Flux-Corrected Transport with MT3DMS for Positive Solution of Transport with Full-Tensor Dispersion

Solute transport is usually modeled by the advection-dispersion-reaction equation. In the standard approach, mechanical dispersion is a tensor with principal directions parallel and perpendicular to the flow vector. Since realistic scenarios include nonuniform and unsteady flow fields, the governing equation has full tensor mechanical dispersion. When conventional grid-based numerical methods are used, approximation of the cross terms arising from the off-diagonal terms cause nonphysical solution with oscillations. As an example, for the common scenario of contaminant input into a domain with zero initial concentration, the cross-dispersion terms can result in negative concentrations that can wreak havoc in reactive transport applications. To address this issue, we use the well-known flux-corrected-transport (FCT) technique for a standard finite volume method. Although FCT has most often been used to eliminate oscillations resulting from discretization of the advection term for explicit time stepping, we show that it can be adapted for full-tensor dispersion and implicit time stepping. Unlike other approaches based on new discretization techniques (e.g., mimetic finite difference, nonlinear finite volume), FCT has the advantage of being flexible and widely applicable. Implementation of FCT requires solving an additional system of equations at each time step, using a modified “low order” matrix and a modified right-hand-side vector. To demonstrate the flexibility of FCT, we have modified the well-known and widely used groundwater solute transport simulator, MT3DMS. We apply the new simulator, MT3DMS-FCT, to several benchmark problems that suffer from negative concentrations when using MT3DMS. The new results are mass conservative and strictly nonnegative.     

Exploring an ‘ideal hill': how lithology and transport mechanisms affect the possibility of a steady state during weathering and erosion

We present a model of chemical reaction within hills to explore how evolving porosity (and by inference, permeability) affects flow pathways and weathering. The model consists of hydrologic and reactive-transport equations that describe alteration of ferrous minerals and feldspar. These reactions were chosen because previous work emphasized that oxygen- and acid-driven weathering affects porosity differently in felsic and mafic rocks. A parameter controlling the order of the fronts is presented. In the absence of erosion, the two reaction fronts move at different velocities and the relative depths depend on geochemical conditions and starting composition. In turn, the fronts and associated changes in porosity drastically affect both the vertical and lateral velocities of water flow. For these cases, estimates of weathering advance rates based on simple models that posit unidirectional constant-velocity advection do not apply. In the model hills, weathering advance rates diminish with time as the Darcy velocities decrease with depth. The system can thus attain a dynamical steady state at any erosion rate where the regolith thickness is constant in time and velocities of both fronts become equal to one another and to the erosion rate. The slower the advection velocities in a system, the faster it attains a steady state. For example, a massive rock with relatively fast-dissolving minerals such as diabase – where solute transport across the reaction front mainly occurs by diffusion – can reach a steady state more quickly than granitoid rocks in which advection contributes to solute transport. The attainment of a steady state is controlled by coupling between weathering and hydrologic processes that force water to flow horizontally above reaction fronts where permeability changes rapidly with depth and acts as a partial barrier to fluid flow. Published 2020. This article is a U.S. Government work and is in the public domain in the USA.     

Effects of rate-limited mass transfer on water sampling with partially penetrating wells

Nonequilibrium concentration type curves are numerically developed and sensitivity analyses are performed to examine the relationships between effluent concentrations in partially penetrating monitoring/extraction wells, the vertical plume shape, and the mass transfer characteristics of the aquifer. The governing two-dimensional, axisymmetric nonequilibrium solute transport equation is solved in three stages using an operator-splitting approach. In the first two stages, the advection and dispersion terms are solved with the Eulerian-Lagrangian method, based on the backward method of characteristics for advection and the standard implicit Galerkin finite element method for dispersion. In the third step, the first-order, immobile-mobile domain mass transfer term is computed analytically for both two-site and lognormally distributed, multirate models. Effluent concentration variations with time and contour plots of the pore water concentration distribution in the aquifer are compared for a wide range of field- and laboratory-measured mass transfer rates, various plume shapes, and relevant physical/chemical parameter values, including pumping rate, vertical anisotropy ratio, retardation factor, and porosity. The simulation results show that rate-limited mass transfer can have a significant impact on sample and aquifer pore water concentrations during three-dimensional transport to a partially penetrating well. An alternative dimensionless form of the nonequilibrium solute transport equation is derived to illustrate the key parameter groupings that quantify rate-limited sorption effects and show the relative importance of individual parameters. A hypothetical field application example demonstrates the fitting of dimensional type curves to discrete-interval sampling data in order to evaluate the mass transfer characteristics of an aquifer and shows how type curve superposition can be used to model complex plume shapes.     

Solution of the nonlinear transport equation using modified Picard iteration

The transport and fate of reactive chemicals in groundwater is governed by equations which are often difficult to solve due to the nonlinear relationship between the solute concentrations for the liquid and solid phases. The nonlinearity may cause mass balance errors during the numerical simulation in addition to numerical errors for linear transport system. We have generalized the modified Picard iteration algorithm of Celia et al.⁵ for unsaturated flow to solve the nonlinear transport equation. Written in a ‘mixed-form’ formulation, the total solute concentration is expanded in a Taylor series with respect to the solution concentration to linearize the transport equation, which is then solved with a conventional finite element method. Numerical results of this mixed-form algorithm are compared with those obtained with the concentration-based scheme using conventional Picard iteration. In general, the new solver resulted in negligible mass balance errors (< ∥10⁻⁸∥%) and required less computational time than the conventional iteration scheme for the test examples, including transport involving highly nonlinear adsorption under steady-state as well as transient flow conditions. In contrast, mass balance errors resulting from the conventional Picard iteration method were higher than 10% for some highly nonlinear problems. Application of the modified Picard iteration scheme to solve the nonlinear transport equation may greatly reduce the mass balance errors and increase computational efficiency.     

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.     

Impact of Local Groundwater Flow Model Errors on Transport and a Practical Solution for the Issue

A groundwater flow model is typically used to provide the flow field for conducting groundwater solute transport simulations. The advection term of the mass conserved formulation for groundwater transport assumes that the flow field is perfectly balanced and that all water flowing into a numerical grid cell is exactly balanced by outflows after accounting for sources/sinks or internal storage. However, in many complicated regional or site‐scale models, there may be localized flow balance errors that may be difficult to eliminate through tighter flow convergence tolerances due to simulation time constraints or numerical limits on convergence tolerances. Thus, if water is erroneously gained or lost within a grid cell during the flow computation, the solutes within it will also be numerically affected in the associated transport simulation. Transport solutions neglect this error in groundwater flow as the transport equations that are solved assume no error in flow. This flow imbalance error can however have consequences on the transport solution ranging from unnoticeable errors in the resulting concentrations to spurious oscillations that can grow in time and hinder further solution. An approach has been suggested here, to explicitly handle these flow imbalances during mass conserved advective transport computations and report them in the corresponding transport mass balance output, as corrections that are needed to handle errors originating in the flow solution. Example problems are provided to explain the concepts and demonstrate the impacts.     

Eulerian-Lagrangian formulation of the equations for groundwater denitrification using bacterial activity

A mathematical model for groundwater denitrification using bacterial activity is presented. The model includes the momentum and mass balance equations for water and nitrogen, substrate and bacteria, and chemical reactions between them. The resulting multiphase, multicomponent, flow and transport governing equations, are coupled and nonlinear. A Eulerian-Lagrangian formulation of the equations is developed. The water and gas flow and transport equations are split into forward advection along characteristics, and a residual at a fixed frame of reference. Discontinuities, sharp fronts and steep gradients of the dependent variables are imposed on the advection mode and solved exactly. It is believed that this novel method will avoid numerical artifacts for the solution of the multiphase flow equations (e.g., upstream permeability) and numerical dispersion for the transport equation.     

Continuous time random walks for non-local radial solute transport

This study formulates and analyzes continuous time random walk (CTRW) models in radial flow geometries for the quantification of non-local solute transport induced by heterogeneous flow distributions and by mobile–immobile mass transfer processes. To this end we derive a general CTRW framework in radial coordinates starting from the random walk equations for radial particle positions and times. The particle density, or solute concentration is governed by a non-local radial advection–dispersion equation (ADE). Unlike in CTRWs for uniform flow scenarios, particle transition times here depend on the radial particle position, which renders the CTRW non-stationary. As a consequence, the memory kernel characterizing the non-local ADE, is radially dependent. Based on this general formulation, we derive radial CTRW implementations that (i) emulate non-local radial transport due to heterogeneous advection, (ii) model multirate mass transfer (MRMT) between mobile and immobile continua, and (iii) quantify both heterogeneous advection in a mobile region and mass transfer between mobile and immobile regions. The expected solute breakthrough behavior is studied using numerical random walk particle tracking simulations. This behavior is analyzed by explicit analytical expressions for the asymptotic solute breakthrough curves. We observe clear power-law tails of the solute breakthrough for broad (power-law) distributions of particle transit times (heterogeneous advection) and particle trapping times (MRMT model). The combined model displays two distinct time regimes. An intermediate regime, in which the solute breakthrough is dominated by the particle transit times in the mobile zones, and a late time regime that is governed by the distribution of particle trapping times in immobile zones. These radial CTRW formulations allow for the identification of heterogeneous advection and mobile-immobile processes as drivers of anomalous transport, under conditions relevant for field tracer tests.     

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.     

Point dilution tests to calculate groundwater velocity: an example in a porous aquifer in northeast Italy

ABSTRACT

The point dilution test is a single-well technique for estimating horizontal flow velocity in the aquifer surrounding a well. The test is conducted by introducing a tracer into a well section and monitoring its decreasing concentration over time. When using a salt tracer, the method is easy and inexpensive. Traditionally, the horizontal Darcy velocity is calculated as a function of the rate of dilution and is based on the simple assumption that the decreasing tracer concentration is proportional both to the apparent velocity into the test section and to the Darcy velocity in the aquifer. In this article, an alternative approach to analyse the results of point dilution tests is proposed and verified using data acquired at a test site in the middle Venetian plain, northeast Italy. In this approach, the one-dimensional equilibrium advection–dispersion equation is inverted using the CXTFIT model to estimate the apparent velocity inside the test section. Analysis of the field data obtained by the two approaches shows good agreement between the methods and suggests that it is possible to use the equilibrium advection–dispersion equation to estimate apparent velocity over a wide range of velocities.

Editor D. Koutsoyiannis; Associate editor K. Heal     

Lagrangian simulations of unstable gravity-driven flow of fluids with variable density in randomly heterogeneous porous media

A new Lagrangian particle model based on smoothed particle hydrodynamics (SPH) is developed and used to simulate Darcy scale flow and transport in porous media. The method has excellent conservation properties and treats advection exactly. The Lagrangian method is used in stochastic analysis of miscible density-driven fluid flows. Results show that heterogeneity significantly increases dispersion and slows development of Rayleigh–Taylor instability. The presented numerical examples illustrate the advantages of Lagrangian methods for stochastic transport simulations.     

Applicability of the Dual‐Domain Model to Nonaggregated Porous Media

More theoretical analysis is needed to investigate why a dual‐domain model often works better than the classical advection‐dispersion (AD) model in reproducing observed breakthrough curves for relatively homogeneous porous media, which do not contain distinct dual domains. Pore‐scale numerical experiments presented here reveal that hydrodynamics create preferential flow paths that occupy a small part of the domain but where most of the flow takes place. This creates a flow‐dependent configuration, where the total domain consists of a mobile and an immobile domain. Mass transfer limitations may result in nonequilibrium, or significant differences in concentration, between the apparent mobile and immobile zones. When the advection timescale is smaller than the diffusion timescale, the dual‐domain mass transfer (DDMT) model better captures the tailing in the breakthrough curve. Moreover, the model parameters (mobile porosity, mean solute velocity, dispersivity, and mass transfer coefficient) demonstrate nonlinear dependency on mean fluid velocity. The studied case also shows that when the Peclet number, Pe, is large enough, the mobile porosity approaches a constant, and the mass transfer coefficient can be approximated as proportional to mean fluid velocity. Based on detailed analysis at the pore scale, this paper provides a physical explanation why these model parameters vary in certain ways with Pe. In addition, to improve prediction in practical applications, we recommend conducting experiments for parameterization of the DDMT model at a velocity close to that of the relevant field sites, or over a range of velocities that may allow a better parameterization.     

Finite-element analysis of the transport of water and solutes in title-drained soils

The finite-element method based on a Galerkin technique was used to formulate the problem of simulating the two-dimensional (cross-sectional) transient movement of water and solute in saturated or partially saturated nonuniform porous media. The numerical model utilizes linear triangular elements. Nonreactive, as well as reactive solutes whose behaviour can be described by a distribution coefficient or first-order reaction term were considered. The flow portion of the model was tested by comparison of the model results with experimental and finite-difference results for transient flow in an unsaturated sand column and the solute transport portion of the model was tested by comparison with analytical solution results. The model was applied to a hypothetical case involving movement of water and solutes in tile-drained soils. The simulation results showed the development of distinct solute leaching patterns in the soil as drainage proceeded. Although applied to a tile drainage problem in this study, the model should be equally useful in the study of a wide range of two-dimensional water and solute migration problems.     

Mixing cell method for solving the solute transport equation with spatially variable coefficients

The advection–dispersion equation with spatially variable coefficients does not have an exact analytical solution and is therefore solved numerically. However, solutions obtained with several of the traditional finite difference or finite element techniques typically exhibit spurious oscillation or numerical dispersion when advection is dominant. The mixing cell and semi-analytical solution methods proposed in this study avoid such oscillation or numerical dispersion when advection dominates. Both the mixing cell and semi-analytical solution methods calculate the spatial step size by equating numerical dispersion to physical dispersion. Because of the spatial variability of the coefficients the spatial step size varies in space. When the time step size Δt→0, the mixing cell method reduces to the semi-analytical solution method. The results of application to two cases show that the mixing cell and semi-analytical solution methods are better than a finite difference method used in the study. © 1998 John Wiley & Sons, Ltd.     

A time-splitting pressure-correction projection method for complete two-fluid modeling of a local scour hole

A two-dimensional vertical (2DV), Eulerian two-phase model or complete two-fluid model of the free surface flow was developed to simulate water-sediment flow in a local scour hole. In the model, the complete forms of the vertical, two-dimensional, two-fluid Navier-Stokes equations were discretized using a finite volume scheme. This discretization was done based on a standard staggered grid system using a curvilinear network system in compliance with the bed boundaries and water level. At the beginning of the computational cycle, the equations governing the fluid phase were solved based on the two-step projection method with a pressure-correction technique. In the first step, the intermediate fluid velocities were obtained by solving different phases of the momentum equations of the fluid phase using the time-splitting technique. In the second step, pressure was obtained and fluid velocities were updated. In this step a simple discretization method was applied for decreasing the computational complexity. After obtaining all the fluid phase variables at a new time step, the sediment phase momentum equations were solved using the time-splitting technique and sediment velocities were obtained. Then, at the end of the computational cycle, the sediment phase mass equation was solved and the concentrations of both phases were updated. At last, the capacity of the model for simulating of the longitudinal fluid velocity and sediment concentration in a local scour hole was evaluated. Numerical results were found to be in good agreement with experimental data.     

Modeling Variably Saturated Subsurface Solute Transport with MODFLOW‐UZF and MT3DMS

The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated‐zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume‐averaged approach in which Lagrangian‐based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF‐MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably‐Saturated Two‐Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two‐ and three‐dimensional simulations also were investigated to ensure unsaturated‐saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large‐scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF‐MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three‐dimensional variably saturated flow and transport simulations revealed UZF‐MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide‐spread use of both MODFLOW and MT3DMS, the added capability of unsaturated‐zone transport in this familiar modeling framework stands to benefit a broad user‐ship.     

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.     

Modeling Transport in Transient Ground-Water Flow: An Unacknowledged Approximation

Abstract. During unsteady or transient ground-water flow, the fluid mass per unit volume of aquifer changes as the potentiometric head changes, and solute transport is affected by this change in fluid storage. Three widely applied numerical models of two-dimensional transport partially account for the effects of transient flow by removing terms corresponding to the fluid continuity equation from the transport equation, resulting in a simpler governing equation. However, fluid-storage terms remaining in the transport equation that change during transient flow are, in certain cases, held constant in time in these models. For the case of increasing heads, this approximation, which is unacknowledged in these models'documentation, leads to transport velocities that are too high, and increased concentration at fluid and solute sources. If heads are dropping in time, computed transport velocities are too low. Using parameters that somewhat exaggerate the effects of this approximation, an example numerical simulation indicates solute travel time error of about 14 percent but only minor errors due to incorrect dilution volume. For horizontal flow and transport models that assume fluid density is constant, the product of porosity and aquifer thickness changes in time: initial porosity times initial thickness plus the change in head times the storage coefficient. This formula reduces to the saturated thickness in unconfined aquifers if porosity is assumed to be constant and equal to specific yield. The computational cost of this more accurate representation is insignificant and is easily incorporated in numerical models of solute transport.     

A 3D unstructured non-hydrostatic ocean model for internal waves

A 3D non-hydrostatic model is developed to compute internal waves. A novel grid arrangement is incorporated in the model. This not only ensures the homogenous Dirichlet boundary condition for the non-hydrostatic pressure can be precisely and easily imposed but also renders the model relatively simple in its discretized form. The Perot scheme is employed to discretize horizontal advection terms in the horizontal momentum equations, which is based on staggered grids and has the conservative property. Based on previous water wave models, the main works of the present paper are to (1) utilize a semi-implicit, fractional step algorithm to solve the Navier-Stokes equations (NSE); (2) develop a second-order flux-limiter method satisfying the max–min property; (3) incorporate a density equation, which is solved by a high-resolution finite volume method ensuring mass conservation and max–min property based on a vertical boundary-fitted coordinate system; and (4) validate the developed model by using four tests including two internal seiche waves, lock-exchange flow, and internal solitary wave breaking. Comparisons of numerical results with analytical solutions or experimental data or other model results show reasonably good agreement, demonstrating the model’s capability to resolve internal waves relating to complex non-hydrostatic phenomena.     

Practical implementation of the fractional flow approach to multi-phase flow simulation

Fractional flow formulations of the multi-phase flow equations exhibit several attractive attributes for numerical simulations. The governing equations are a saturation equation having an advection diffusion form, for which characteristic methods are suited, and a global pressure equation whose form is elliptic. The fractional flow approach to the governing equations is compared with other approaches and the implication of equation form for numerical methods discussed. The fractional flow equations are solved with a modified method of characteristics for the saturation equation and a finite element method for the pressure equation. An iterative algorithm for determination of the general boundary conditions is implemented. Comparisons are made with a numerical method based on the two-pressure formulation of the governing equations. While the fractional flow approach is attractive for model problems, the performance of numerical methods based on these equations is relatively poor when the method is applied to general boundary conditions. We expect similar difficulties with the fractional flow approach for more general problems involving heterogenous material properties and multiple spatial dimensions.