BIOSCREEN-AT: BIOSCREEN with an exact analytical solution

BIOSCREEN is used extensively for screening-level evaluation of the transport of dissolved contaminants in ground water. The code has an effective graphical user interface that makes it ideal for use in both professional practice and as a teaching aid. BIOSCREEN implements the approximate transport solution of Domenico (1987). This note describes an enhanced version of the program, BIOSCREEN-AT, which supplements the Domenico solution with an exact analytical solution. The exact analytical solution has been integrated seamlessly within the BIOSCREEN interface and provides a simple and direct way to calculate an exact solution to the transport equation and, if desired, to assess the significance of the errors introduced by the Domenico (1987) solution for site-specific applications. The modified version of BIOSCREEN is designated BIOSCREEN-AT and can be downloaded free of charge from http://www.sspa.com/./software/BIOSCREEN.htm.     

Domenico solution--is it valid?

The Domenico solution is widely used in several analytical models for simulating ground water contaminant transport scenarios. Unfortunately, many textbook as well as journal article treatments of this approximate solution are full of empirical statements that are developed without mathematical rigor. For this reason, a rigorous analysis of this solution is warranted. In this article, we present a mathematical method to derive the Domenico solution and explore its limits. Our analysis shows that the Domenico solution is a true analytical solution when the value of longitudinal dispersivity is zero. For nonzero longitudinal dispersivity values, the Domenico solution will introduce a finite amount of error. We use an example problem to quantify the nature of this error and suggest some general guidelines for the appropriate use of this solution.     

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.     

Estimation of Degradation Rates by Satisfying Mass Balance at the Inlet

Using a steady-state mass conservative solute transport analytical solution that is based on the third-type (or flux-type or Cauchy) source condition, a method is developed to estimate the degradation parameters of solutes in groundwater. Then, the inadequacy of the methods based on the first-type source-based analytical solute transport solution is presented both theoretically and through an example. It is shown that the third-type source analytical solution exactly satisfies the mass balance constraint at the inlet location. It is also shown that the first-type source (or constant source concentration or Dirichlet) solution fails to satisfy the mass balance constraint at the inlet location and the degree of the failure depends on the value of the degradation as well as the flow and solute transport parameters. The error in the first-type source solution is determined with dimensionless parameters by comparing its results with the third-type source solution. Methods for estimating the degradation parameter values that are based on the first-type steady-state solute transport solution may significantly overestimate the degradation parameter values depending on the values of flow and solute transport parameters. It is recommended that the third-type source solution be used in estimating degradation parameters using measured concentrations instead of the first-type source solution.     

Solute Migration from the Aquifer Matrix into a Solution Conduit and the Reverse

A solution conduit has a permeable wall allowing for water exchange and solute transfer between the conduit and its surrounding aquifer matrix. In this paper, we use Laplace Transform to solve a one‐dimensional equation constructed using the Euler approach to describe advective transport of solute in a conduit, a production‐value problem. Both nonuniform cross‐section of the conduit and nonuniform seepage at the conduit wall are considered in the solution. Physical analysis using the Lagrangian approach and a lumping method is performed to verify the solution. Two‐way transfer between conduit water and matrix water is also investigated by using the solution for the production‐value problem as a first‐order approximation. The approximate solution agrees well with the exact solution if dimensionless travel time in the conduit is an order of magnitude smaller than unity. Our analytical solution is based on the assumption that the spatial and/or temporal heterogeneity in the wall solute flux is the dominant factor in the spreading of spring‐breakthrough curves, and conduit dispersion is only a secondary mechanism. Such an approach can lead to the better understanding of water exchange and solute transfer between conduits and aquifer matrix. Highlights:

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Improvements and Corrections to AT123D Code

Although based on exact analytical solutions, semi‐analytical solute transport models can have significant numerical error in applications with high frequency oscillatory source terms and when parameter value combinations cause series solution approximations to converge slowly. Methods for correcting these numerical errors are presented and implemented in the AT123D code, which employs Green's functions to represent point, linear, and rectangular prismatic source zones. In order to increase its computational accuracy, a Romberg numerical integration scheme was added to AT123D with prespecified error criteria, variable time stepping, and partitioning of the integral to handle rapidly changing source terms. More rapidly converging series solution approximations for the Green's functions were also incorporated to improve both accuracy and computational efficiency for finite‐depth aquifers. AT123D also has been modified to eliminate redundant calculations at points where approximate steady‐state conditions have been reached to improve computational efficiency during numerical integration. These modifications help to decrease computer run times that can be excessive for three‐dimensional problems with large numbers of computational points, small time steps, and/or long simulation time periods. Errors in the original AT123D code also were corrected in this modified version, AT123D‐AT, in order to accurately simulate finite‐duration (pulse) source releases.     

Analytical solutions to the transient,unsaturated transport of water and contaminants through horizontal porous media

We present a range of analytical solutions to the combined transient water and solute transport for horizontal flow. We adopt the concept of a scale and time dependent dispersivity used for contaminant transport in aquifers and apply it to transient, unsaturated horizontal flow to develop similarity solutions for both constant solute concentration and solute flux boundary conditions. Through the use of a specific form of the water profile as used by Brutsaert [Water Resour Res 1968:4;785], the solute profiles can be reduced to a simple quadrature. We also derive a solution for the instantaneous injection of water and solute into a horizontal media for an arbitrary dispersivity. It is found that the solute concentration remains constant in both space and time as the water redistributes, suggesting that the solute does not disperse relative to the water.     

Eulerian spatial moments for solute transport in three-dimensional heterogeneous,dual-permeability media

A Eulerian analytical method is developed for nonreactive solute transport in heterogeneous, dual-permeability media where the hydraulic conductivities in fracture and matrix domains are both assumed to be stochastic processes. The analytical solution for the mean concentration is given explicitly in Fourier and Laplace transforms. Instead of using the fast fourier transform method to numerically invert the solution to real space (Hu et al., 2002), we apply the general relationship between spatial moments and concentration (Naff, 1990; Hu et al., 1997) to obtain the analytical solutions for the spatial moments up to the second for a pulse input of the solute. Owing to its accuracy and efficiency, the analytical method can be used to check the semi-analytical and Monte Carlo numerical methods before they are applied to more complicated studies. The analytical method can be also used during screening studies to identify the most significant transport parameters for further analysis. In this study, the analytical results have been compared with those obtained from the semi-analytical method (Hu et al., 2002) and the comparison shows that the semi-analytical method is robust. It is clearly shown from the analytical solution that the three factors, local dispersion, conductivity variation in each domain and velocity convection flow difference in the two domains, play different roles on the solute plume spreading in longitudinal and transverse directions. The calculation results also indicate that when the log-conductivity variance in matrix is 10 times less than its counterpart in fractures, it will hardly influence the solute transport, whether the conductivity field is matrix is treated as a homogeneous or random field.     

Alternative split-operator approach for solving chemical reaction/groundwater transport models

Various schemes are available to solve coupled transport/reaction mathematical models, one of the most efficient and easy to apply being the two-step split-operator method in which the transport and reaction steps are performed separately. Operator splitting, however, does not solve exactly the fully coupled numerical model derived from the governing partial differential and algebraic equations describing the transport and reaction processes. An error, proportional to Δt (the time step used in the numerical solution) is introduced. Thus, small time steps must be used to ensure that accurate solutions result. An alternative scheme is presented, which iterates to the exact solution of the fully coupled numerical model. The new scheme enables accurate solutions to be calculated more efficiently than the two-step method, while maintaining separation of the transport and reaction steps in the calculations. As in the two-step method, the reaction calculations are performed node-wise throughout the computation grid. However, because the scheme relies on LU factorisation of the coefficient matrix in the transport equation solution, the reaction calculations must be performed in sequence, the sequence order being determined by the ordering of the nodes in the grid. Also, because LU factorisation is used, the scheme is limited to solute transport problems for which LU factorisation is a practical solution method.     

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.     

Analytical solutions for transport of decaying solutes in rivers with transient storage

Analytical solutions are presented for solute transport in rivers including the effects of transient storage and first order decay. The solute transport model considers an advection–dispersion equation for transport in the main channel linked to a first order mass exchange between the main channel and the transient storage zones. In case of a conservative tracer, it is shown that different analytical solutions presented in the literature are mathematically identical. For non-conservative solutes, first order decay reactions are considered with different reaction rate coefficients in the main river channel and in the dead zones. New analytical solutions are presented for different boundary conditions, i.e. instantaneous injection in an infinite river reach, and variable concentration time series input in a semi-infinite river reach. The correctness and accuracy of the analytical solutions is verified by comparison with the OTIS numerical model. The results of analytical and numerical approaches compare favourably and small differences can be attributed to the influence of boundary conditions. It is concluded that the presented analytical solutions for solute transport in rivers with transient storage and solute decay are accurate and correct, and can be usefully applied for analyses of tracer experiments and transport characteristics in rivers with mass exchange in dead zones.     

Coordinate mapping of analytical contaminant transport solutions to non-uniform flow fields

Existing analytical solutions to 2D and 3D contaminant transport problems are limited by the mathematically convenient assumption of uniform flow. An approximate method is developed herein for coordinate mapping of 2D (vertically-averaged) transport solutions to non-uniform steady-state irrotational and divergence-free flow fields in single-layer aquifers. The method enables existing analytical transport solutions to be applied to aquifer systems with wells, non-uniform saturated thickness, surface water features, and (to a limited degree) heterogeneous hydraulic conductivity and recharge. This mass-conservative coordinate mapping approach is inexact in its approximation of the dispersion process but is still sufficiently accurate for many simple flow systems. The degree of model error is directly proportional to the variation of velocity magnitude within the domain. These mapped analytical solutions are compared to numerical simulation results and the coordinate mapping errors are investigated. The methods described herein may be used in the traditional capacity of analytical transport models, i.e., screening and preliminary site assessment, without sacrificing accuracy by assuming locally uniform flow conditions or applying an ad-hoc coordinate transformation. The solutions benefit from the traditional advantages of analytical methods, particularly the removal of artifacts due to spatial and temporal discretization: no time-stepping or numerical discretization is required.     

Upstream Dispersion in Solute Transport Models: A Simple Evaluation and Reduction Methodology

This article outlines analytical solutions to quantify the length scale associated with “upstream dispersion,” the artificial movement of solutes in the opposite direction to groundwater flow, in solute transport models. Upstream dispersion is an unwanted artifact in common applications of the advection-dispersion equation (ADE) in problems involving groundwater flow in the direction of increasing solute concentrations. Simple formulae for estimating the one-dimensional distance of upstream dispersion are provided. These show that under idealized conditions (i.e., steady-state flow and transport, and a homogeneous aquifer), upstream dispersion may be a function of only longitudinal dispersivity. The scale of upstream dispersion in a selection of previously presented situations is approximated to highlight the utility of the presented formulae and the relevance of this ADE anomaly in common transport problems. Additionally, the analytical solution is applied in a hypothetical scenario to guide the modification of dispersion parameters to minimize upstream dispersion.     

A finite-volume ELLAM for three-dimensional solute-transport modeling

A three-dimensional finite-volume ELLAM method has been developed, tested, and successfully implemented as part of the U.S. Geological Survey (USGS) MODFLOW-2000 ground water modeling package. It is included as a solver option for the Ground Water Transport process. The FVELLAM uses space-time finite volumes oriented along the streamlines of the flow field to solve an integral form of the solute-transport equation, thus combining local and global mass conservation with the advantages of Eulerian-Lagrangian characteristic methods. The USGS FVELLAM code simulates solute transport in flowing ground water for a single dissolved solute constituent and represents the processes of advective transport, hydrodynamic dispersion, mixing from fluid sources, retardation, and decay. Implicit time discretization of the dispersive and source/sink terms is combined with a Lagrangian treatment of advection, in which forward tracking moves mass to the new time level, distributing mass among destination cells using approximate indicator functions. This allows the use of large transport time increments (large Courant numbers) with accurate results, even for advection-dominated systems (large Peclet numbers). Four test cases, including comparisons with analytical solutions and benchmarking against other numerical codes, are presented that indicate that the FVELLAM can usually yield excellent results, even if relatively few transport time steps are used, although the quality of the results is problem-dependent.     

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Approximate discharge for constant head test with recharging boundary

The calculation of the discharge to a constant drawdown well or tunnel in the presence of an infinite linear constant head boundary in an ideal confined aquifer usually relies on the numerical inversion of a Laplace transform solution. Such a solution is used to interpret constant head tests in wells or to roughly estimate ground water inflow into tunnels. In this paper, a simple approximate solution is proposed. Its maximum relative error is on the order of 2% as compared to the exact analytical solution. The approximation is a weighted mean between the early-time and late-time asymptotes.     

Exposure concentration statistics in the subsurface transport

The concentration fluctuations resulting from hazardous releases in the subsurface are modeled through the concentration moments. The local solute exposure concentration, resulting from the heterogeneous velocity field and pore scale dispersion in the subsurface, is a random function characterized by its statistical moments. The approximate solution to the exact equation that describes the evolution of concentration standard moments in the aquifer transport is proposed in a recursive form. The expressions for concentration second, third and fourth central moments are derived and evaluated for various flow and transport conditions. The solutions are sought by starting from the exact upper bound solution with the zero pore scale dispersion and introducing the physically based approximation that allows the inclusion of the pore scale dispersion resulting in simple closed-form expressions for the concentration statistical moments. The concentration moments are also analyzed in the relative and absolute frame of reference indicating their combined importance in the practical cases of the subsurface contaminant plume migration. The influence of pore scale dispersion with different source sizes and orientations are analyzed and discussed with respect to common cases in the environmental risk assessment problems. The results are also compared with the concentration measurements of the conservative tracer collected in the field experiments at Cape Cod and Borden Site.     

Analytical solutions for the coefficient of variation of the volume-averaged solute concentration in heterogeneous aquifers

Under the assumption that local solute dispersion is negligible, a new general formula (in the form of a convolution integral) is found for the arbitrary k-point ensemble moment of the local concentration of a solute convected in arbitrary m spatial dimensions with general sure initial conditions. From this general formula new closed-form solutions in m=2 spatial dimensions are derived for 2-point ensemble moments of the local solute concentration for the impulse (Dirac delta) and Gaussian initial conditions. When integrated over an averaging window, these solutions lead to new closed-form expressions for the first two ensemble moments of thevolume-averaged solute concentration and to the corresponding concentration coefficients of variation (CV). Also, for the impulse (Dirac delta) solute concentration initial condition, the second ensemble moment of thesolute point concentration in two spatial dimensions and the corresponding CV are demonstrated to be unbound. For impulse initial conditions the CVs for volume-averaged concentrations axe compared with each other for a tracer from the Borden aquifer experiment. The point-concentration CV is unacceptably large in the whole domain, implying that the ensemble mean concentration is inappropriate for predicting the actual concentration values. The volume-averaged concentration CV decreases significantly with an increasing averaging volume. Since local dispersion is neglected, the new solutions should be interpreted as upper limits for the yet to be derived solutions that account for local dispersion; and so should the presented CVs for Borden tracers. The new analytical solutions may be used to test the accuracy of Monte Carlo simulations or other numerical algorithms that deal with the stochastic solute transport. They may also be used to determine the size of the averaging volume needed to make a quasi-sure statement about the solute mass contained in it.