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

19
Holistic Macroengineering Approach for Environmental Information Systems (EIS)
Basile Dendrou and Stergios Dendrou
ZEi Engineering Inc.

19.1 Introduction
Context of the Contamination Problem in Geomedia

19.2 Holistic Framework for the Contaminant Migration Problem

Limitations of Presently Available Environmental Systems The New EIS Paradigm

19.3 Dening the Mechanism of Interactions in the Contaminant Migration Problem

Contaminant Interaction with Geologic Features Interaction of Contaminant Species (Solid, Liquid, and Gas Phases)

19.4 Macroengineering Formulation for Contaminant Interaction

Invariant Reference Frame Inference Engine Process Scale Operator Classication of Natural Processes Synchronization of Loading Parameters Integration of the Natural Processes at the Macroelement Level Interaction of Chemicals and Appropriate Time Marching Algorithms Simulated Processes Affecting In Situ Remediation Technologies

19.5 Examples from Case Studies 19.6 Concluding Remarks References

19.1 Introduction
The rst 18 chapters of this handbook provide detailed technical information on many facets of groundwater engineering. But information alone cannot be used productively: it takes knowledge and technology to render a new product useful, and therefore marketable. In this chapter, we apply principles of the information revolution to the problem of geoenvironmental engineering. In the early days of mainframe computers, the tool of choice was the numerical simulation model (many of the early codes are still in

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use, e.g., MOC, Konikow et al., 1978). As is often the case, advances in computer technology nd ad hoc implementation in existing technology; e.g., the pre-post-processor cohort of software in support of existing simulators. The quantum leap to the full advances and promise of the information highway require addressing the two pillars of this technology, integration and automation. Manifestations of this technology are the object-oriented software architecture and the freedom from the bondage of the le. In conventional engineering software the user must keep track of a plethora of les: input les, preprocessing les, output les, graphics les, document les. With the new technology, the user operates under one roof and can communicate with and access other software while dealing only with physical objects, wells, rivers, strata, log-points. Sophisticated simulation models are fully integrated and can be exercised from within the platform without recourse to input les. Likewise, all simulation results are automatically accessible in tabular and graphical form on screen, in editable documents, and on the web. This chapter gives the theoretical foundation and a blueprint for implementing this new technology. It also gives examples from the prototype software EIS (ZEi, 1994-1997).

19.1.1 Context of the Contamination Problem in Geomedia

Chemical contamination is a well-known environmental problem, whether caused by landlls and other waste sites, agricultural pesticides and herbicides, or by statistically inevitable accidents. Any successful remediation scheme must be based on a thorough understanding of the contaminants fate and migration. The migration of contaminants is affected by many factors such as the movement of the water mass, the interaction of the bulk mass of the chemical with the water mass, and many chemical and biological processes bringing water, chemicals, and the soil matrix into interaction. The Geomedia represent a large system, as shown in Figure 19.1, which includes many components of different characteristics, such as the natural soil and rock formations, surface and subsurface waters, the contaminants in their multiphase form, and man-made structures (for containment or reinforcement). Due to these inherent complexities of the geomedia and the corresponding natural processes, the existing simplied empirical modeling and simulation tools are no longer sufcient to design, regulate, and manage the contamination problem effectively. Furthermore, sustainable development requires a holistic macroengineering approach where interactions of different natural processes are an integral part of the theoretical model, which must be used to simulate actual contamination episodes, identifying

FIGURE 19.1 Geomedia characterization and scaling congurations.

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optimum innovative and effective mitigative measures. Holistic means that one must look at the entire picture, not merely at components. And macroengineering (science of large systems) means to study the entire system through its component parts and their interactions at the appropriate geometric and time scales. For example, it is no longer sufcient in a bioremediation scheme to simulate the contaminant migration using a simple exponential decay law without representing the chemical and biological interactions between the contaminant and the electron acceptors, the soil matrix and the available nutrients. The same can be said for other in situ remediation technologies such as bioventing (interaction of thermal and chemical processes), pump-and-treat (interaction of mechanical and chemical processes), vitrication (interaction of thermal, chemical, and mechanical processes), electrokinetics (interaction of electrical, chemical, and mechanical processes), chemical barriers, and in situ containment technologies (interaction of chemical and mechanical processes). Three-dimensional simulation models are needed capable of handling these processes, and of quantifying their impact on the geomedia environment. Simplied models on isolated natural processes help sort data for diagnostic purposes but lack the ability to make an accurate prognosis of the impact of the selected remedial alternative on the environment. In a sense, the absence of a reliable simulation model to quantify the interaction of all these different natural processes initiated during the implementation of a particular remedial technology is tantamount to carrying the operations blindfolded. This can result in unacceptable environmental risks and excessive clean-up costs. These considerations provide the motivation to approach the contamination problem from a new perspective, where all natural processes involved in the migration and fate of chemicals in geomedia are handled in a unied computational framework. The prototype Environmental Information System for Contaminant Migration Risk Assessment (EIS/GWM) computer Platform was developed to support this novel approach. The objectives were twofold: Develop a comprehensive methodology, based on a holistic macroengineering (science of large systems) framework to simulate the interaction of the competing natural processes affecting contaminant migration and fate. Demonstrate the feasibility of embedding this holistic approach in an integrated/ automated computer platform based on the interaction of natural objects in three-dimensional space. In this chapter we provide a detailed description of the new holistic approach, along with the theoretical background that is needed to mathematically describe the interaction and evolution of these different natural processes. An implementation of this methodology is provided in the EIS integrated modeling platform, written for MS Windows 95, NT. It offers a systematic, hierarchical framework for the assessment of the relative impact of the various processes by supporting and facilitating the analysis of these complex interactions.

19.2 Holistic Framework for the Contaminant Migration Problem

To solve the Contaminant Migration Problem in general one needs to know the concentration C of a given contaminant everywhere in space and time. What makes this task difcult is the large number of features: (1) geologic features (aquifers, faults, aquitards, rock, and soil formations), (2) interacting contaminants (chemical species), and (3) natural processes (controlling the interaction of chemicals with each other and the environment). The problem is essentially one of managing the fate and migration of a contamination plume with all possible interactions of the hazardous chemicals with the existing soil environment. Each of the above features comes with its own space and time scale of inuence, and this raises the level of complexity to a higher degree. In engineering terms, the control volume identies the representative scale at which the balance of energy and mass is satised. Different scales are necessary to accurately describe the evolution of different natural processes. For example, while the groundwater ow problem

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can be adequately represented at the macroscale, chemical processes necessitate a microscale representation. The automated simulation framework envisioned here must be able to automatically select the appropriate scale, based on the information produced by the diagnostic phase. This phase concerns the collection of information about constitutive parameters (properties) of the geomedia and the contaminants, and the inuence of the natural processes on the potential contaminant migration. Clearly, the quality of this information has an impact on the prognosis phase, where predictions are made on the fate and migration of different contaminants. This phase is critical to the success of the overall effort and usually requires selection of a 3-D grid to characterize the topology of the macro-element discretization of the natural domain. To integrate this effort, there is need for an inference engine, which is the building block that distributes (maps) the properties of the media throughout the grid. Finally, an appropriate integrator is needed at the core of the system, operating at the level of each macro-element and taking into account the effects of all natural processes and their interactions described at the macroscale and microscale levels. The most challenging aspect of this approach is keeping track of the level and degree of interactions between the geomedia and the contaminant. A holistic approach to the simulation of the contaminant migration problem is the only way to keep an accurate account of these different levels of interaction. The Modeling Dilemma Often the denition of a simulation model encompasses a cluster of small objects built in another, often larger object. In the case of an environmental model, the often larger object refers to the enormously complicated interactions of natural systems. For example, a small object can very well be a hydrologic, ecological, land surface, or groundwater model component. The problem then is how to simplify the larger object in such a way as to make the small object manageable, yet useful. It is a problem compounded by the uncertainty of the interactions involved. The present state-of-the-art in environmental software is to link a Geographic Information System (GIS) with a spatial-temporal data base and create a loose coupling with existing simulation models through software interfaces. This approach is unsatisfactory because it requires a high level of technical expertise beyond that of the average user and also requires much time and effort. A typical assessment, for example, of the natural biodegradation of an oil fuel spill requires the use of highly specialized simulation packages requiring a sustained effort of several months, leading very often to unacceptable remedial actions.

19.2.1 Limitations of Presently Available Environmental Systems

Geographic Information Systems (GIS) technology has tremendous potential for the analysis and modeling of spatial data. However, modeling within a GIS environment remains presently at an unsophisticated level. Goodchild (1991) described GIS as a database containing a discrete representation of geographical reality in the form of static two-dimensional geometric objects and associated attributes, with a functionality largely limited to primitive geometric operations to create new objects or to compute relationships between objects and to simple query and summary descriptions. Furthermore, most current GIS implementations are based on conventional databases that are inadequate for environmental applications. The most signicant limitation is the lack of expressive modeling power resulting from the simplicity of the relational data model and its inability to handle the complexity of natural data. Also, Egenhofer and Frank (1992) contend that the relational data model does not match the natural concept humans have about spatial data. They claim users are required to articially transform their mental models into a restrictive set of nonspatial concepts.

19.2.2 The New EIS Paradigm

The basic idea of the EIS platform is that the environment is perceived as consisting of objects that interact in specic ways. It focuses on modeling objects, as humans perceive them in reality. The new concept of object-orientation places the emphasis on modeling the data rather than on the actions
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FIGURE 19.2 EIS software components.

(manipulations) to be performed on the data. The ability to handle complex interactions of hazardous wastes is one of the capabilities the new concepts bring to the existing systems. Complex feature support allows real-world features, such as contaminant plumes, which can be recursively split into component parts, to be more accurately represented to include all necessary subfeatures. Operations can be performed within and between these composite features (by-products) taking into account all the inherent natural complexities. This richer data modeling capability is one of the major benets object-orientation and complex feature support brings to the user of the EIS platform. The new platform requires the following components: (1) a processing unit for temporal control, (2) a processor for dynamic object interaction, (3) a processor to maintain an autonomous topology, (4) a data base for dynamic attributes, (5) autonomous or user-dened controls, (6) software interfaces, and (7) coupling process models. Figure 19.2 illustrates these basic components as they interrelate with the users interface.

19.3 Dening the Mechanism of Interactions in the Contaminant Migration Problem

Chemical species interact with each other and their environment through a clearly dened hierarchy of natural processes. These processes can be grouped by category. Examples are: mechanical, i.e., the macroscopic balance of mass and momentum; physical/thermodynamic, i.e., the balance of energy and entropy
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via the introduction of constitutive relations for the uxes; chemical, i.e., interactions among chemical species, and partition, adsorption, precipitation/dissolution for interphase interaction; electromagnetic; and, biological, via microbial population dynamics (using the Monod Kinetic theory, for example). All these classes of natural processes affect the contaminant migration either in parallel (simultaneous interaction) or in series (sequential interaction). They also affect the soil structure, volume, shear strength, and microstructure interdependently, in response to appropriate relative gradients. In turn, each class of natural processes is represented by a series of processes as illustrated in Table 19.1.
TABLE 19.1 Natural Processes Affecting the Contaminant Interactions
Mechanical Processes Ground deformability Surface water ow Groundwater ow Diffusion/dispersion Air ow Biological Processes Tree, plant root Macro-animals Micro-animals Bacteria Chemical Processes Acid-base Precipitation Volatilization Complexation Surface reaction Oxidation-reduction Electrical Processes Electrokinetics Ion exchange Electro/osmosis

19.3.1 Contaminant Interaction with Geologic Features

Basic geologic features encountered by a contaminant plume at shallow depths encompass the shallow soil medium, the different rock formations, surface waters in rivers, ponds, or lakes, and the groundwater (subsurface) in aquifers and aquitards. Air is also encountered in geomedia, in the unsaturated zone, and also in dissolved form in water. Where the contaminant is in bulk uid form, additional phases must be included for the uid and vapor phase of the contaminant. Typical materials found in the soil and rock media are shown in Table 19.2.
TABLE 19.2 Typical Materials of the Soil Medium
Soil and Rock Formations Soil medium Sedimentary rock Crystalline rock Material Type Gravel, coarse sand, medium sand, ne sand, silt, loess, till, clay, marine clay Karst and reef limestone, limestone, dolomite, sandstone, siltstone, salt, anhydrite, shale Permeable basalt, fractured and unfractured igneous and metamorphic rock, weathered granite, weathered gabbro, basalt

The difculty in topologically describing these features arises from their geometric diversity and their multiphase characteristics. The soil and rock formations are porous, fractured, or nonfractured solids of fractal nature (exhibiting noncontinuous characteristics, repetitive at different geometric scales), while the surface and subsurface waters are uids contained and interacting with the solid phases. For example, in the presence of surface waters, depending on the difference between the piezometric head of the aquifer and the level of the surface water, the surface water may be seeping into the aquifer, or the aquifer may be discharging into the surface waters. Any dissolved species will migrate along this pathway, and additional processes specic to each feature will affect the fate of the chemical, such as benthic exchange processes, water column processes, photolysis, and others.

19.3.2 Interaction of Contaminant Species (Solid, Liquid, and Gas Phases)

A chemical species in the geomedia can be present in the following forms: (1) solid phase (metals and minerals), (2) Gas phase (CO2 gas in the soil porous medium or the groundwater), (3) free liquid phase (crude oil and liquid organic contaminants also known as nonaqueous liquids or free products), and (4) aqueous solute phase (Na+ and Cl or organics dissolved in the groundwater).

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The occurrence of chemical species in different phases must be explicitly incorporated into the development of a holistic model simulating the chemical pathways. A list of the most commonly encountered chemicals is given in Table 19.3. Most of these chemicals can be found dissolved in the groundwater. They all react chemically to various degrees with one another, and with the mineral soil matrix, transferring mass between the liquid, gas, and solid phases. Classication of all possible chemical reactions allows the determination of the type and degree of interaction among contaminant species.
TABLE 19.3 Organic and Inorganic Chemical Species
Major Inorganic Constituents Minor Inorganic Constituents Trace Inorganic Constituents Bicarbonate, calcium, chloride, magnesium, silicon, sodium, sulfate, carbonic acid Boron, carbonate, uoride, iron, nitrate, potassium, strontium Aluminum, antimony, arsenic, barium, beryllium, bismuth, bromide, cadmium, cerium, cesium, chromium, cobalt, copper, gallium, germanium, gold, indium, iodide, lanthanum, lead, lithium, manganese, molybdenum, nickel, niobium, phosphate, platinum, radium, rubidium, ruthenium, scandium, selenium, silver, thallium, thorium, tin, titanium, tungsten, uranium, vanadium, ytterbium, yttrium, zinc, zirconium Humid acid, fulvic acid, carbohydrates, aminoacids, tannins, lignins, hydrocarbons, acetate, propionate Halogenated hydrocarbons, phosphorous compounds, organometallic compounds, phenols, amines, ketones, aldehydes, alcohols, esters, ethers, polynuclear aromatic hydrocarbons, alkyne hydrocarbons

Dissolved Organic Compounds Nondissolved Organic Compounds

Typical chemical reactions are: acid-base reactions, solution, volatilization, dissolution and precipitation, complexation reactions, surface reactions (sorption, adsorption), oxidation-reduction reactions, hydrolysis, and isotopic processes. An example of the complexity of the chemical processes as they interact with the soil medium is shown in Figure 19.3. A chemical constituent originally in liquid form is deposited at the surface and migrates under gravity through the vadose zone of the soil medium. Several chemical processes now take place interacting with different phases of the soil medium, changing the fate and migration rates of the chemical constituent. Sorption deposits parts of the constituent on the grain surface, while volatilization and evapotranspiration further reduce the concentration of the chemical constituent in the liquid phase. Finally, under special thermal and ambient conditions the primary chemical constituent is transformed into daughter products. Clearly, a computational framework is needed to accommodate the plethora of processes, reactions, phases, and geologic, spatial, and temporal scales. Furthermore, the mathematical abstraction of the various modeling elements requires the development of a road map for their systematic (automated) intercommunication. Macroengineering is the discipline that systematizes the development of an information network between components of large, complex, integrated systems. The contamination problem in geomedia ts this description and is ideally suited for resolution by the macroengineering approach.

19.4 Macroengineering Formulation for Contaminant Interaction

The complexity of the large number of physicochemical constituents interacting with each other in the geoenvironment necessitates a new framework in order to keep track of their interdependency. Furthermore, these interactions take place through a multitude of natural processes in a multiphase environment in which delicate balances exist between the solid, uid, and gas phase of a large array of chemical species and a plethora of different soil conditions. The macroengineering framework is needed to evaluate every constituent that is selected for analysis in terms of its potential interaction and impact on the geoenvironment. The basic concept behind the macroengineering framework is simple: an informational network keeps track of the simulation requirements, adapting itself to the degree of interaction between a given constituent and the characteristics of the geoenvironment and other chemicals.

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FIGURE 19.3 Interaction of multiple phases: solid, uid, and gas.

The goal of the proposed macroengineering architecture is to create a homogeneous, functional aggregate by integrating diverse subsystems (algorithmic and cognitive strategies embedded in different network layers) governing the contaminant migration problem. Typically, these subsystems exhibit incompatible protocols and simulation algorithms that need to be interfaced in a unied system. This can be accomplished according to the following macroengineering principles: The overall simulation system must be layered and structured to accommodate conicting scales and time marching strategies among different natural processes affecting the contaminant migration in the geomedia. One logical network must be able to service all communications requirements between layers and distributed databases such as text, data, and images. There must be ease of movement between various layers, making different simulation components appear similar to the user. This integration necessitates similar protocols, common les, and subroutines/functions that are independent of their layered characteristics. In the adopted layered architecture, each layer is served through a protocol designed and implemented for that specic layer. Successive layers are interconnected through interfaces. The latter are software constructs which accomplish two important functions: message passing from layer to layer, and mapping of one protocol into the other using the appropriate knowledge banks and databases. Both the knowledge banks and databases coexist and cooperate within nite networks of loosely coupled, concurrent communicating layers. Furthermore, the overall system architecture accounts for a query-dominant computer environment. To avoid inconsistency, this architecture calls for synchronization at each step of a transaction or message exchange as follows. Transactions are given unrestricted read access to the database during the initial read phase. Then transactions enter a validation phase to check for conicts using the appropriate knowledge base. If successful, the transactions enter a write phase to incorporate their updates into the available database. In fact, each layer represents all needed abstractions pertaining to a natural process characterizing the interaction of a contaminant with the soil medium. One layer, for example, represents the advection of the contaminant (necessitating the simulation of the groundwater ow), while another layer deals with the biodegradation of the same contaminant. Both processes take place within
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the same time frame requiring synchronization. Messages between the two layers are controlled by an interface scheme, part of the knowledge bank of the macroengineering system which includes the following elements (see also Figure 19.2): A perception operator (an invariant reference frame) topologically connected to the different abstraction layers representing the different natural processes and databases. The perception operator includes an inference engine to determine the characteristics of the reference frame. A process scale operator to coordinate the information ow between simulation layers and between integration operations of different space and temporal scales. These macroengineering components require the determination of a concise framework to construct the different interactions that occur at different space and time scales. Interactions can be classied in terms of the natural (mechanical, chemical, and biological) processes. The variables and parameters characterizing the physical processes govern these interactions. At one end of the scale, the engineer/scientist is interested in controlling the various processes at the site scale with a resolution of the order of 10 to 100 ft., while physicochemical processes may be operating at smaller scales. A hierarchy of scales and processes is built into the system such that integration is automatically operated to produce values of the parameters at the scale prescribed by the analyst. Another aspect of the interaction is the parameter or variable with which the interaction takes place. For example, for surface water (pond, river) interaction with groundwater, the interaction parameter is the piezometric head. For the case of spills or a contaminant plume, the interaction takes place via concentrations. These features or processes can be thought of as subgrid scale features. That is, the model is built of blocks or control volumes at the scale of the resolution required by the analyst. All other features are isolated and addressed at the level of each macroelement separately. The innovation consists of considering all possible interactions at the level of the macroelement, not the entire domain. This approach through its built-in hierarchy of competing processes allows one to go as deep as necessary in the microscale of the phenomenon, conceivably even the molecular scale. This conceptualization makes it possible to alter the scale of the control volume or macroelement without having to re-enter the geometry (topology) of the geologic and loading features. These steps are illustrated in Figure 19.4. Natural processes take place at different scales but the analyst need only concentrate on determining their required level of resolution, that is the control volume or macroelement at the macroscale. The processes that may appear in the simulation may include geologic features such as geologic faults and mechanical processes at the mesoscale, or chemical and biological processes at the microscale. The level of interaction or density of the network of interactions grows geometrically with each additional scale introduced. But because that level of interaction is dealt with locally, the problem never grows out of proportion. This is true because at the control volume level the more minute interactions require intraelement integration. It is their integrated effect that is felt at the between macroelement interaction level. This is achieved by introducing and paying close attention to an invariant reference frame.

19.4.1 Invariant Reference Frame

The basis of the macroengineering approach is an adaptable Eulerian referential grid system that controls all the informational layers needed for a particular contamination simulation scenario. This referential grid is formed of macroelements as shown in Figure 19.5. At each macroelement (information node) are operated integrations at the levels of geologic features, natural processes governing the contamination problem, and corresponding loading conditions, taking into account their respective interactions. In a sense, the adaptable Eulerian grid forms an informational network, whose topology (branches, nodes, intersections), unlike wire networks in conventional communication theory, can be changed during the course of a study. The information content of every node is automatically inferred from a database network that includes monitoring data, maps, images, soil characteristics, data related to the natural processes and their constitutive parameters, as illustrated in Figure 19.5. The databases and their
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FIGURE 19.4 Control volumes for modeling interactions.

temporal updates form the information system invariants: the information they contain remains unaltered; what changes is the inference to accommodate the characteristics of the updated informational network (Eulerian grid). Because of this network architecture, data can be automatically distributed to the adaptable Eulerian grid (along with the associated inference error), so as to achieve optimal simulation

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