Dendrou, B. et al. Holistic Macroengineering Approach for... The Handbook of Groundwater Engineering Editor-in-Chief Jacques W.

Delleur Boca Raton: CRC Press LLC,1999

FIGURE 19.5 Eulerian referential system.

results. The density of the grid is directly proportional to the density and distribution of the monitoring network. Thus, this network architecture can also be used to optimally design monitoring strategies.

19.4.2 Inference Engine

An integral part of the macroengineering framework is an inference engine, which performs a mapping from the vertices of the monitoring network to the information nodes (macroelements) of the Eulerian grid. This mapping operates at two levels. At the log-point level, raw data (e.g., cone penetrometer signal, tip resistance, friction, pore pressure, contaminant concentration prole) are sorted and interpreted into information about soil system stratication, anisotropy, and other characteristics. At the grid level, the geomedia properties and the associated inference error are assigned to the grid information nodes by geostatistical means (generalized covariance kriging) or fractal mapping. Monitoring technologies include electromagnetic tomographies, magnetic and seismic imaging. The macroengineering framework allows automatic implementation of data fusion principles. Data fusion pertains to the sorting and prioritizing of redundant (and sometimes conicting) information. Multiple (disparate) sources of data are automatically (expertly) combined into one reliable information data bank, after taking into account all available information, sometimes qualitatively, and rejecting erroneous or biased information. These fused data banks form the invariants in the adaptive Eulerian grid mapping.

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19.4.3 Process Scale Operator

At the heart of the macroengineering approach is a time and space synchronization mechanism under the control of the process scale operator. This operator controls the integration at the microscale and macroscale levels for each natural process retained for the simulation within the domain of the macroelement grid. The starting point is the determination of the microscale (control volume) in which the mechanical, chemical, and biological processes inuence the contaminant migration in the geomedia as shown in Figure 19.6. These natural processes govern the fate (short- and long-term distribution) of the chemicals in the geomedia (air, soil, water, and biota). Organic contaminants, for example, can reach the saturated zone of the geomedia either in a dissolved phase in water or as organic liquids that may be immiscible in water. Figure 19.6 shows typical interacting processes that affect the fate of a given nonaqueous phase liquid (NAPL) such as diffusion of chemicals in the NAPL, volatilization, dissolution from NAPL into macropore uid (water), and abiotic and biotic transformations. These contaminants travel with the soil moisture and are inuenced in their migration by various factors. For example, the rate of biodegradation varies for each chemical with time, microbial population characteristics, temperature, pH, and other reactants. Similar types of pathways are also

FIGURE 19.6 Natural processes inuencing contaminant behavior.

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observed for inorganic contaminants and include the following natural mechanisms: volatilization, solubility, fast aqueous reactions, slow aqueous reactions, speciation, soil interaction, precipitation, and bioaccumulation. Managing all these components for both the diagnosis and prognosis phases of a study necessitates a macroengineering framework that exhibits the following capabilities: Classication of the natural processes and their characteristic properties affecting the contaminant migration during the diagnosis phase of the study (site investigation) Synchronization of loading parameters Synchronization of time scales and integration of the natural processes at the macroelement level during the prognosis (predictive) phase Interaction of different chemicals and their natural processes

19.4.4 Classication of Natural Processes

Here lies an inherent complexity associated with the determination of the scales, representative of a particular natural process. Generally, the physical properties characterizing these processes are dependent on the scale in which they are measured. For example, most in situ investigations are representative of a macroscale averaging scheme. However, when soil properties are averaged on a different scale, their values are drastically changed, as shown in the top panel of Figure 19.7 for longitudinal dispersivity. At the transition zone between various scales, it is difcult to dene a representative value. Other processes such as fracture ow also share this tendency for dispersivity values to be scale-dependent. Therefore, an overall process scale operator is needed to adapt the simulation strategy taking scale transitions into account. This problem of scale transitions and how to account for them has implications for the prediction of the contaminant migration and fate. The approach that has been adopted uses data fusion principles relating, for example, dispersivities to geostatistical models of another physical parameter like the hydraulic conductivity. For the success of this approach the geostatistical description of properties like hydraulic conductivity, porosity, or cation exchange capacity, must capture the heterogeneity of the geomedia by a small number of statistical parameters such as the mean, the variance, and the correlation length scales. A generalized covariance kriging scheme provides the quantication of these statistical parameters based on the data collected at the site.

19.4.5 Synchronization of Loading Parameters

Loading parameters for a contaminant migration simulation can have one of two forms: they can be either derived from the natural climate cycle (hydrologic cycle) or be caused by a man-made activity, pollution, accident, or a remedial action. The time variation of the intensity of these loadings is of great importance to the study. The macroengineering framework keeps track of the relative importance of these parameters in an automatic fashion. For example, the simulation of the fate of a chemical is different in the case of a dissolved trace-level contaminant from the case of a large-scale spill release. Both the release (source) mechanism and the evolution processes of the chemical (advection, dispersion, reactions) are affected by the time incrementation used in the simulation, and the model automatically identies the proper time discretization satisfying all requisite criteria (e.g., Courant conditions).

19.4.6 Integration of the Natural Processes at the Macroelement Level

The inference engine as described in the previous section identies the spatial distribution of the soil, uid, and chemical properties, allowing the numerical integration of all necessary natural processes at the macroelement level. Several schemes are available to perform this numerical integration throughout the volume of each macroelement accounting for all possible modeling features such as vertical and horizontal wells, slurry walls, geosynthetic or clay liners, drains, rivers, lakes, and ponds. This scheme
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FIGURE 19.7 Determination of microscopic and macroscopic levels.

encompasses techniques like nite differences, nite elements, discrete elements, and boundary elements. Any one of these methods ts the requirements of the macroengineering approach, as long as an exhaustive library of macroelements exists to allow an automatic integration of all pertinent features and processes interacting within the connes of each macroelement. Compatibility of pertinent physical parameters between adjacent macroelements (for example, energy uxes and chemical concentrations) is closely examined at regular intervals by the appropriate time marching algorithm, which is an integral part of the scale control operator. This approach assures a comprehensive solution to the contaminant migration problem. The key ingredient, which always limits the accuracy of the solution algorithm, is uncertainty. There are many sources of uncertainty in the geomedia, such as spatial and time variations of geological conditions within the macroelement, soil-input parameters, and contaminant degradation rates. The degree of uncertainty is increased, in most cases, by lack of sufcient data for parameter estimation and model validation, and the margin for error is intimately related to the sensitivity of the receptors at or near the contaminated area. The Process Scale Operator provides an estimate of this uncertainty on the basis of the kriging procedure of the inference engine and the geometric conguration of each macroelement. An error distribution is automatically estimated for the entire simulation domain. The operator also checks for overall conditions such as generating a denser mesh to decrease the uncertainty in relation to the spatial distribution of the input information (site investigation).

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19.4.7 Interaction of Chemicals and Appropriate Time Marching Algorithms

The movement of uids is due to gradients in hydraulic head, density, temperature, or voltage. Additionally, mass also moves in response to uid ow (advection) while undergoing dispersion, chemical and biological reactions, and degradation. These interrelated processes are part of a large family of processes that the process scale operator must identify and simulate. Interacting processes (coupled) may not be described by a simple relationship between one ux and one driving force (mechanism). Such natural phenomena are, for example, chemical and electro- and thermo-osmotic processes. Each of these processes is embedded in its geometric multiphase domain. The degree of interdependence is estimated by relationships of the following form: J i = Lij Gj where Ji = interaction of component (i) (customarily a ux) Lij = interdependence coefcient (material property, conductance) Gj = gradient of component ( j) (normally some potential)

(1)

This, in fact, is a general rate equation. It is immediately recognized that Darcys law, Ficks law, Fouriers law, and Ohms law can all be represented by this equation shown as the diagonal terms of Table 19.4. This table also contains the interaction of the various rate equations. The driving mechanisms at the macroscale level are listed across the top; ows (or uxes) are given along the side of the table. The off-diagonal terms are the interaction laws (osmotic laws). Many of these interaction phenomena are thought to inuence the chemical migration. These interactions are embedded automatically in a simulation time frame.
TABLE 19.4 Interrelationship Between Driving Mechanism and Different Fluxes
Driving Mechanism Flux Fluid Mass Current Heat Head Gradient Darcys law Concentration Gradient Chemical osmosis Ficks law Dufour effect Voltage Gradient Electro-osmosis Ohms law Fouriers law Temperature Gradient Thermo-osmosis Soret effect

Interactions also exist between different chemical species. They are dened according to equilibrium or chemical kinetic conditions, which provides a useful framework for describing reactions in relation to time and pathways using the same generalized rate law. It must also be recognized that these reactions take place between different phases (solid, uid, and gas). The process scale operator coordinates the time marching algorithms according to the nature of the simulated process. Figure 19.8 illustrates the reaction half-lives for many of the common reactions in aqueous systems. The time incrementation for the appropriate simulation is automatically selected so as to satisfy the prevailing convergence criteria (e.g., Courant conditions). As a general rule, the fastest reactions are the solute-solute or solute-water reactions with half-lives of fractions of seconds to, at most, a few minutes. These reactions are examples of homogeneous reactions, reactions that occur in a single phase (examples of such reactions are acid-base and complexation reactions). The dissolution-precipitation reactions are examples of heterogeneous reactions involving more than one phase. These reactions have half-lives varying from days to several years. Heterogeneous solution or exsolution reactions involving a gas phase have relatively larger half-lives than do liquid-solid reactions. Reactions on surfaces such as adsorption-desorption have half-lives ranging from seconds to days. The larger half-lives describe surface reactions in the porous matrix of rock fragments. Redox reactions, on the other hand, are in general relatively slow because they are mediated by microorganisms (half-lives ranging from hours to a few years). Transformation reactions involving organic contaminants
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FIGURE 19.8 Reaction half-life for common reactions in aqueous systems. TABLE 19.5 Compatibility Parameters of Different Natural Processes
Natural Process Ground deformability Surface water ow Advection (Groundwater ow) Diffusion/dispersion Thermal Air ow Acid-base Precipitation Volatilization Complexation Surface reaction Oxydation-reduction Hydrolysis Isotopic processes Bacteria Micro-animals Tree, plant roots Electroosmosis Electrophoresis Electromigration Magnetic separation Code # M101 M102 M103 M104 M201 M202 M301 M302 M303 M304 M305 M306 M307 M308 M401 M402 M403 M501 M502 M503 M504 Compatibility Parameters Stress eld Flux Flux Flux Flux Flux Mass Mass Mass Mass Mass Mass Mass Mass Mass Mass Mass Flux Flux Flux Mass Time Synchronization Years Years Years Years Hours Hours Hours Hours Minutes Years Priority Index 2 2 1 1 2 2 2 2 2 2 3 2 3 3 2 3 4 3 4 3 4

in groundwater depend on the physical and chemical properties of the particular compound (for example, hydrolysis) and in addition, on the presence of a variety of microbes (causing biodegradation). The macroengineering framework allows a hierarchization of all natural processes as they evolve with time in the geomedia. Processes that have a large impact on the contaminant migration problem are given the highest priority by the process scale operator that keeps an inventory of default values for time synchronization and scale compatibility, as illustrated in Table 19.5.

19.4.8 Simulated Processes Affecting In Situ Remediation Technologies

The ultimate goal is to dene a macroengineering framework to help organize the development of in situ remediation technologies and reduce the overall development effort and cost.

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TABLE 19.6 In Situ Remediation Technologies and Corresponding Natural Processes

In Situ Remediation Technology Category Natural Processes Affecting the Geomedia Containment/Immobilization Bio-immobilization Grouting Immobilization Chemical Physical Redox manipulation Grout Chemical Cryogenic Electrokinetic Advection, diffusion/dispersion, deformability, redox Advection, diffusion/dispersion, deformability, hydraulic stability, soil permeation, grout reaction Advection, diffusion/dispersion, deformability, sorption, ferric reactions Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion Advection, diffusion/dispersion, deformability, heat Advection, diffusion/dispersion, electroosmosis, electrophoresis, electromigration Advection, diffusion/dispersion, deformability, heat Advection, diffusion/dispersion, deformability, redox, precipitation Advection, diffusion/dispersion, redox Advection, diffusion/dispersion, redox Advection, diffusion/dispersion Advection, diffusion/dispersion Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability

Subsidence control Barriers

In situ vitrication Treatment Bioremediation

Permeable treatment Chemical oxidation Nitrate destruction In situ oxidation Subsurface Process Control Electrokinetic In situ heating Soil ushing Bioleaching Auger/Jet mixing

Microbes Biomass Biolters Barrier

Advection, diffusion/dispersion, electroosmosis, electrophoresis, electromigration Advection, diffusion/dispersion Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability Advection, diffusion/dispersion, deformability

Technologies that will benet from the proposed macroengineering approach are given in Table 19.6. This follows the In Situ Remediation Integrated Program (ISR-IP) classication by the U.S. Department of Energy.

19.5 Examples from Case Studies

The above blueprint was used in developing the prototype EIS platform that was used for performing emerging technology case studies. To better recognize the necessity and advantages of the new approach, a comparison is given in Table 19.7 between the requirements of a conventional and the new approach. These macroengineering concepts were tested in three independent case studies that are presented hereafter.

Case Study No 1. Evaluation of Biodegradation Potential of BTEX Contamination at Several Air Force Bases Sites
The EIS platform provided the framework to determine the long-term monitoring (LTM) plans and to establish points of compliance (POC) for BTEX migration in shallow groundwater. Innovations: In these projects for the rst time the interaction of the BTEX contaminant with three available electron acceptors (oxygen, sulfate, nitrate) and two metabolic products (iron and methane)
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TABLE 19.7 Comparison Between Conventional and EIS Studies

Computational Steps of Conventional Approach For each simulation scenario: 1 Create maps and reports detailing existing features (land uses, soil associations, weather regions, roads, hydrography, basin and county boundaries, etc.). 2 Calculate contaminant sources; contaminant assimilation along streams and canals, and the nal contaminant loading to a dened receptor for a particular regional plan. Computational Steps of a Macro-engineering Approach For a particular site: 1 Select a regional plan and spatial scale.

2 Automatically sort site data and activate appropriate simulation options in accordance with contaminant control practices within specied spatial scale. Several scenarios can be handled in parallel. 3 Display analysis results and the effects of the changes made to create the new regional plan.

3 Create maps and reports detailing material and chemical properties of geomedia compiled from site investigations. 4 Pass information to and call appropriate external simulation models, incorporate simulation results back into available GIS databases, and display results in reports and maps. It displays time-series output of simulation runs. 5 Select groundwater quality, quantity, and weather stations in the studied basin and display time-series charts and graphs of monitoring data. Start the procedure all over for a new scenario analysis.

was modeled in three dimensions (multilayer system). The reproduction of the eld data for these chemicals demonstrated the importance of using a 3D framework to model the interacting natural processes, advection, dispersion, sorption, and biodegradation, that inuence the contaminant migration. The three-dimensional model was much more accurate than the conventional two-dimensional models and allowed a ve-year prediction of the contaminant migration, leading to the determination of a reliable long-term monitoring plan. Sample Results: Figure 19.9 shows the simulation results of the benzene migration at an Air Force base in Florida, which include the interaction of the main contaminant with several electron acceptors (oxygen, sulfate, and nitrate). Of interest is the shape of the benzene plume as shown in the child window (Figure 19.9), which indicates a preferential migration path in the second soil layer. The biodegradation model was successfully calibrated for a period of 365 days, considering the stoichiometry of the aerobic and anaerobic reactions shown in Table 19.8. The simulated oxygen depletion is illustrated in Figure 19.10, clearly indicating the extent of this depletion below the contaminant plume. Based on these simulations six LTM (long-term monitoring) wells and three poc (point of compliance) wells were installed. The EIS platform allowed a close evaluation and identication of the wells where sampling can be safely discontinued.

Case Study No 2. Regional Groundwater Modeling Initiative in Delaware

The objective of the Regional Ground-Water Modeling Initiative (RGMI) was to assess the extent of groundwater contamination in an industrial zone in Delaware for waste minimization and pollution prevention. The industrial zone is clustered with a signicant concentration of petrochemical and chemical facilities (superfund and RCRA sites). It was conjectured that the contaminated areas in, around, and under the different facilities were impacting each other, both in terms of spreading contamination beyond facility borders, and/or being inuenced by remedial actions on adjacent sites. Remediation of this region on an individual site-by-site basis could result in one site having a negative impact on its neighboring sites. A holistic modeling approach was adopted to address the complexity of the site conditions considering the delicate interactions of all natural processes that may inuence the ground-

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FIGURE 19.9 Location of LTM and POC wells. TABLE 19.8 Biodegradation Reactions and Corresponding Stoichiometry
Reaction Type Benzene oxidation Aerobic respiration Benzene oxidation Denitrication Benzene oxidation Manganese reduction Benzene oxidation Iron reduction Benzene oxidation Sulfate reduction Benzene oxidation Methanogenesis Reaction Equation 7.5O2 + C6H6 = 6CO2,g + 3H2O 6NO3 + 6H + C6H6 = 6CO2,g + 6H2O + 3N2,g 30H + 15MnO2 + C6H6 = 6CO2,g + 15Mn2 + 18H2O 60H + 30Fe(OH)3,a + C6H6 = 6CO2,g + 30Fe2 + 78H2O 7.5H + 375SO 2 + C6H6 = 6CO2,g + 3.75H2S + 3H2O 4 4.5H2O + C6H6 = 2.25CO2,g + 3.75CH 21.8 4.7 0.78 Ratio Benzene/ Electron Acceptor 3.14 4.9

water contaminant migration. Processes at work include advection, sorption, dispersion, and biodegradation as they evolve in the three-dimensional regional scale domain (Figure 19.11). Innovations: An automated subgrid and sublayer module was developed for the automatic passage from the regional scale (where most piezometric heads were), to a site scale where the water quality data were available. Because of the disparity and paucity of the existing data, a two-level plan was used, starting with a groundwater simulation at the regional scale, then proceeding with subgrid, site-scale level water quality simulations that made use of site level data. The compatibility between the different scale grids was enforced at the level of piezometric head gradients between site grids.

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FIGURE 19.10 Oxygen depletion.

FIGURE 19.11 Regional Ground-Water Modeling Initiative.

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FIGURE 19.12 Migration of chlorinated VOCs after a 15-year simulation.

Sample Results: The study at the regional scale clearly showed the potential for contaminant migration between adjacent sites. In particular, we explained the presence of chlorinated contaminants underneath one site as migrating from another site. Of particular interest was that chlorinated VOCs (EDC, VCM, and TCE) formed a plume which initially spread eastward and then diverged north-south along a pleistocene paleochannel (Figure 19.12). Similar ndings were obtained for the other sites. Clearly the holistic approach adopted in this study was the only alternative that could help identify an optimum plan to contain and alleviate the existing pollution sources.

Case Study No 3. Management of Raw Data at the National Geotechnical Experimentation Sites
Under the auspices of the Federal Highway Administrations (FHWA) National Geotechnical Experimentation Sites (NGES) program, a new software module was developed using the EIS Platform to incorporate the following features: 1. An editor for dynamically assigning attributes to log points of the site investigation. This tool allows the user to freely work with any set of eld data by scripting the properties of each sensor (measuring device). 2. An automatic procedure allowing the user to delineate the medium stratication on the basis of all prole data (CPT, CPTU tests). 3. An automatic procedure for developing spatial distributions of the measured parameters (properties) as integrated over the user-specied stratication, based on the EIS geostatistical (kriging) procedure, which also provides interpolation error estimates. 4. An automatic procedure to predict the anticipated probe signal at points which have not been sampled. This feature (fractal kriging) allows the site manager to complete the QA/QC loop on

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the spot and develop a sense of reliability on his/her interpretation of the site geostratigraphy (e.g., look for missing clay lenses). Innovations: The great challenge in this project was to develop an optimum inference engine capable of inferring data with depth (signatures of physical parameters) at any location inside the site domain from sparse site data collected using boring technologies such as drilling and CPT tests. A typical log point requires 3000 data entries per physical parameter for a 100-ft. borehole. Assuming that on the average we have 50 log points per site, then the inference algorithm to determine the spatial distribution of the measured physical parameter within the perimeter of the site manipulates 150,000 data entries. Conventional inference schemes make the problem intractable (see Table 19.9). A dramatic reduction in memory is obtained with the new algorithm, which is based on a fractal kriging scheme: only 10 to 20 data entries are stored per log point instead of 3000. The reduced data set is then processed with the EIS generalized kriging scheme. Figure 19.13 illustrates the key components of the new scheme, and Figure 19.14 illustrates fractally extrapolated CPT signatures.
TABLE 19.9 Comparison of Conventional and Fractal Kriging
Grid Size 10 10 100 100 Node Number for Conventional Kriging Scheme 30,000 nodes 30 106 nodes Node Number for New Algorithm (Fractal Kriging) 500 nodes 50,000 nodes

FIGURE 19.13 Grid for kriging procedures and log-points.

Sample Results: This software provides an automated management tool for the raw data of a site investigation. Most important, it allows the combination of various site signatures into modeling parameters that are automatically integrated into the simulation models. All information pertaining to the site is optimally stored in a database that is accessible at any time during the simulation activities (Figure 19.14), and a scenario analysis to identify an optimum remediation scheme becomes a simple and efcient task.

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FIGURE 19.14 Viewing and manipulating raw site data.

19.6 Concluding Remarks

This chapter lays the foundation of a new approach in the eld of numerical simulation of contaminant fate and migration in the geomedia in the form of a general framework. The general features of this approach are as follows. A general macroengineering framework is presented for the simulation of the interaction of competing natural processes affecting contaminant migration that can be accurately and easily implemented. This framework necessitates a Eulerian reference frame to connect different modeling abstraction layers and in situ databases, an inference engine to map the physical characteristics from known in situ locations to the simulation reference frame, and a scale operator to coordinate the different simulation algorithms. These features are integrated in the prototype EIS/GWM platform. Details on specic modules of the platform can be found in the EIS materials listed in the references. Example applications of the macroengineering approach include bioremediation because of its importance in todays cleanup operations. It provides the test bench to simulate the interaction of different modeling components such as geologic and structural features (layered soils, rivers, slurry walls), chemical species (benzene, oxygen), and loadings (injection wells, piezometric head gradients). The same overall framework can also be used to simulate other remediation technologies, individually or in combination. In fact, the macroengineering framework is the only way to examine the potential of merging several remediation processes into a very effective combined in situ treatment system. The holistic framework presented here offers the means to understand the delicate balance between competing physicochemical processes that evolve in the three-dimensional soil medium. This framework places particular attention on the scales of the available data and their use by the various simulation algorithms. This approach allows the evaluation of an error estimate at each predictive step of the time
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marching algorithms. A correction can then be implemented in the next step depending on the deviation of the interacting variables. Furthermore, this simulation-based approach offers the only way to address the promising avenues of merging different treatment technologies into integrated treatment systems that achieve enhanced productivity and efciency (treatment time, cost, and clean up level). Specic steps for an efcient implementation of the macroengineering approach are: Better coordinate soil data collection with simulation of interaction processes for prediction needs. Hierarchically organize space and time scales of eld measurements of interaction phenomena and corresponding media properties and attendant models Place more emphasis on the scientic understanding (prediction) of physicochemical processes rather than relying solely on data collection Use integrated simulation tools to better identify combinations of treatment processes as they interact with the soil media

References
ZEi, 1994-1997, Environmental Information System (EIS) Graphical Platform, Documentation: EIS Installation Guide, Mi-96-G001. EIS Users Guide, Mi-96-G002. EIS Theoretical Manual, Mi-96-M010. EIS Automated Generalized Kriging Procedures, Mi-96-M011. EIS-Biorem3D - Modeling Intrinsic Remediation, Mi-96-M012. EIS-BioQuick- Quick Model for IR, Mi-96-M013. EIS-Raw Data Base, Mi-96-M014. Goodchild, M. F. 1991. Spatial analysis with GIS: Problems and Prospects. Proceedings, GIS/LIS 91, vol. 1, 40-48. Bethesda: American Congress on Surveying and Mapping, Bethesda, MD. Egenhofer, M. J. and Frank, A. U. 1992. Object-oriented modeling for GIS. URISA Journal 4(2):3-19, London. Konikow, L. F. and Bredehoeft, J. D. 1978. Computer model of two-dimensional solute transport and dispersion in groundwater, Techniques of Water Resources Investigations, Book 7, Chap. C2, U.S. Geological Survey, Reston, Virginia. Properties of Soil-water, Soil-Gas, Soil-Contaminant under EIS, Mi-96-D001.

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