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Component-Based Framework for Subsurface Simulations

Description: Simulations in the subsurface environment represent a broad range of phenomena covering an equally broad range of scales. Developing modelling capabilities that can integrate models representing different phenomena acting at different scales present formidable challenges both from the algorithmic and computer science perspective. This paper will describe the development of an integrated framework that will be used to combine different models into a single simulation. Initial work has focused on creating two frameworks, one for performing smooth particle hydrodynamics (SPH) simulations of fluid systems, the other for performing grid-based continuum simulations of reactive subsurface flow. The SPH framework is based on a parallel code developed for doing pore scale simulations, the continuum grid-based framework is based on the STOMP (Subsurface Transport Over Multiple Phases) code developed at PNNL. Future work will focus on combining the frameworks together to perform multiscale, multiphysics simulations of reactive subsurface flow.
Date: August 1, 2007
Creator: Palmer, Bruce J.; Fang, Yilin; Hammond, Glenn E. & Gurumoorthi, Vidhya
Partner: UNT Libraries Government Documents Department

GEOQUÌMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling verus K[D]).

Description: Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K{sub D} approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K{sub D} and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given.
Date: November 1, 2007
Creator: Hammond, Glenn E. (Pacific Northwest National Laboratory, Richland, WA) & Cygan, Randall Timothy
Partner: UNT Libraries Government Documents Department

Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

Description: Numerical modeling has become a critical tool to the Department of Energy for evaluating the environmental impact of alternative energy sources and remediation strategies for legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most “state of the art” groundwater models. Of particular concern are the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. Clearly, there is a need for higher-resolution modeling (i.e. more spatial, temporal, and chemical degrees of freedom) and increasingly mechanistic descriptions of subsurface physicochemical processes. We present research being performed in the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers and has exhibited impressive strong scalability on up to 4000 processors on the ORNL Cray XT3. We are employing PFLOTRAN in the simulation of uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies where overly-simplistic historical modeling erroneously predicted decade removal times for uranium by ambient groundwater flow. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.
Date: August 1, 2007
Creator: Hammond, Glenn E.; Lichtner, Peter C. & Lu, Chuan
Partner: UNT Libraries Government Documents Department

Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume January 2010 to January 2011

Description: The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface hydrogeologic setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer focus research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated system. The project was initiated in February 2007, with CY 2007, CY 2008, and CY 2009 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project has responded to all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of “Modeling” and “Well-Field Mitigation” plans that are now posted on the Hanford IFRC web-site. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2010 including the quantification of well-bore flows in the fully screened wells and the testing of means to mitigate them; the development of site geostatistical models of hydrologic and geochemical properties including the distribution of U; developing and parameterizing a reactive transport model of the smear zone that supplies contaminant U to the groundwater plume; performance of a second passive experiment of the spring water table rise and fall event with a associated multi-point tracer test; performance of downhole biogeochemical experiments where colonization substrates and discrete water and gas samplers were deployed to the lower aquifer zone; and modeling of past injection experiments for model parameterization, deconvolution of well-bore flow effects, system understanding, and ...
Date: February 1, 2011
Creator: Zachara, John M.; Bjornstad, Bruce N.; Christensen, John N.; Conrad, Mark S.; Fredrickson, Jim K.; Freshley, Mark D. et al.
Partner: UNT Libraries Government Documents Department

Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume January 2011 to January 2012

Description: The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface biogeochemical setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer motivates research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated biogeochemical system. The project was initiated in February 2007, with CY 2007, CY 2008, CY 2009, and CY 2010 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project acted upon all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of 'Modeling' and 'Well-Field Mitigation' plans that are now posted on the Hanford IFRC web-site, and modifications to the IFRC well-field completed in CY 2011. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2011 including: (i) well modifications to eliminate well-bore flows, (ii) hydrologic testing of the modified well-field and upper aquifer, (iii) geophysical monitoring of winter precipitation infiltration through the U-contaminated vadose zone and spring river water intrusion to the IFRC, (iv) injection experimentation to probe the lower vadose zone and to evaluate the transport behavior of high U concentrations, (v) extended passive monitoring during the period of water table rise and fall, and (vi) collaborative down-hole experimentation with the PNNL SFA on the biogeochemistry of the 300 A Hanford-Ringold contact and the underlying redox transition zone. The modified well-field has functioned superbly without ...
Date: March 5, 2012
Creator: Zachara, John M.; Bjornstad, Bruce N.; Christensen, John N.; Conrad, Mark S.; Fredrickson, Jim K.; Freshley, Mark D. et al.
Partner: UNT Libraries Government Documents Department