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Dual-Environment Effects on the Oxidation of Metallic Interconnects

Description: Metallic interconnects in solid oxide fuel cells are exposed to a dual environment: fuel on one side (i.e., H2 gas) and oxidizer on the other side (i.e., air). It has been observed that the oxidation behavior of thin stainless steel sheet in air is changed by the presence of H2 on the other side of the sheet. The resulting dual-environment scales are flaky and more friable than the single-environment scales. The H2 disrupts the scale on the air side. A model to explain some of the effects of a dual environment is presented where hydrogen diffusing through the stainless steel sheet reacts with oxygen diffusing through the scale to form water vapor, which has sufficient vapor pressure to mechanically disrupt the scale. Experiments on preoxidized 316L stainless steel tubing exposed to air-air, H2-air, and H2-Ar environments are reported in support of the model.
Date: 2006-08~
Creator: Holcomb, Gordon R.; Ziomek-Moroz, Malgorzata; Cramer, Stephen D.; Covino, Bernard S., Jr. & Bullard, Sohpie J.
Partner: UNT Libraries Government Documents Department

Edge Stability and Transport Control with Resonant Magnetic Perturbations in Collisionless Tokamak Plasmas

Description: A critical issue for fusion plasma research is the erosion of the first wall of the experimental device due to impulsive heating from repetitive edge magneto-hydrodynamic (MHD) instabilities known as 'edge-localized modes' (ELMs). Here, we show that the addition of small resonant magnetic field perturbations completely eliminates ELMs while maintaining a steady-state high-confinement (H-mode) plasma. These perturbations induce a chaotic behavior in the magnetic field lines, which reduces the edge pressure gradient below the ELM instability threshold. The pressure gradient reduction results from a reduction in particle content of the plasma, rather than an increase in the electron thermal transport. This is inconsistent with the predictions of stochastic electron heat transport theory. These results provide a first experimental test of stochastic transport theory in a highly rotating, hot, collisionless plasma and demonstrate a promising solution to the critical issue of controlling edge instabilities in fusion plasma devices.
Date: June 13, 2006
Creator: Evans, T E; Moyer, R A; Burrell, K H; Fenstermacher, M E; Joseph, I; Leonard, A W et al.
Partner: UNT Libraries Government Documents Department

Structural, optical and electrical properties of WOxNy filmsdeposited by reactive dual magnetron sputtering

Description: Thin films of tungsten oxynitride were prepared by dual magnetron sputtering of tungsten using argon/oxygen/nitrogen gas mixtures with various nitrogen/oxygen ratios. The presence of even small amounts of oxygen had a great effect not only on the composition but on the structure of WOxNy films, as shown by Rutherford backscattering and x-ray diffraction, respectively. Significant incorporation of nitrogen occurred only when the nitrogen partial pressure exceeded 89 percent of the total reactive gas pressure. Sharp changes in the stoichiometry, deposition rate, room temperature resistivity, electrical activation energy and optical band gap were observed when the nitrogen/oxygen ratio was high.The deposition rate increased from 0.31 to 0.89 nm/s, the room temperature resistivity decreased from 1.65 x 108 to 1.82 x 10-2 ?cm, the electrical activation energy decreased from 0.97 to 0.067 eV, and the optical band gap decreased from 3.19 to 2.94 eV upon nitrogen incorporation into the films. WOxNy films were highly transparent as long as the nitrogen incorporation was low, and were brownish (absorbing) and partially reflecting as nitrogen incorporation became significant.
Date: June 5, 2006
Creator: Mohamed, Sodky H. & Anders, Andre
Partner: UNT Libraries Government Documents Department

Controlled VLS Growth of Indium, Gallium and Tin Oxide Nanowiresvia Chemical Vapor Transport

Description: We utilized a vapor-liquid-solid growth technique to synthesize indium oxide, gallium oxide, and tin oxide nanowires using chemical vapor transport with gold nanoparticles as the catalyst. Using identical growth parameters we were able to synthesize single crystal nanowires typically 40-100 nm diameter and more than 10-100 microns long. The products were characterized by means of XRD, SEM and HRTEM. All the wires were grown under the same growth conditions with growth rates inversely proportional to the source metal vapor pressure. Initial experiments show that different transparent oxide nanowires can be grown simultaneously on a single substrate with potential application for multi-component gas sensors.
Date: March 13, 2006
Creator: Johnson, M.C.; Aloni, S.; McCready, D.E. & Bourret-Courchesne, E.D.
Partner: UNT Libraries Government Documents Department

Coupled Thermal and Water Management in Polymer-Electrolyte FuelCells

Description: Thermal and water management are intricately coupled in polymer-electrolyte fuel cells. In this paper, we simulate fuel-cell performance and account for nonisothermal phenomena. The transport of water due to a temperature gradient and its associated effects on performance are described, with the increase of reactant dilution by the water-vapor partial pressure being the most dominant. In addition, simulations are undergone to find the optimum operating temperature and maximum power density as a function of external heat-transfer coefficient. The shape of the optimization curves and the magnitudes of the nonisothermal phenomena are also detailed and explained.
Date: November 1, 2006
Creator: Weber, Adam Z. & Newman, John
Partner: UNT Libraries Government Documents Department

Cathodic Vacuum Arc Plasma of Thallium

Description: Thallium arc plasma was investigated in a vacuum arc ionsource. As expected from previous consideration of cathode materials inthe Periodic Table of the Elements, thallium plasma shows lead-likebehavior. Its mean ion charge state exceeds 2.0 immediately after arctriggering, reaches the predicted 1.60 and 1.45 after about 100 microsecand 150 microsec, respectively. The most likely ion velocity is initially8000 m/s and decays to 6500 m/s and 6200 m/s after 100 microsec and 150microsec, respectively. Both ion charge states and ion velocities decayfurther towards steady state values, which are not reached within the 300microsec pulses used here. It is argued that the exceptionally high vaporpressure and charge exchange reactions are associated with theestablishment of steady state ion values.
Date: October 2, 2006
Creator: Yushkov, Georgy Yu. & Anders, Andre
Partner: UNT Libraries Government Documents Department

Hydromechanical modeling of pulse tests that measure both fluidpressure and fracture-normal displacement of the Coaraze Laboratory site,France

Description: In situ fracture mechanical deformation and fluid flowinteractions are investigated through a series of hydraulic pulseinjection tests, using specialized borehole equipment that cansimultaneously measure fluid pressure and fracture displacements. Thetests were conducted in two horizontal boreholes spaced one meter apartvertically and intersecting a near-vertical highly permeable faultlocated within a shallow fractured carbonate rock. The field data wereevaluated by conducting a series of coupled hydromechanical numericalanalyses, using both distinct-element and finite-element modelingtechniques and both two- and three-dimensional model representations thatcan incorporate various complexities in fracture network geometry. Oneunique feature of these pulse injection experiments is that the entiretest cycle, both the initial pressure increase and subsequent pressurefall-off, is carefully monitored and used for the evaluation of the insitu hydromechanical behavior. Field test data are evaluated by plottingfracture normal displacement as a function of fluid pressure, measured atthe same borehole. The resulting normal displacement-versus-pressurecurves show a characteristic loop, in which the paths for loading(pressure increase) and unloading (pressure decrease) are different. Bymatching this characteristic loop behavior, the fracture normal stiffnessand an equivalent stiffness (Young's modulus) of the surrounding rockmass can be back-calculated. Evaluation of the field tests by couplednumerical hydromechanical modeling shows that initial fracture hydraulicaperture and normal stiffness vary by a factor of 2 to 3 for the twomonitoring points within the same fracture plane. Moreover, the analysesshow that hydraulic aperture and the normal stiffness of the pulse-testedfracture, the stiffness of surrounding rock matrix, and the propertiesand geometry of the surrounding fracture network significantly affectcoupled hydromechanical responses during the pulse injection test. Morespecifically, the pressure-increase path of the normaldisplacement-versus-pressure curve is highly dependent on thehydromechanical parameters of the tested fracture and the stiffness ofthe matrix near the injection point, whereas the pressure-decrease pathis highly influenced by mechanical processes within a larger portion ofthe surrounding fractured rock.
Date: April 22, 2006
Creator: Cappa, F.; Guglielmi, Y.; Rutqvist, J.; Tsang, C-F. & Thoraval, A.
Partner: UNT Libraries Government Documents Department

Dynamic coupling of volcanic CO2 flow and wind at the HorseshoeLake tree kill, Mammoth Mountain, CA

Description: We investigate spatio-temporal relationships between soilCO2 flux (FCO2), meteorological variables, and topography over a ten-dayperiod (09/12/2006 to 09/21/2006) at the Horseshoe Lake tree kill,Mammoth Mountain, CA. Total CO2 discharge varied from 16 to 52 t d-1,suggesting a decline in CO2 emissions over decadal timescales. Weobserved systematic changes in FCO2 in space and time in association witha weather front with relatively high wind speeds from the west and lowatmospheric pressures. The largest FCO2 changes were observed inrelatively high elevation areas. The variations in FCO2 may be due todynamic coupling of wind-driven airflow through the subsurface and flowof source CO2 at depth. Our results highlight the influence of weatherfronts on volcanic gas flow in the near-surface environment and how thisinfluence can vary spatially within a study area.
Date: November 20, 2006
Creator: Lewicki, J.L.; Hilley, G.E.; Tosha, T.; Aoyagi, R.; Yamamoto, K. & Benson, S.M.
Partner: UNT Libraries Government Documents Department

Separation of Carbon Dioxide from Flue Gas Using Ion Pumping

Description: We are developing a new way of separating carbon dioxide from flue gas based on ionic pumping of carbonate ions dissolved in water. Instead of relying on large temperature or pressure changes to remove carbon dioxide from solvent used to absorb it from flue gas, the ion pump increases the concentration of dissolved carbonate ion in solution. This increases the overlying vapor pressure of carbon dioxide gas, which can be removed from the downstream side of the ion pump as a nearly pure gas. This novel approach to increasing the concentration of the extracted gas permits new approaches to treating flue gas. The slightly basic water used as the extraction medium is impervious to trace acid gases that destroy existing solvents, and no pre-separation is necessary. The simple, robust nature of the process lends itself to small separation plants. Although the energy cost of the ion pump is significant, we anticipate that it will be compete favorably with the current 35% energy penalty of chemical stripping systems in use at power plants. There is the distinct possibility that this simple method could be significantly more efficient than existing processes.
Date: April 21, 2006
Creator: Aines, R.; Bourcier, W. L. & Johnson, M. R.
Partner: UNT Libraries Government Documents Department


Description: Radioactive wastes are confined in 49 underground storage tanks at the Savannah River Site. The waste is transported between tanks via underground transfer piping. An assessment of the structural integrity of the transfer piping was performed to ensure that the present condition of the piping was sound and to provide life expectancy estimates for the piping based on anticipated service. The assessment reviewed the original design of the piping, the potential and observed degradation mechanisms, the results from past inspections of the piping, and a Fitness-For-Service evaluation for a section of piping that experienced pitting in a locally thinned area. The assessment concluded that the piping was structurally sound. Assuming that service conditions remain the same, the piping will remain functional for its intended service life.
Date: April 25, 2006
Creator: Wiersma, B
Partner: UNT Libraries Government Documents Department


Description: It is important to recognize the presence of Non-Aqueous Phase Liquids (NAPLs) in soils at a waste site in order to design and construct a successful remediation system. NAPLs often manifest as a complex, multi-component mixture of organic compounds that can occur in environmental media, such as vadose zone soil, where the mixture will partition and equilibrate with soil particles, pore vapor, and pore water. Complex organic mixtures can greatly complicate the determination and quantification of NAPL in soil due to inter-media transfer. NAPL thresholds can also change because of mixture physical properties and can disguise the presence of NAPL. A unique analytical method and copyrighted software have been developed at the Department of Energy's Savannah River Site that facilitates solution of this problem. The analytical method uses a classic chemistry approach and applies the principals of solubility limit theory, Raoult's Law, and equilibrium chemistry to derive an accurate estimation of NAPL presence and quantity. The method is unique because it calculates an exact result that is mass balanced for each physical state, chemical mixture component, and mixture characteristics. The method is also unique because the solution can be calculated on both a wet weight and dry weight basis--a factor which is often overlooked. The software includes physical parameters for 300 chemicals in a database that self-loads into the model to save time. The method accommodates up to 20 different chemicals in a multi-component mixture analysis. A robust data display is generated including important parameters of the components and mixture including: NAPL thresholds for individual chemical components within the mixture, mass distribution in soil for each physical state, molar fractions, density, vapor pressure, solubility, mass balance, media concentrations, residual saturation, and modest graphing capabilities. This method and software are power tools to simplify otherwise tedious calculations and eliminate guesswork for ...
Date: September 22, 2006
Creator: Rucker, G
Partner: UNT Libraries Government Documents Department


Description: Savannah River National Laboratory (SRNL) performed pilot-scale hydraulic/chemical testing of spherical resorcinol formaldehyde (RF) ion exchange (IX) resin for the River Protection Project-Hanford Tank Waste Treatment & Immobilization Plant (WTP) Project. The RF resin cycle testing was conducted in two pilot-scale IX columns, 1/4 and 1/2 scale. A total of twenty-three hydraulic/chemical cycles were successfully completed on the spherical RF resin. Seven of the cycles were completed in the 12 inch IX Column and sixteen cycles were completed in the 24 inch IX Column. Hydraulic testing showed that the permeability of the RF resin remained essentially constant, with no observed trend in the reduction of the permeability as the number of cycles increased. The permeability during the pilot-scale testing was 2 1/2 times better than the design requirements of the WTP full-scale system. The permeability of the resin bed was uniform with respect to changes in bed depth. Upflow Regeneration and Simulant Introduction in the IX columns revealed another RF resin benefit; negligible radial pressures to the column walls from the swelling of resin beads. In downflow of the Regeneration and Simulant Introduction steps, the resin bed particles pack tightly together and produce higher hydraulic pressures than that found in upflow. Also, upflow Simulant Introduction produced an ideal level bed for the twenty cycles completed using upflow Simulant Introduction. Conversely, the three cycles conducted using downflow Simulant Introduction produced an uneven bed surface with erosion around the thermowells. The RF resin bed in both columns showed no tendency to form fissures or pack more densely as the number of cycles increased. Particle size measurements of the RF resin showed no indication of particle size change (for a given chemical) with cycles and essentially no fines formation. Micrographs comparing representative bead samples before and after testing indicated no change in bead ...
Date: November 8, 2006
Creator: Adamson, D
Partner: UNT Libraries Government Documents Department


Description: A thin metallic sheet was bonded to the outer surface of a laminated composite curved beam as a bumper layer. It was believed that a metallic bumper layer such as an aluminum thin sheet would be able to intercept any lateral impacting force and absorb impact energy through plastic deformation. Since aluminum is comparatively light weight, a thin sheet will not result in a significant increase in structural weight. Results showed that impact damage occurred primarily in the bumper layer, thereby resulting in a much higher residual bending strength compared to the control specimen.
Date: July 1, 2006
Creator: Ibekwe, S.I.; Li, G.; Pang, S.S. & and Smith, B. H.
Partner: UNT Libraries Government Documents Department

Quantifying the Diffusion of a Fluid through Membranes by RemoteDetection MRI

Description: We present a method to measure self-diffusion acrossmembranes without the need for concentration or pressure gradients.Hyperpolarized xenon in combination with remote detection of NMR allowsthe measurement of membrane permeation, even in the gas phase. Theresulting images allow quantification of the amount of fluid diffusedthrough the membrane, and represent an alternative, potentially moreprecise way of measuring a membrane diffusion coefficient. The use ofremote detection of NMR allows for non-invasive signal encoding coupledto sensitive detection, making this approach ideal for the study ofdiffusion in intact devices such as fuel cells or separationsystems.
Date: October 24, 2006
Creator: Telkki, Ville-Veikko; Hilty, Christian; Garcia, Sandra; Harel,Elad & Pines, Alexander
Partner: UNT Libraries Government Documents Department

High Quality Electron Bunches up to 1 GeV from Laser WakefieldAcceleration at LBNL

Description: Experiments at the LOASIS laboratory of LBNL havedemonstrated production of 100 MeV to 1 GeV electron bunches with lowenergy spread and low divergence from laser wakefield acceleration. Theradiation pressure of a 10 TW laser pulse, guided over 10 diffractionranges by a few-mm long plasma density channel, was used to drive anintense plasma wave (wakefield), producing electron bunches with energieson the order of 100 MeV and acceleration gradients on the order of 100GV/m. Beam energy was increased from 100 MeV to 1 GeV by using a few-cmlong guiding channel at lower density, driven by a 40 TW laser,demonstrating the anticipated scaling to higher beam energies. Particlesimulations indicate that the low energy spread beams were produced fromself-trapped electrons through the interplay of trapping, loading, anddephasing. Other experiments and simulations are also underway to controlinjection of particles into the wake, and hence improve beam quality andstability further.
Date: July 1, 2006
Creator: Esarey, E.; Nagler, B.; Gonsalves, A.J.; Toth, Cs.; Nakamura, K.; Geddes, C.G.R. et al.
Partner: UNT Libraries Government Documents Department

Low energy spread 100 MeV-1 GeV electron bunches from laserwakefiel d acceleration at LOASIS

Description: Experiments at the LOASIS laboratory of LBNL recentlydemonstrated production of 100 MeV electron beams with low energy spreadand low divergence from laser wakefield acceleration. The radiationpressure of a 10 TW laser pulse guided over 10 diffraction ranges by aplasma density channel was used to drive an intense plasma wave(wakefield), producing acceleration gradients on the order of 100 GV/m ina mm-scale channel. Beam energy has now been increased from 100 to 1000MeV by using a cm-scale guiding channel at lower density, driven by a 40TW laser, demonstrating the anticipated scaling to higher beam energies.Particle simulations indicate that the low energy spread beams wereproduced from self trapped electrons through the interplay of trapping,loading, and dephasing. Other experiments and simulations are alsounderway to control injection of particles into the wake, and henceimprove beam quality and stability further.
Date: August 1, 2006
Creator: Geddes, C.G.R.; Esarey, E.; Michel, P.; Nagler, B.; Nakamura, K.; Plateau, G.R. et al.
Partner: UNT Libraries Government Documents Department

A Permeability Model for Coal and Other Fractured, Sorptive-Elastic Media

Description: This paper describes the derivation of a new equation that can be used to model the permeability behavior of a fractured, sorptive-elastic media, such as coal, under variable stress conditions commonly used during measurement of permeability data in the laboratory. The model is derived for cubic geometry under biaxial or hydrostatic confining pressures. The model is also designed to handle changes in permeability caused by adsorption and desorption of gases from the matrix blocks. The model equations can be used to calculate permeability changes caused by the production of methane from coal as well as the injection of gases, such as carbon dioxide, for sequestration in coal. Sensitivity analysis of the model found that each of the input variables can have a significant impact on the outcome of the permeability forecast as a function of changing pore pressure; thus, accurate input data are essential. The permeability model can also be used as a tool to determine input parameters for field simulations by curve-fitting laboratory-generated permeability data. The new model is compared to two other widely used coal permeability models using a hypothetical coal with average properties.
Date: October 1, 2006
Creator: Robertson, Eric P. & Christiansen, Richard L.
Partner: UNT Libraries Government Documents Department

Anodic Behavior of Alloy 22 in High Nitrate Brines at Temperatures Higher than 100(degree)C

Description: Alloy 22 (N06022) may be susceptible to crevice corrosion in chloride solutions. Nitrate acts as an inhibitor to crevice corrosion. Several papers have been published regarding the effect of nitrate on the corrosion resistance of Alloy 22 at temperatures 100 C and lower. However, very little is known about the behavior of this alloy in highly concentrated brines at temperatures above 100 C. In the current work, electrochemical tests have been carried out to explore the anodic behavior of Alloy 22 in high chloride high nitrate electrolytes at temperatures as high as 160 C at ambient atmospheres. Even though Alloy 22 may adopt corrosion potentials in the order of +0.5 V (in the saturated silver chloride scale), it does not suffer crevice corrosion if there is high nitrate in the solution. That is, the inhibitive effect of nitrate on crevice corrosion is active for temperatures higher than 100 C.
Date: March 28, 2006
Creator: Ilevbare, G O; Etien, R A; Estill, J C; Hust, G A; Yilmaz, A; Stuart, M L et al.
Partner: UNT Libraries Government Documents Department

Comparative Corrosion Behavior of Two Palladium Containing Titanium Alloys

Description: The ASTM standard B 265 provides the requirements for the chemical composition of titanium (Ti) alloys. It is planned to use corrosion resistant and high strength titanium alloys to fabricate the drip shield at the proposed Yucca Mountain Repository. Titanium grade (Gr) 7 (R52400) and other Ti alloys are currently being characterized for this application. Ti Gr 7 contains 0.15% Palladium (Pd) to increase its corrosion performance. In this article we report results on the comparative short term corrosion behavior of Ti Gr 7 and a Ruthenium (Ru) containing alloy (Ti Gr 33). Ti Gr 33 also contains a small amount of Pd. Limited electrochemical testing such as polarization resistance and cyclic potentiodynamic curves showed that both alloys have a similar corrosion behavior in the tested environments.
Date: February 5, 2006
Creator: Lian, T; Yashiki, T; Nakayama, T; Nakanishi, T & Rebak, R B
Partner: UNT Libraries Government Documents Department


Description: The ASTM standard B 265 provides the requirements for the chemical composition of titanium (Ti) alloys. It is planned to use corrosion resistant and high strength titanium alloys to fabricate the drip shield at the proposed Yucca Mountain Repository. Titanium grade (Gr) 7 (R52400) and other Ti alloys are currently being characterized for this application. Ti Gr 7 contains 0.15% Palladium (Pd) to increase its corrosion performance. In this article we report results on the comparative short term corrosion behavior of Ti Gr 7 and a Ruthenium (Ru) containing alloy (Ti Gr 33). Ti Gr 33 also contains a small amount of Pd. Limited electrochemical testing such as polarization resistance and cyclic potentiodynamic curves showed that both alloys have a similar corrosion behavior in the tested environments.
Date: July 23, 2006
Creator: T. Lian, T. Yashiki, T. Nakayama, T. Nakanishi, R. B. Rebak
Partner: UNT Libraries Government Documents Department

The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes

Description: The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model.
Date: December 7, 2006
Creator: Wemhoff, A P; Burnham, A K & Nichols III, A L
Partner: UNT Libraries Government Documents Department

Osmotic and Activity Coefficients of the {xZnCl2 + (1 - x)ZnSO4}(aq) System at 298.15 K

Description: Isopiestic vapor pressure measurements were made for (xZnCl{sub 2} + (1 - x)ZnSO{sub 4})(aq) solutions with ZnCl{sub 2} molality fractions of x = (0, 0.3062, 0.5730, 0.7969, and 1) at the temperature 298.15 K, using KCl(aq) as the reference standard. These measurements cover the water activity range 0.901-0.919 {le} a{sub w} {le} 0.978. The experimental osmotic coefficients were used to evaluate the parameters of an extended ion-interaction (Pitzer) model for these mixed electrolyte solutions. A similar analysis was made of the available activity data for ZnCl{sub 2}(aq) at 298.15 K, while assuming the presence of equilibrium amounts of ZnCl{sup +}(aq) ion-pairs, to derive the ion-interaction parameters for the hypothetical pure binary electrolytes (Zn{sup 2+}, 2Cl{sup -}) and (ZnCl{sup +},Cl{sup -}). These parameters are required for the analysis of the mixture results. Although significant concentrations of higher-order zinc chloride complexes may also be present in these solutions, it was possible to represent the osmotic coefficients accurately by explicitly including only the predominant complex ZnCl{sup +}(aq) and the completely dissociated ions. The ionic activity coefficients and osmotic coefficients were calculated over the investigated molality range using the evaluated extended Pitzer model parameters.
Date: June 27, 2006
Creator: Ninkovic, R; Miladinovic, J; Todorovic, M; Grujic, S & Rard, J A
Partner: UNT Libraries Government Documents Department

Phase separation in H2O:N2 mixture - molecular dynamics simulations using atomistic force fields

Description: A class II atomistic force field with Lennard-Jones 6-9 nonbond interactions is used to investigate equations of state (EOS) for important high explosive detonation products N{sub 2} and H{sub 2}O in the temperature range 700-2500 K and pressure range 0.1-10 GPa. A standard 6th order parameter-mixing scheme is then employed to study a 2:1 (molar) H{sub 2}O:N{sub 2} mixture, to investigate in particular the possibility of phase-separation under detonation conditions. The simulations demonstrate several important results, including: (1) the accuracy of computed EOS for both N{sub 2} and H{sub 2}O over the entire range of temperature and pressure considered; (2) accurate mixing-demixing phase boundary as compared to experimental data; and (3) the departure of mixing free energy from that predicted by ideal mixing law. The results provide comparison and guidance to state-of-the-art chemical kinetic models.
Date: September 25, 2006
Creator: Maiti, A; Gee, R; Bastea, S & Fried, L
Partner: UNT Libraries Government Documents Department

Cobra-IE Evaluation by Simulation of the NUPEC BWR Full-Size Fine-Mesh Bundle Test (BFBT)

Description: The COBRA-IE computer code is a thermal-hydraulic subchannel analysis program capable of simulating phenomena present in both PWRs and BWRs. As part of ongoing COBRA-IE assessment efforts, the code has been evaluated against experimental data from the NUPEC BWR Full-Size Fine-Mesh Bundle Tests (BFBT). The BFBT experiments utilized an 8 x 8 rod bundle to simulate BWR operating conditions and power profiles, providing an excellent database for investigation of the capabilities of the code. Benchmarks performed included steady-state and transient void distribution, single-phase and two-phase pressure drop, and steady-state and transient critical power measurements. COBRA-IE effectively captured the trends seen in the experimental data with acceptable prediction error. Future sensitivity studies are planned to investigate the effects of enabling and/or modifying optional code models dealing with void drift, turbulent mixing, rewetting, and CHF.
Date: April 26, 2006
Creator: Burns, C. J. and Aumiler, D. L.
Partner: UNT Libraries Government Documents Department