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Abstract: The salinity of groundwater increases with depth in the Canadian Shield (up to 1.3kg/L of density). The existence of brine can be critically important for the safe geologic disposal of radioactive wastes, as dense brine can significantly retard the upward migration of radionuclides released from repositories. Static and flushing conditions of the deep brine are analyzed using a U-tube analogy model. Velocity reduction due to the presence of dense brine is derived under flushing conditions. A set of illustrative numerical simulations in a two-dimensional cross section is presented to demonstrate that dense brine can significantly influence regional groundwater flow patterns in a shield environment. It is implied from the results that (1) the existence of Shield brine can be an indicator of a hydrogeologically stable environment, (2) activities near ground surface may not perturb the stable groundwater environment in the deep brine region, and thus, (3) the deep brine region can be considered as a candidate geologic site for the safe disposal of waste. In addition to brine, other issues associated with long-term waste disposal, such as geological, glacial and seismic events, may need to be considered for the safe storage of spent nuclear fuel in a shield environment. [Copyright &y& Elsevier]

Abstract: In general, the accuracy of numerical simulations is determined by spatial and temporal discretization levels. In fractured porous media, the time step size is a key factor in controlling the solution accuracy for a given spatial discretization. If the time step size is restricted by the relatively rapid responses in the fracture domain to maintain an acceptable level of accuracy in the entire simulation domain, the matrix tends to be temporally over-discretized. Implicit sub-time stepping applies smaller sub-time steps only to the sub-domain where the accuracy requirements are less tolerant and is most suitable for problems where the response is high in only a small portion of the domain, such as within and near the fractures in fractured porous media. It is demonstrated with illustrative examples that implicit sub-time stepping can significantly improve the simulation efficiency with minimal loss in accuracy when simulating flow and transport in fractured porous media. The methodology is successfully applied to density-dependent flow and transport simulations in a Canadian Shield environment, where the flow and transport is dominated by discrete, highly conductive fracture zones. [Copyright &y& Elsevier]

Although high performance computers and advanced numerical methods have made the application of fully-integrated surface and subsurface flow and transport models such as HydroGeoSphere common place, run times for large complex basin models can still be on the order of days to weeks, thus, limiting the usefulness of traditional workhorse algorithms for uncertainty quantification (UQ) such as Latin Hypercube simulation (LHS) or Monte Carlo simulation (MCS), which generally require thousands of simulations to achieve an acceptable level of accuracy. In this paper we investigate non-intrusive polynomial chaos for uncertainty quantification, which in contrast to random sampling methods (e.g., LHS and MCS), represents a model response of interest as a weighted sum of polynomials over the random inputs. Once a chaos expansion has been constructed, approximating the mean, covariance, probability density function, cumulative distribution function, and other common statistics as well as local and global sensitivity measures is straightforward and computationally inexpensive, thus making PCE an attractive UQ method for hydrologic models with long run times. Our polynomial chaos implementation was validated through comparison with analytical solutions as well as solutions obtained via LHS for simple numerical problems. It was then used to quantify parametric uncertainty in a series of numerical problems with increasing complexity, including a two-dimensional fully-saturated, steady flow and transient transport problem with six uncertain parameters and one quantity of interest; a one-dimensional variably-saturated column test involving transient flow and transport, four uncertain parameters, and two quantities of interest at 101 spatial locations and five different times each (1010 total); and a three-dimensional fully-integrated surface and subsurface flow and transport problem for a small test catchment involving seven uncertain parameters and three quantities of interest at 241 different times each. Numerical experiments show that polynomial chaos is an effective and robust method for quantifying uncertainty in fully-integrated hydrologic simulations, which provides a rich set of features and is computationally efficient. Our approach has the potential for significant speedup over existing sampling based methods when the number of uncertain model parameters is modest ( ≤ 20). To our knowledge, this is the first implementation of the algorithm in a comprehensive, fully-integrated, physically-based three-dimensional hydrosystem model. [ABSTRACT FROM AUTHOR]

This paper demonstrates quantitative reasoning to separate the dataset of spatially distributed variables into different entities and subsequently characterize their geostatistical properties, properly. The main contribution of the paper is a statistical based algorithm that matches the manual distinction results. This algorithm is based on measured data and is generally applicable. In this paper, it is successfully applied at two datasets of saturated hydraulic conductivity (K) measured at the Borden (Canada) and the Lauswiesen (Germany) aquifers. The boundary layer was successfully delineated at Borden despite its only mild heterogeneity and only small statistical differences between the divided units. The methods are verified with the more heterogeneous Lauswiesen aquifer K data-set, where a boundary layer has previously been delineated. The effects of the macro- and the microstructure on solute transport behaviour are evaluated using numerical solute tracer experiments. Within the microscale structure, both Gaussian and non-Gaussian models of spatial dependence of K are evaluated. The effects of heterogeneity both on the macro- and the microscale are analysed using numerical tracer experiments based on four scenarios: including or not including the macroscale structures and optimally fitting a Gaussian or a non-Gaussian model for the spatial dependence in the micro-structure. The paper shows that both micro- and macro-scale structures are important, as in each of the four possible geostatistical scenarios solute transport behaviour differs meaningfully. [ABSTRACT FROM AUTHOR]

Hydrologic modeling requires the handling of a wide range of highly nonlinear processes from the scale of a hill slope to the continental scale, and thus the computational efficiency of the model becomes a critical issue for water resource management. This work is aimed at implementing and evaluating a flexible parallel computing framework for hydrologic simulations by applying OpenMP in the HydroGeoSphere (HGS) model. HGS is a 3D control-volume finite element model that solves the nonlinear coupled equations describing surface–subsurface water flow, solute migration and energy transport. The computing efficiency of HGS is improved by three parallel computing schemes: 1) parallelization of Jacobian matrix assembly, 2) multi-block node reordering for performing LU solve efficiently, and 3) parameter privatization for reducing memory access latency. Regarding to the accuracy and consistency of the simulation solutions obtained with parallel computing, differences in the solutions are entirely due to use of a finite linear solver iteration tolerance, which produces slightly different solutions which satisfy the convergence tolerance. The maximum difference in the head solution between the serial and parallel simulations is less than 10 −3 m, using typical convergence tolerances. Using the parallel schemes developed in this work, three key achievements can be summarized: (1) parallelization of a physically-based hydrologic simulator can be performed in a manner that allows the same code to be executed on various shared memory platforms with minimal maintenance; (2) a general, flexible and robust parallel iterative sparse-matrix solver can be implemented in a wide range of numerical models employing either structured or unstructured mesh; and (3) the methodology is flexible, especially for the efficient construction of the coefficient and Jacobian matrices, compared to other parallelized hydrologic models which use parallel library packages. [ABSTRACT FROM AUTHOR]

Highlights: [•] A numerical model for NAPL-involved Compound Specific Isotope Analysis is presented. [•] The model was verified against various conditions necessary for Compound Specific Isotope Analysis. [•] The model is capable of simulating various types of NAPL-involved isotope models with complex conditions. [•] Isotope signatures can be significantly different when considering multiphase flow within the contaminant source zone. [ABSTRACT FROM AUTHOR]

Wastewater treatment plant (WWTP) discharge is often considered a principal source of surface water contamination. In this study, a three-dimensional fully-integrated groundwater–surface water model was used to simulate the transport characteristics and cumulative loading of an artificial sweetener (acesulfame) and fecal indicator bacteria (Escherichia coli) from WWTPs within a 6800 km2 mixed-use, highly impacted watershed in Ontario, Canada. The model, which employed 3.5 × 106 computational nodes and 15 layers, facilitated a comprehensive assessment of groundwater–surface water interactions under high and low flow conditions; processes typically not accounted for in WWTP cumulative effects models. Simulations demonstrate that the model had significant capacity in reproducing the average and transient multi-year groundwater and surface water flow conditions in the watershed. As a proxy human-specific conservative tracer, acesulfame was useful for model validation and to help inform the representation of watershed-scale transport processes. Using a uniform WWTP acesulfame loading rate of 7.14 mg person−1 day−1, the general spatial trends and magnitudes of the acesulfame concentration profile along the main river reach within the watershed were reproduced; however, model performance was improved by tuning individual WWTP loading rates. Although instream dilution and groundwater–surface water interactions were strongly dependent on flow conditions, the main reach primarily consisted of groundwater discharge zones. For this reason, hydrodynamic dispersion in the hyporheic zone is shown as the predominant mechanism driving acesulfame into near-stream shallow groundwater, while under high flow conditions, the simulations demonstrate the potential for advective flushing of the shallow groundwater. Regarding the cumulative impact of the WWTPs on E. coli concentrations in the surface flow system, simulated transient E. coli levels downstream of WWTPs in the watershed were significantly lower than observed values, thus highlighting the potential importance of other sources of E. coli in the watershed. Image 100146 • Integrated hydrologic models are effective for characterizing point source pollution impacts. • Acesulfame is an effective chemical tracer for validating watershed-scale models. • Groundwater – surface water interactions impart a dynamic influence on water quality. • With only point source WWTP emitters considered, instream FIB levels were underestimated. [ABSTRACT FROM AUTHOR]