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Physical Modelling of Sedimentary Basin

Description: The main goals of the first three years have been achieved, i.e., the development of particle-based and continuum-based algorithms for cross-scaleup-scale analysis of complex fluid flows. The U. Minnesota team has focused on particle-based methods, wavelets (Rustad et al., 2001) and visualization and has had great success with the dissipative and fluid particle dynamics algorithms, as applied to colloidal, polymeric and biological systems, wavelet filtering and visualization endeavors. We have organized two sessions in nonlinear geophysics at the A.G.U. Fall Meeting (2000,2002), which have indeed synergetically stimulated the community and promoted cross-disciplinary efforts in the geosciences. The LANL team has succeeded with continuum-based algorithms, in particular, fractal interpolating functions (fif). These have been applied to 1-D flow and transport equations (Travis, 2000; 2002) as a proof of principle, providing solutions that capture dynamics at all scales. In addition, the fif representations can be integrated to provide sub-grid-scale homogenization, which can be used in more traditional finite difference or finite element solutions of porous flow and transport. Another useful tool for fluid flow problems is the ability to solve inverse problems, that is, given present-time observations of a fluid flow, what was the initial state of that fluid system? We have demonstrated this capability for a large-scale problem of 3-D flow in the Earth's crust (Bunge, Hagelberg & Travis, 2002). Use of the adjoint method for sensitivity analysis (Marchuk, 1995) to compute derivatives of models makes the large-scale inversion feasible in 4-D, , space and time. Further, a framework for simulating complex fluid flow in the Earth's crust has been implemented (Dutrow et al, 2001). The remaining task of the first three-year campaign is to extend the implementation of the fif formalism to our 2-D and 3-D computer codes, which is straightforward, but involved.
Date: April 24, 2003
Creator: Yuen, David A.
Partner: UNT Libraries Government Documents Department

Numerical Modeling of Mixing of Chemically Reacting, Non- Newtonian Slurry for Tank Waste Retrieval

Description: The objectives of this study are to investigate interactions among chemical reactions, waste rheology, and slurry mixing occurring during the tank waste retrieval operation and to provide a scientific basis for the waste retrieval decision-making process. Specific objectives are to: (1) Evaluate numerical modeling of non-Newtonian waste with yield strength; (2) Examine reactive transport simulation of tank waste; (3) Conduct numerical modeling analysis of local and global mixing of non-Newtonian and Newtonian slurries coupled with the relevant chemical reactions and realistic rheology, which depends critically on the chemistry, strain rate, and slurry concentrations; (4) Develop easy-to-use interactive software with the collaborative visualization for monitoring the various flow regimes in nuclear waste tanks; and (5) Provide the bases to develop an appropriate decision-making support tool based on scientifically justifiable analysis for tank-waste retrieval operation.
Date: June 1, 1999
Creator: Yuen, David A. & Onishi,Yasuo
Partner: UNT Libraries Government Documents Department

Numerical Modeling of Mixing of Chemically Reacting, Non-Newtonian Slurry for Tank Waste Retrieval

Description: Many highly radioactive wastes will be retrieved by installing mixer pumps that inject high-speed jets to stir up the sludge, saltcake, and supernatant liquid in the tank, blending them into a slurry. This slurry will then be pumped out of the tank into a waste treatment facility. Our objectives are to investigate interactions-chemical reactions, waste rheology, and slurry mixing-occurring during the retrieval operation and to provide a scientific basis for the waste retrieval decision-making process. Specific objectives are to: (1) Evaluate numerical modeling of chemically active, non-Newtonian tank waste mixing, coupled with chemical reactions and realistic rheology; (2) Conduct numerical modeling analysis of local and global mixing of non-Newtonian and Newtonian slurries; and (3) Provide the bases to develop a scientifically justifiable, decision-making support tool for the tank waste retrieval operation.
Date: June 1, 2000
Creator: Yuen, David A.; Onishi, Yasuo; Rustad, James R.; Michener, Thomas E.; Felmy, Andrew R.; Ten, Arkady A. et al.
Partner: UNT Libraries Government Documents Department

Computational Studies in Molecular Geochemistry and Biogeochemistry

Description: The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option facing the Department of Energy (DOE), from remediation technologies such as in situ bioremediation to evaluations of the safety of nuclear waste repositories. With this fact in mind, the DOE has recently sponsored a series of workshops on the development of a Strategic Simulation Plan on applications of high perform-ance computing to national problems of significance to the DOE. One of the areas selected for application was in the area of subsurface transport and environmental chemistry. Within the SSP on subsurface transport and environmental chemistry several areas were identified where applications of high performance computing could potentially significantly advance our knowledge of contaminant fate and transport. Within each of these areas molecular level simulations were specifically identified as a key capability necessary for the development of a fundamental mechanistic understanding of complex biogeochemical processes. This effort consists of a series of specific molecular level simulations and program development in four key areas of geochemistry/biogeochemistry (i.e., aqueous hydrolysis, redox chemistry, mineral surface interactions, and microbial surface properties). By addressing these four differ-ent, but computationally related, areas it becomes possible to assemble a team of investigators with the necessary expertise in high performance computing, molecular simulation, and geochemistry/biogeochemistry to make significant progress in each area. The specific targeted geochemical/biogeochemical issues include: Microbial surface mediated processes: the effects of lipopolysacchardies present on gram-negative bacteria. Environmental redox chemistry: Dechlorination pathways of carbon tetrachloride and other polychlorinated compounds in the subsurface. Mineral surface interactions: Describing surfaces at multiple scales with realistic surface functional groups Aqueous Hydrolysis Reactions and Solvation of Highly Charged Species: Understanding the formation of polymerized species and ore formation under extreme (Hanford Vadose Zone and geothermo) conditions. By understanding ...
Date: April 18, 2006
Creator: Felmy, Andrew R.; Bylaska, Eric J.; Dixon, David A.; Dupuis, Michel; Halley, James W.; Kawai, R. et al.
Partner: UNT Libraries Government Documents Department