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Simulations of Turbulent Flows with Strong Shocks and Density Variations: Final Report

Description: The target of this SciDAC Science Application was to develop a new capability based on high-order and high-resolution schemes to simulate shock-turbulence interactions and multi-material mixing in planar and spherical geometries, and to study Rayleigh-Taylor and Richtmyer-Meshkov turbulent mixing. These fundamental problems have direct application in high-speed engineering flows, such as inertial confinement fusion (ICF) capsule implosions and scramjet combustion, and also in the natural occurrence of supernovae explosions. Another component of this project was the development of subgrid-scale (SGS) models for large-eddy simulations of flows involving shock-turbulence interaction and multi-material mixing, that were to be validated with the DNS databases generated during the program. The numerical codes developed are designed for massively-parallel computer architectures, ensuring good scaling performance. Their algorithms were validated by means of a sequence of benchmark problems. The original multi-stage plan for this five-year project included the following milestones: 1) refinement of numerical algorithms for application to the shock-turbulence interaction problem and multi-material mixing (years 1-2); 2) direct numerical simulations (DNS) of canonical shock-turbulence interaction (years 2-3), targeted at improving our understanding of the physics behind the combined two phenomena and also at guiding the development of SGS models; 3) large-eddy simulations (LES) of shock-turbulence interaction (years 3-5), improving SGS models based on the DNS obtained in the previous phase; 4) DNS of planar/spherical RM multi-material mixing (years 3-5), also with the two-fold objective of gaining insight into the relevant physics of this instability and aiding in devising new modeling strategies for multi-material mixing; 5) LES of planar/spherical RM mixing (years 4-5), integrating the improved SGS and multi-material models developed in stages 3 and 5. This final report is outlined as follows. Section 2 shows an assessment of numerical algorithms that are best suited for the numerical simulation of compressible flows involving turbulence and shock phenomena. ...
Date: October 1, 2012
Creator: Lele, Sanjiva
Partner: UNT Libraries Government Documents Department

Development of combinatorial bacteria for metal and radionuclide bioremediation

Description: The grant concerned chromate [Cr(VI)] bioremediation and it was our aim from the outset to construct individual bacterial strains capable of improved bioremediation of multiple pollutants and to identify the enzymes suited to this end. Bacteria with superior capacity to remediate multiple pollutants can be an asset for the cleanup of DOE sites as they contain mixed waste. I describe below the progress made during the period of the current grant, providing appropriate context.
Date: June 15, 2006
Creator: A. C. Matin, Ph. D.
Partner: UNT Libraries Government Documents Department

Nanosensors as Reservoir Engineering Tools to Map Insitu Temperature Distributions in Geothermal Reservoirs

Description: The feasibility of using nanosensors to measure temperature distribution and predict thermal breakthrough in geothermal reservoirs is addressed in this report. Four candidate sensors were identified: melting tin-bismuth alloy nanoparticles, silica nanoparticles with covalently-attached dye, hollow silica nanoparticles with encapsulated dye and impermeable melting shells, and dye-polymer composite time-temperature indicators. Four main challenges associated with the successful implementation of temperature nanosensors were identified: nanoparticle mobility in porous and fractured media, the collection and detection of nanoparticles at the production well, engineering temperature sensing mechanisms that are both detectable and irreversible, and inferring the spatial geolocation of temperature measurements in order to map temperature distribution. Initial experiments were carried out to investigate each of these challenges. It was demonstrated in a slim-tube injection experiment that it is possible to transport silica nanoparticles over large distances through porous media. The feasibility of magnetic collection of nanoparticles from produced fluid was evaluated experimentally, and it was estimated that 3% of the injected nanoparticles were recovered in a prototype magnetic collection device. An analysis technique was tailored to nanosensors with a dye-release mechanism to estimate temperature measurement geolocation by analyzing the return curve of the released dye. This technique was used in a hypothetical example problem, and good estimates of geolocation were achieved. Tin-bismuth alloy nanoparticles were synthesized using a sonochemical method, and a bench heating experiment was performed using these nanoparticles. Particle growth due to melting was observed, indicating that tin-bismuth nanoparticles have potential as temperature nanosensors
Date: June 15, 2011
Creator: Ames, Morgan
Partner: UNT Libraries Government Documents Department

Dynamic spatial organization of multi-protein complexes controlling microbial polar organization, chromosome replication, and cytokinesis

Description: This project was a program to develop high-throughput methods to identify and characterize spatially localized multiprotein complexes in bacterial cells. We applied a multidisciplinary “systems engineering” approach to the detailed characterization of localized multi-protein structures in vivo – a problem that has previously been approached on a fragmented, piecemeal basis.
Date: June 18, 2012
Creator: McAdams, Harley; Shapiro, Lucille; Horowitz, Mark; Andersen, Gary; Downing, Kenneth; Earnest, Thomas et al.
Partner: UNT Libraries Government Documents Department

Simulation of Radon Transport in Geothermal Reservoirs

Description: Numerical simulation of radon transport is a useful adjunct in the study of radon as an in situ tracer of hydrodynamic and thermodynamic numerical model has been developed to assist in the interpretation of field experiments. The model simulates transient response of radon concentration in wellhead geofluid as a function of prevailing reservoir conditions. The radon simulation model has been used to simulate radon concentration response during production drawdown and two flowrate transient tests in vapor-dominated systems. Comparison of model simulation with experimental data from field tests provides insight in the analysis of reservoir phenomena such as propagation of boiling fronts, and estimates of reservoir properties of porosity and permeability thickness.
Date: December 15, 1983
Creator: Semprini, Lewis & Kruger, Paul
Partner: UNT Libraries Government Documents Department

Slug Test Data Analysis in Reservoirs with Double Porosity Behaviour

Description: Pressure analysis for a slug test which corresponds to the flow period of a Drill Stem test is extended to wells in reservoirs with double-porosity behaviour. Solutions are obtained for either pseudo-steady state or transient interporosity flow. The distinctive specific features of both solutions are identified. Results presented are applicable to both naturally-fractured and layered reservoirs with the more permeable layer connecting to the wellbore. Type curves based on the pseudo-steady or transient interporosity flow are presented. These type curves are similar to the existing homogenous single layer type curve with addition of interporosity flow lines indicating double-porosity behaviour.
Date: December 15, 1983
Creator: Mateen, Khalid & Ramey, Henry J. Jr.
Partner: UNT Libraries Government Documents Department

Matrix Diffusion and its Effect on the Modeling of Tracer Returns from the Fractured Geothermal Reservoir at Wairakei, New Zealand

Description: Tracer tests performed at the geothermal reservoir at Wairakei, New Zealand have been analyzed, using a mathematical and physical model in which tracer flows through individual fractures with diffusion into the surrounding porous matrix. Model calculations matched well with the observed tracer return profiles. From the model, first tracer arrival times and the number of individual fractures (the principal conduits of fluid flow in the reservoir) joining the injector-producer wells can be determined. if the porosity, adsorption distribution coefficient, bulk density and effective diffusion coefficient are nown, fracture widths may be estimated. Hydrodynamic dispersion down the length of the fracture is a physical component not taken into account in this model. Future studies may be warranted in order to determine the necessity of including this factor. In addition to the tracer profile matching by the matrix diffusion model, comparisons with a simpler fracture flow model by Fossum and Horne (1982) were made. The inclusion of the matrix diffusion effects was seen to significantly improve the fit to the observed data.
Date: December 15, 1983
Creator: Jensen, Clair L. & Horne, Roland N.
Partner: UNT Libraries Government Documents Department

Fracture Characterization in Enhanced Geothermal Systems by Wellbore and Reservoir Analysis

Description: This report highlights the work that was done to characterize fractured geothermal reservoirs using production data. That includes methods that were developed to infer characteristic functions from production data and models that were designed to optimize reinjection scheduling into geothermal reservoirs, based on these characteristic functions. The characterization method provides a robust way of interpreting tracer and flow rate data from fractured reservoirs. The flow-rate data are used to infer the interwell connectivity, which describes how injected fluids are divided between producers in the reservoir. The tracer data are used to find the tracer kernel for each injector-producer connection. The tracer kernel describes the volume and dispersive properties of the interwell flow path. A combination of parametric and nonparametric regression methods were developed to estimate the tracer kernels for situations where data is collected at variable flow-rate or variable injected concentration conditions. The characteristic functions can be used to calibrate thermal transport models, which can in turn be used to predict the productivity of geothermal systems. This predictive model can be used to optimize injection scheduling in a geothermal reservoir, as is illustrated in this report.
Date: June 30, 2012
Creator: Roland N. Horne, Kewen Li, Mohammed Alaskar, Morgan Ames, Carla Co, Egill Juliusson, Lilja Magnusdottir
Partner: UNT Libraries Government Documents Department

The Dynamics of Adsorption on Clean and Adsorbate-Modified Transition Metal and Metal Oxide Surfaces

Description: Research directed toward understanding the dynamical factors governing the adsorption of molecules typically involved in heterogeneous catalytic processes has been continued. Adsorption is the first step in any catalytic process, and predictions of rates of adsorption are fundamental to calculations of rates of catalytic reactions. Dissociative adsorption can occur either directly upon impact with the surface or as the result of the migration of a temporarily trapped species across the surface. Alkane activation exhibits both of these pathways for reaction on metal surfaces. We have focused on the dynamics of dissociative adsorption of low molecular weight alkanes on single crystal surfaces of platinum group metals. The overall objective of these studies was to make a quantitative comparison of the dissociation probabilities of C{sub 2}-C{sub 4} alkanes on different metals in order to assess the effects of the structures of the different alkanes and the intrinsic differences of the metals on reactivity. First, an unusual and somewhat unexpected difference is observed in the reactivity of linear and branched alkanes. Further, the reactivity of each alkane is significantly higher on Pt(111) than on Pd(111). It has also been observed that the trapping probabilities for the alkanes are higher on Pd(111) due to a larger dissipation of energy to lattice vibrations upon collision, suggesting that energy dissipation in the reaction coordinate into phonons may be involved in dissociative adsorption. We have thus focused on the dynamics of dissociative adsorption of low molecular weight alkanes on single crystal surfaces of platinum, palladium and nickel in order to assess the role of energy dissipation from the incident molecule and the differences of the reactivity of the different metals. We observe that the reactivity of each of the alkanes studied to date differs by only a small amount. On the contrary, due to the dissipation of ...
Date: March 31, 2006
Creator: Madix, Robert J.
Partner: UNT Libraries Government Documents Department

Experimental Investigation and High Resolution Simulation of In-Situ Combustion Processes

Description: This final technical report describes work performed for the project 'Experimental Investigation and High Resolution Numerical Simulator of In-Situ Combustion Processes', DE-FC26-03NT15405. In summary, this work improved our understanding of in-situ combustion (ISC) process physics and oil recovery. This understanding was translated into improved conceptual models and a suite of software algorithms that extended predictive capabilities. We pursued experimental, theoretical, and numerical tasks during the performance period. The specific project objectives were (i) identification, experimentally, of chemical additives/injectants that improve combustion performance and delineation of the physics of improved performance, (ii) establishment of a benchmark one-dimensional, experimental data set for verification of in-situ combustion dynamics computed by simulators, (iii) develop improved numerical methods that can be used to describe in-situ combustion more accurately, and (iv) to lay the underpinnings of a highly efficient, 3D, in-situ combustion simulator using adaptive mesh refinement techniques and parallelization. We believe that project goals were met and exceeded as discussed.
Date: April 30, 2008
Creator: Gerritsen, Margot & Kovscek, Tony
Partner: UNT Libraries Government Documents Department

Experimental Investigation and High Resolution Simulator of In-Situ Combustion Processes

Description: Accurate simulation of in-situ combustion processes is computationally very challenging because the spatial and temporal scales over which the combustion process takes place are very small. In this current and thirteenth report, we report on our continuing development of a Virtual Kinetic Cell model and our continuing experimental program.
Date: December 31, 2006
Creator: Gerritsen, Margot & Kovscek, Anthony R.
Partner: UNT Libraries Government Documents Department

Experimental Investigation and High Resolution Simulator of In-Situ Combustion Processes

Description: Accurate simulation of in-situ combustion processes is computationally very challenging because the spatial and temporal scales over which the combustion process takes place are very small. In this current and eleventh report, we report on the development of a virtual kinetic cell (VKC) that aids the study of the interaction between kinetics and phase behavior. The VKC also provides an excellent tool for developing and testing specialized solvers for the stiff kinetics encountered in ISC processes.
Date: July 1, 2006
Creator: Gerritsen, Margot & Kovscek, Anthony R.
Partner: UNT Libraries Government Documents Department

Experimental Investigation and High Resolution Simulator of In-Situ Combustion Processes

Description: Accurate simulation of in-situ combustion processes is computationally very challenging because the spatial and temporal scales over which the combustion process takes place are very small. In this current and fourteenth report, we report on our continued numerical experimentation with the Virtual Kinetic Cell and our continuing experimental program.
Date: March 31, 2007
Creator: Gerritsen, Margot & Kovscek, Anthony
Partner: UNT Libraries Government Documents Department

GEOCHEMICAL CONTROLS ON NUCLEAR MAGNETIC RESONANCE MEASUREMENTS

Description: Proton nuclear magnetic resonance (NMR) is used in the Earth Sciences as a means of obtaining information about the molecular-scale environment of fluids in porous geological materials. Laboratory experiments were conducted to advance our fundamental understanding of the link between the NMR response and the geochemical properties of geological materials. In the first part of this research project, we studied the impact of both the surface-area-to-volume ratio (S/V) of the pore space and the surface relaxivity on the NMR response of fluids in sand-clay mixtures. This study highlighted the way in which these two parameters control our ability to use NMR measurements to detect and quantify fluid saturation in multiphase saturated systems. The second part of the project was designed to explore the way in which the mineralogic form of iron, as opposed to simply the concentration of iron, affects the surface relaxation rate and, more generally, the NMR response of porous materials. We found that the magnitude of the surface relaxation rate was different for the various iron-oxide minerals because of changes in both the surface-area-to-volume ratio of the pore space, and the surface relaxivity. Of particular significance from this study was the finding of an anomalously large surface relaxivity of magnetite compared to that of the other iron minerals. Differences in the NMR response of iron minerals were seen in column experiments during the reaction of ferrihydrite-coated quartz sand with aqueous Fe(II) solutions to form goethite, lepidocrocite and magnetite; indicating the potential use of NMR as a means of monitoring geochemical reactions. The final part of the research project investigated the impact of heterogeneity, at the pore-scale, on the NMR response. This work highlighted the way in which the geochemistry, by controlling the surface relaxivity, has a significant impact on the link between NMR data and the microgeometry ...
Date: August 25, 2008
Creator: Knight, Rosemary
Partner: UNT Libraries Government Documents Department

Final Progress Report: FRACTURE AND SUBCRITICAL DEBONDING IN THIN LAYERED STRUCTURES: EXPERIMENTS AND MULTI-SCALE MODELING

Description: Final technical report detailing unique experimental and multi-scale computational modeling capabilities developed to study fracture and subcritical cracking in thin-film structures. Our program to date at Stanford has studied the mechanisms of fracture and fatigue crack-growth in structural ceramics at high temperature, bulk and thin-film glasses in selected moist environments where we demonstrated the presence of a true mechanical fatigue effect in some glass compositions. We also reported on the effects of complex environments and fatigue loading on subcritical cracking that effects the reliability of MEMS and other micro-devices using novel micro-machined silicon specimens and nanomaterial layers.
Date: August 30, 2005
Creator: Dauskardt, Reinhold H.
Partner: UNT Libraries Government Documents Department

Monitoring Uranium Transformations Determined by the Evolution of Biogeochemical Processes: Design of Mixed Batch Reactor and Column Studies at Oak Ridge National Laboratory

Description: With funds provided by the US DOE, Argonne National Laboratory subcontracted the design of batch and column studies to a Stanford University team with field experience at the ORNL IFRC, Oak Ridge, TN. The contribution of the Stanford group ended in 2011 due to budget reduction in ANL. Over the funded research period, the Stanford research team characterized ORNL IFRC groundwater and sediments and set up microcosm reactors and columns at ANL to ensure that experiments were relevant to field conditions at Oak Ridge. The results of microcosm testing demonstrated that U(VI) in sediments was reduced to U(IV) with the addition of ethanol. The reduced products were not uraninite but were instead U(IV) complexes associated with Fe. Fe(III) in solid phase was only partially reduced. The Stanford team communicated with the ANL team members through email and conference calls and face to face at the annual ERSP PI meeting and national meetings.
Date: April 17, 2013
Creator: Criddle, Craig S. & Wu, Weimin
Partner: UNT Libraries Government Documents Department

Multi-Attribute Seismic/Rock Physics Approach to Characterizing Fractured Reservoirs

Description: Most current seismic methods to seismically characterize fractures in tight reservoirs depend on a few anisotropic wave propagation signatures that can arise from aligned fractures. While seismic anisotropy can be a powerful fracture diagnostic, a number of situations can lessen its usefulness or introduce interpretation ambiguities. Fortunately, laboratory and theoretical work in rock physics indicates that a much broader spectrum of fracture seismic signatures can occur, including a decrease in P- and S-wave velocities, a change in Poisson's ratio, an increase in velocity dispersion and wave attenuation, as well as well as indirect images of structural features that can control fracture occurrence. The goal of this project was to demonstrate a practical interpretation and integration strategy for detecting and characterizing natural fractures in rocks. The approach was to exploit as many sources of information as possible, and to use the principles of rock physics as the link among seismic, geologic, and log data. Since no single seismic attribute is a reliable fracture indicator in all situations, the focus was to develop a quantitative scheme for integrating the diverse sources of information. The integrated study incorporated three key elements: The first element was establishing prior constraints on fracture occurrence, based on laboratory data, previous field observations, and geologic patterns of fracturing. The geologic aspects include analysis of the stratigraphic, structural, and tectonic environments of the field sites. Field observations and geomechanical analysis indicates that fractures tend to occur in the more brittle facies, for example, in tight sands and carbonates. In contrast, strain in shale is more likely to be accommodated by ductile flow. Hence, prior knowledge of bed thickness and facies architecture, calibrated to outcrops, are powerful constraints on the interpreted fracture distribution. Another important constraint is that fracturing is likely to be more intense near faults--sometimes referred to as ...
Date: November 30, 2004
Creator: Mavko, Gary
Partner: UNT Libraries Government Documents Department

Seismic and Rockphysics Diagnostics of Multiscale Reservoir Textures

Description: As part of our study on ''Relationships between seismic properties and rock microstructure'', we have continued our work on analyzing shale textures from scanning acoustic microscope images. Our analysis is now extended to over 280 images of shales, giving us better statistics. The shales cover a range of depths and maturity. We estimate different statistical measures for characterizing heterogeneity and textures from scanning acoustic microscope (SAM) images of shale microstructures. Characterizing and understanding the microgeometry, their textures, scales, and textural anisotropy is important for better understanding the role of microgeometry on effective elastic properties. We analyzed SAM images from Bakken shale, Bazhenov shale, and Woodford shale. We observed quantifiable and consistent patterns linking texture, shale maturity, and elastic P-wave impedance. The textural heterogeneity and P-wave impedance increase with increasing maturity (decreasing kerogen content), while there is a general decrease in textural anisotropy with maturity. We also found a reasonably good match between elastic impedance estimated from SAM images and impedance computed from ultrasonic measurements.
Date: May 1, 2004
Creator: Mavko, Gary
Partner: UNT Libraries Government Documents Department

Seismic and Rockphysics Diagnostics of Multiscale Reservoir Textures

Description: As part of our study on ''Relationships between seismic properties and rock microstructure'', we have studied (1) Kerogen-rich shales using Scanning Acoustic Microscopy and ultrasonic wave propagation. We find that an increase in elastic modulus with increasing kerogen maturity can be directly related to the microstructural acoustic impedance changes. A positive relation is established between microstructural changes and velocity variations as functions of kerogen maturity. (2) Elastic properties of clay minerals using Atomic Force Acoustic Microscopy and Scanning Acoustic Microscopy. We show the effect of clay minerals in contact zones as load-bearing constituents of rocks (3) Elastic properties of unconsolidated sediments in an effort to quantify attributes for detection of overpressures from seismic and for effects of stress-induced velocity anisotropy in sediments (4) We have initiated efforts for velocity upscaling to quantify long-wavelength and short-wavelength velocity behavior and the scale-dependent dispersion caused by sediment variability in different depositional environments.
Date: November 1, 2002
Creator: Mavko, Gary
Partner: UNT Libraries Government Documents Department