersion in streamline-based simulations, the proposed scheme does not require a grid and, hence, it does not introduce numerical dispersion. In addition, the proposed scheme eliminates numerical oscillations and negative concentration values even when the dispersion tensor includes the off-diagonal coefficients and the flow field is non-uniform. We demonstrate that for a set of two- and three-dimensional benchmark problems, the new proposed streamline-based formulation compares favorably to two state of the art finite volume and hybrid Eulerian–Lagrangian solvers.     

Positive solution of two-dimensional solute transport in heterogeneous aquifers

The transport of contaminants in aquifers is usually represented by a convection-dispersion equation. There are several well-known problems of oscillation and artificial dispersion that affect the numerical solution of this equation. For example, several studies have shown that standard treatment of the cross-dispersion terms always leads to a negative concentration. It is also well known that the numerical solution of the convective term is affected by spurious oscillations or substantial numerical dispersion. These difficulties are especially significant for solute transport in nonuniform flow in heterogeneous aquifers. For the case of coupled reactive-transport models, even small negative concentration values can become amplified through nonlinear reaction source/sink terms and thus result in physically erroneous and unstable results. This paper includes a brief discussion about how nonpositive concentrations arise from numerical solution of the convection and cross-dispersion terms. We demonstrate the effectiveness of directional splitting with one-dimensional flux limiters for the convection term. Also, a new numerical scheme for the dispersion term that preserves positivity is presented. The results of the proposed convection scheme and the solution given by the new method to compute dispersion are compared with standard numerical methods as used in MT3DMS.     

Two-dimensional power series solution for non-axisymmetrical transport in a radially convergent tracer test with scale-dependent dispersion

It has been known for many years that dispersivity increases with solute travel distance in a subsurface environment. The increase of dispersivity with solute travel distance results from the significant variation of hydraulic properties of heterogeneous media and was identified in the literature as scale-dependent dispersion. This study presents an analytical solution for describing two-dimensional non-axisymmetrical solute transport in a radially convergent flow tracer test with scale-dependent dispersion. The power series technique coupling with the Laplace and finite Fourier cosine transform has been applied to yield the analytical solution to the two-dimensional, scale-dependent advection–dispersion equation in cylindrical coordinates with variable-dependent coefficients. Comparison between the breakthrough curves of the power series solution and the numerical solutions shows excellent agreement at different observation points and for various ranges of scale-related transport parameters of interest. The developed power series solution facilitates fast prediction of the breakthrough curves at any observation point.     

Accuracy of numerical simulations of contaminant transport in heterogeneous aquifers: A comparative study

This work deals with a comparison of different numerical schemes for the simulation of contaminant transport in heterogeneous porous media. The numerical methods under consideration are Galerkin finite element (GFE), finite volume (FV), and mixed hybrid finite element (MHFE). Concerning the GFE we use linear and quadratic finite elements with and without upwind stabilization. Besides the classical MHFE a new and an upwind scheme are tested. We consider higher order finite volume schemes as well as two time discretization methods: backward Euler (BE) and the second order backward differentiation formula BDF (2). It is well known that numerical (or artificial) diffusion may cause large errors. Moreover, when the Péclet number is large, a numerical code without some stabilising techniques produces oscillating solutions. Upwind schemes increase the stability but show more numerical diffusion. In this paper we quantify the numerical diffusion for the different discretization schemes and its dependency on the Péclet number. We consider an academic example and a realistic simulation of solute transport in heterogeneous aquifer. In the latter case, the stochastic estimates used as reference were obtained with global random walk (GRW) simulations, free of numerical diffusion. The results presented can be used by researchers to test their numerical schemes and stabilization techniques for simulation of contaminant transport in groundwater.     

The numerical solution of the Advection-Dispersion Equation: A review of some basic principles

The simulation of solute transport in rivers is frequently based on numerical models of the Advection-Dispersion Equation. The construction of reliable computational schemes, however, is not necessarily easy. The paper reviews some of the most important issues in this regard, taking the finite volume method as the basis of the simulation, and compares the performance of several types of scheme for a simple case of the transport of a patch of solute along a uniform river. The results illustrate some typical (and well known) deficiencies of explicit schemes and compare the contrasting performance of implicit and semi-Lagrangian versions of the same schemes. It is concluded that the latter have several benefits over the other types of scheme.     

Time–space fractional governing equations of transient groundwater flow in confined aquifers: Numerical investigation

In order to model non‐Fickian transport behaviour in groundwater aquifers, various forms of the time–space fractional advection–dispersion equation have been developed and used by several researchers in the last decade. The solute transport in groundwater aquifers in fractional time–space takes place by means of an underlying groundwater flow field. However, the governing equations for such groundwater flow in fractional time–space are yet to be developed in a comprehensive framework. In this study, a finite difference numerical scheme based on Caputo fractional derivative is proposed to investigate the properties of a newly developed time–space fractional governing equations of transient groundwater flow in confined aquifers in terms of the time–space fractional mass conservation equation and the time–space fractional water flux equation. Here, we apply these time–space fractional governing equations numerically to transient groundwater flow in a confined aquifer for different boundary conditions to explore their behaviour in modelling groundwater flow in fractional time–space. The numerical results demonstrate that the proposed time–space fractional governing equation for groundwater flow in confined aquifers may provide a new perspective on modelling groundwater flow and on interpreting the dynamics of groundwater level fluctuations. Additionally, the numerical results may imply that the newly derived fractional groundwater governing equation may help explain the observed heavy‐tailed solute transport behaviour in groundwater flow by incorporating nonlocal or long‐range dependence of the underlying groundwater flow field.     

Mixed multiscale finite elements and streamline methods for reservoir simulation of large geomodels

We present a new approach to reservoir simulation that gives accurate resolution of both large-scale and fine-scale flow patterns. The method uses a mixed multiscale finite-element method (MMsFEM) to solve the pressure equation on a coarse grid and a streamline-based technique to solve the fluid transport on a fine-scale subgrid. The MMsFEM is based on the construction of special approximation velocity spaces that are adaptive to the local properties of the differential operator. As such, MMsFEM produces a detailed subgrid velocity field that reflects the impact of the fine-scale heterogeneous structures. By combining MMsFEM with rapid streamline simulation of the fluid transport, we aim towards a numerical scheme that facilitates routine reservoir simulation of large heterogeneous geomodels without upscaling. The new method is applied to two different test cases. The first test case consists of two (strongly) heterogeneous quarter five-spot problems in 2D. The second test case is a 3D upscaling benchmark taken from the 10th SPE Comparative Solution Project, a project whose purpose is to compare and validate upscaling techniques. The test cases demonstrate that the combination of multiscale methods and streamlines is a robust and viable alternative to traditional upscaling-based reservoir simulation.     

A comparison of solute-transport solution techniques and their effect on sensitivity analysis and inverse modeling results

Five common numerical techniques for solving the advection-dispersion equation (finite difference, predictor corrector, total variation diminishing, method of characteristics, and modified method of characteristics) were tested using simulations of a controlled conservative tracer-test experiment through a heterogeneous, two-dimensional sand tank. The experimental facility was constructed using discrete, randomly distributed, homogeneous blocks of five sand types. This experimental model provides an opportunity to compare the solution techniques: the heterogeneous hydraulic-conductivity distribution of known structure can be accurately represented by a numerical model, and detailed measurements can be compared with simulated concentrations and total flow through the tank. The present work uses this opportunity to investigate how three common types of results--simulated breakthrough curves, sensitivity analysis, and calibrated parameter values--change in this heterogeneous situation given the different methods of simulating solute transport. The breakthrough curves show that simulated peak concentrations, even at very fine grid spacings, varied between the techniques because of different amounts of numerical dispersion. Sensitivity-analysis results revealed: (1) a high correlation between hydraulic conductivity and porosity given the concentration and flow observations used, so that both could not be estimated; and (2) that the breakthrough curve data did not provide enough information to estimate individual values of dispersivity for the five sands. This study demonstrates that the choice of assigned dispersivity and the amount of numerical dispersion present in the solution technique influence estimated hydraulic conductivity values to a surprising degree.     

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.     

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     

Finite difference modeling of contaminant transport using analytic element flow solutions

The two-dimensional implementation of the analytic element method (AEM) is commonly used to simulate steady-state saturated groundwater flow phenomena at regional and local scales. However, unlike alternative groundwater flow simulation methods, AEM results are not ordinarily used as the basis for simulation of reactive solute transport. The use of AEM-simulated flow fields is impeded by the discrepancy between a continuous representation of flow and a typically discrete representation of transport, and requires translation of the flow solution to a discrete analog. This paper presents a variety of methods for analytically calculating conservative discrete water fluxes and integrated components of the dispersion tensor across cell interfaces. An Eulerian finite difference method based on these AEM-derived parameters is implemented for use in simulation of 2D (vertically averaged) solute transport. This implementation is first benchmarked against existing methods that use standard finite difference flow solutions, then used to investigate the effects of an inaccurate discrete water balance. It is shown that improper translation of AEM fluxes leads to significant water balance errors and inaccurate simulation of contaminant transport.     

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.     

Intercomparison of 3D pore-scale flow and solute transport simulation methods

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based on the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.     

Dispersion-relationship-preserving seismic modelling using the cross-rhombus stencil with the finite-difference coefficients solved by an over-determined linear system

Finite-difference modeling with a cross-rhombus stencil with high-order accuracy in both spatial and temporal derivatives is a potential method for efficient seismic simulation. The finite-difference coefficients determined by Taylor-series expansion usually preserve the dispersion property in a limited wavenumber range and fixed angles of propagation. To construct the dispersion-relationship-preserving scheme for satisfying high-wavenumber components and multiple angles, we expand the dispersion relation of the cross-rhombus stencil to an over-determined system and apply a regularization method to obtain the stable least-squares solution of the finite-difference coefficients. The new dispersion-relationship-preserving based scheme not only satisfies several designated wavenumbers but also has high-order accuracy in temporal discretization. The numerical analysis demonstrates that the new scheme possesses a better dispersion characteristic and more relaxed stability conditions compared with the Taylor-series expansion based methods. Seismic wave simulations for the homogeneous model and the Sigsbee model demonstrate that the new scheme yields small dispersion error and improves the accuracy of the forward modelling.     

Hybrid Laplace transform finite element method for solving the convection–dispersion problem

It can be very time consuming to use the conventional numerical methods, such as the finite element method, to solve convection–dispersion equations, especially for solutions of large-scale, long-term solute transport in porous media. In addition, the conventional methods are subject to artificial diffusion and oscillation when used to solve convection-dominant solute transport problems. In this paper, a hybrid method of Laplace transform and finite element method is developed to solve one- and two-dimensional convection–dispersion equations. The method is semi-analytical in time through Laplace transform. Then the transformed partial differential equations are solved numerically in the Laplace domain using the finite element method. Finally the nodal concentration values are obtained through a numerical inversion of the finite element solution, using a highly accurate inversion algorithm. The proposed method eliminates time steps in the computation and allows using relatively large grid sizes, which increases computation efficiency dramatically. Numerical results of several examples show that the hybrid method is of high efficiency and accuracy, and capable of eliminating numerical diffusion and oscillation effectively.     

A New Parameter Estimation Method for Solute Transport in a Column

To study contaminant transport in groundwater, an essential requirement is robust and accurate estimation of the transport parameters such as dispersion coefficient. The commonly used inverse error function method (IEFM) may cause unacceptable errors in dispersion coefficient estimation using the breakthrough curves (BTCs) data. We prove that the random error in the measured concentrations, which might be described by a normal distribution, would no longer follow the normal distribution after the IEFM transformation. In this study, we proposed a new method using the weighted least squares method (WLSM) to estimate the dispersion coefficient and velocity of groundwater. The weights were calculated based on the slope of the observed BTCs. We tested the new method against other methods such as genetic algorithm and CXTFIT program and found great agreement. This new method acknowledged different characteristics of solute transport at early, intermediate, and late time stages and divided BTCs into three sections for analysis. The developed method was applied to interpret three column tracer experiments by introducing continuous, constant‐concentration of sodium chloride (NaCl) into columns filled with sand, gravel, and sand‐gravel media. This study showed that IEFM performed well only when the observed data points were located in the linear (intermediate time) section of BTCs; it performed poorly when data points were in the early and late time stages. The new WLSM method, however, performed well for data points scattering over the entire BTCs and appeared promising in parameter estimation for solute transport in a column.     

复杂介质地震波传播的褶积微分算子数值模拟h

将佛尔塞（Forsyte）广义正交多项式微分算子地震波场正演模拟算法运用于复杂非均匀介质模型的波场数值模拟中,并比较了该方法在计算效率和计算精度方面与有限差分方法和伪谱法的差异. 数值结果表明,这种广义正交多项式微分算子法计算速度快、精度高,对计算资源需求低,是一种颇具潜力的数值模拟方法.      

Well-balanced high-order centered schemes on unstructured meshes for shallow water equations with fixed and mobile bed

In this paper, we study the numerical approximation of the two-dimensional morphodynamic model governed by the shallow water equations and bed-load transport following a coupled solution strategy. The resulting system of governing equations contains non-conservative products and it is solved simultaneously within each time step. The numerical solution is obtained using a new high-order accurate centered scheme of the finite volume type on unstructured meshes, which is an extension of the one-dimensional PRICE-C scheme recently proposed in Canestrelli et al. (2009) [5]. The resulting first-order accurate centered method is then extended to high order of accuracy in space via a high order WENO reconstruction technique and in time via a local continuous space–time Galerkin predictor method. The scheme is applied to the shallow water equations and the well-balanced properties of the method are investigated. Finally, we apply the new scheme to different test cases with both fixed and movable bed. An attractive future of the proposed method is that it is particularly suitable for engineering applications since it allows practitioners to adopt the most suitable sediment transport formula which better fits the field data.     

Perfectly matched layer boundary conditions for the second-order acoustic wave equation solved by the rapid expansion method

We derive a governing second-order acoustic wave equation in the time domain with a perfectly matched layer absorbing boundary condition for general inhomogeneous media. Besides, a new scheme to solve the perfectly matched layer equation for absorbing reflections from the model boundaries based on the rapid expansion method is proposed. The suggested scheme can be easily applied to a wide class of wave equations and numerical methods for seismic modelling. The absorbing boundary condition method is formulated based on the split perfectly matched layer method and we employ the rapid expansion method to solve the derived new perfectly matched layer equation. The use of the rapid expansion method allows us to extrapolate wavefields with a time step larger than the ones commonly used by traditional finite-difference schemes in a stable way and free of dispersion noise. Furthermore, in order to demonstrate the efficiency and applicability of the proposed perfectly matched layer scheme, numerical modelling examples are also presented. The numerical results obtained with the put forward perfectly matched layer scheme are compared with results from traditional attenuation absorbing boundary conditions and enlarged models as well. The analysis of the numerical results indicates that the proposed perfectly matched layer scheme is significantly effective and more efficient in absorbing spurious reflections from the model boundaries.