Characterizing percolation patterns in unsaturated zones hasposed a greater challenge to numerical modeling investigations thancomparable saturated zone studies, because of the heterogeneous nature ofunsaturated media as well as the great number of variables impactingunsaturated zone flow. This paper presents an integrated modelingmethodology for quantitatively characterizing percolation patterns in theunsaturated zone of Yucca Mountain, Nevada, a proposed undergroundrepository site for storing high-level radioactive waste. It takes intoaccount the multiple coupled processes of air, water, heat flow andchemical isotopic transport in Yucca Mountain s highly heterogeneous,unsaturated fractured tuffs. The modeling approach integrates a widevariety of moisture, pneumatic, thermal, and isotopic geochemical fielddata into a comprehensive three-dimensional numerical model for modelinganalyses. Modeling results are examined against different types offield-measured data and then used to evaluate different hydrogeologicalconceptual models and their results of flow patterns in the unsaturatedzone. In particular, this integration model provides a much clearerunderstanding of percolation patterns and flow behavior through theunsaturated zone, both crucial issues in assessing repositoryperformance. The integrated approach for quantifying Yucca Mountain sflow system is also demonstrated to provide a comprehensive modeling toolfor characterizing flow and transport processes in complex subsurfacesystems.

The dilute GaN{sub x}As{sub 1-x} alloys (with x up to 0.05) have exhibited many unusual properties as compared to the conventional binary and ternary semiconductor alloys. We report on a new effect in the GaN{sub x}As{sub 1-x} alloy system in which electrically active substitutional group IV donors and isoelectronic N atoms passivate each other's activity. This mutual passivation occurs in dilute GaN{sub x}As{sub 1-x} doped with group IV donors through the formation of nearest neighbor IV{sub Ga-}N{sub As} pairs when the samples are annealed under conditions such that the diffusion length of the donors is greater than or equal to the average distance between donor and N atoms. The passivation of the shallow donors and the N{sub As} atoms is manifested in a drastic reduction in the free electron concentration and, simultaneously, an increase in the fundamental band gap. This mutual passivation effect is demonstrated in both Si and Ge doped GaN{sub x}As{sub 1-x} alloys. Analytical calculations of the passivation process based on Ga vacancies mediated diffusion show good agreement with the experimental results.

The effect of zirconia phase on the activity and selectivityof Cu/ZrO2 for the hydrogenation of CO has been investigated. Relativelypure t-ZrO2 and m-ZrO2 were prepared with high surface areas (~; 145m2/g). Copper was then deposited onto the surface of these materials byeither incipient-wetness impregnation or deposition-precipitation. For afixed Cu surface area, Cu/m-ZrO2 was tenfold more active for methanolsynthesis than Cu/t-ZrO2 from a feed of 3/1 H2/CO at 3.0 MPa andtemperatures between 473 and 523 K. Cu/m-ZrO2 also exhibited a higherselectivity to methanol. Increasing the Cu surface area on m-ZrO2resulted in further improvement in activity with minimal change inselectivity. Methanol productivity increased linearly for both Cu/t-ZrO2and Cu/m-ZrO2 with increasing Cu surface area. The difference in inherentactivity of each phase paralleled the stronger and larger CO adsorptioncapacity of the Cu/m-ZrO2 as quantified by CO-TPD. The higher COadsorption capacity of Cu/m-ZrO2 is attributed to the presence of a highconcentration of anionic vacancies on the surface of m-ZrO2. Suchvacancies expose cus-Zr4+ cations, which act as Lewis acid centers andenhance the Bronsted acidity of adjacent Zr-OH groups. The presence ofcus-Zr4+ sites and adjacent Bronsted acidic Zr-OH groups contributes tothe adsorption of CO as HCOO-Zr groups, which are the initial precursorsto methanol.

This project focuses on the synthesis of mesoporous aluminophosphates, silicates and aluminosilicates as catalysts for applications in the conversion of large petroleum feedstock compounds to useful middle distillates and naphtha transportation fuels. Summarized herein is our research progress from September 1, 2003, to August 31, 2004. In previous reports it was demonstrated that mesoporous aluminophosphates with neutral framework (containing Al, P and O) could be synthesized, but their thermal stabilities were limited. In general, the materials' pore structure collapsed when calcined at 500-550 C in air or extracted in ethanol/HCl mixture to remove the surfactants, which were used as synthesis templates. New methods to improve the thermal stability of the materials needed to be explored. It was conceived that by adding divalent metals cations, such as Mg and Co, not only that the acid sites would be created by balancing the negatively charged framework (balanced by H{sup +}), but the thermal stability of the materials would be improved. In addition, methods to facilitate the interaction of hydrocarbon substrates with acid sites within the mesoporous are also needed. One concept towards improving this was to incorporate organic functional groups within or attached to the otherwise purely inorganic aluminophosphate (containing Co or …

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Corrosion of tubing used in black-liquor recovery boilers is a major concern in all pulp and paper mills. Extensive corrosion in recovery boiler tubes can result in a significant safety and environmental hazard. Considerable plant resources are expended to inspect recovery boiler tubing. Currently, visual and ultrasonic inspections are primarily used during the annual maintenance shutdown to monitor corrosion rates and cracking of tubing. This project is developing guided acoustic waves for use on recovery boiler tubing. The feature of this acoustic technique is its cost-effectiveness in inspecting long lengths of tubes from a single inspection point. A piezoelectric or electromagnetic transducer induces guided waves into the tubes. The transducer detects fireside defects from the cold side or fireside of the tube. Cracking and thinning on recovery boiler tubes have been detected with this technique in both laboratory and field applications.

Sensing properties of a La{sub 2}CuO{sub 4}- and WO{sub 3}-based potentiometric NO{sub x} sensor were investigated both in N{sub 2} and in a simulated exhaust gas. We performed temperature programmed reaction (TPR) and desorption (TPD) experiments to determine the reaction and adsorption characteristics of O{sub 2}, NO{sub x}, CO, CO{sub 2}, and their mixtures on the electrodes, and related the results to sensor performance. The relative responses of the La{sub 2}CuO{sub 4}-based sensor under varied concentrations of NO, NO{sub 2}, CO, CO{sub 2} and O{sub 2} were studied. The results showed a very high sensitivity to CO and NO{sub 2} at 450 C in 3% O{sub 2}, whereas the response to O{sub 2} and CO{sub 2} gases was negligible. The NO response at 400-500 C agreed with the NO adsorption behavior. The high NO{sub 2} sensitivity at 450 C was probably related to heterogeneous catalytic activity of La{sub 2}CuO{sub 4}. The adsorption of NO was not affected by the change of O{sub 2} concentration and thus the sensor showed selective detection of NO over O{sub 2}. However, the NO sensitivity was strongly influenced by the existence of CO, H{sub 2}O, NO{sub 2}, and CO{sub 2}, as the adsorption behavior of …

This paper presents a method of dividing into triangle fans the most common projections of hexahedra from curvilinear meshes, so that they can be volume rendered in hardware.

Reports in the Argonne National Laboratory Nuclear Data and Measurement Series present results of studies in the field of microscopic nuclear data. The primary objective of the series is the dissemination of information in the comprehensive form required for nuclear technology applications. This series is devoted to: (a) measured microscopic nuclear parameters, (b) experimental techniques and facilities employed in measurements, (c) the analysis, correlation and interpretation of nuclear data, and (d) the compilation and evaluation of nuclear data.

New corrosion-resistant, iron-based amorphous metals have been identified from published data or developed through combinatorial synthesis, and tested to determine their relative corrosion resistance. Many of these materials can be applied as coatings with advanced thermal spray technology. Two compositions have corrosion resistance superior to wrought nickel-based Alloy C-22 (UNS N06022) in some very aggressive environments, including concentrated calcium-chloride brines at elevated temperature. One of these compositions, SAM1651, is discussed in detail to illustrate the promise of this general class of materials.

To qualify the performance of non-actinic inspection tools, a novel EUV mask inspection system has been installed at the Advanced Light Source (ALS) synchrotron facility at Lawrence Berkeley National Laboratory. Similar to the older generation actinic mask inspection tool, the new system can operate in scanning mode, when mask blanks are scanned for defects using 13.5-nm in-band radiation to identify and map all locations on the mask that scatter a significant amount of EUV light. By modifying and optimizing beamline optics (11.3.2 at ALS) and replacing K-B focusing mirrors with a high quality Schwarzschild illuminator, the new system achieves an order of magnitude improvement on in-band EUV flux density at the mask, enabling faster scanning speed and higher sensitivity to smaller defects. Moreover, the system can also operate in imaging mode, when it becomes a zone-plate-based full-field EUV microscope with spatial resolution better than 100 nm. The microscope utilizes an off-axis setup, making it possible to obtain bright field images over a field-of-view of 5 x 5 {micro}m.

An analytical formulation of conductivity bounds by Bergman and Milton is used in a different way to obtain rigorous bounds on the real transport coefficients (electrical conductivity, thermal conductivity, and/or fluid permeability) of a fluid-saturated porous medium. These bounds do not depend explicitly on the porosity, but rather on two formation factors--one associated with the pore space and the other with the solid frame. Hashin-Shtrikman bounds for transport in random polycrystals of porous-material laminates will also be discussed.

The purpose of this memo is to lay out the criteria for the Be capsule strength necessary for room temperature transport. Ultimately we will test full thickness capsules by sealing high pressures inside, but currently we are limited to both thinner capsules and alternative measures of capsule material strength.

COGEMA Engineering Corporation (COGEMA), under a contract from CH2M Hill Hanford Group (CH2M Hill), has performed an ultrasonic nondestructive examination of selected portions of Double-Shell Tank 241-AP-102. The purpose of this examination was to provide information that could be used to evaluate the integrity of the wall of the primary tank. The requirements for the ultrasonic examination of Tank 241-AP-102 were to detect, characterize (identify, size, and locate), and record measurements made of any wall thinning, pitting, or cracks that might be present in the wall of the primary tank. Any measurements that exceed the requirements set forth in the Engineering Task Plan (ETP), RPP-22571 (Jensen 2004) and summarized on page 1 of this document, are reported to CH2M Hill and the Pacific Northwest National Laboratory (PNNL) for further evaluation. Under the contract with CH2M Hill, all data is to be recorded on disk and paper copies of all measurements are provided to PNNL for third-party evaluation. PNNL is responsible for preparing a report that describes the results of the COGEMA ultrasonic examinations.

Initiated in 1992, the DECOVALEX project is an international collaboration for advancing the understanding and modeling of coupled thermo-hydro-mechanical (THM) processes in geologic systems. The project has made important scientific achievements through three stages and is progressing in its fourth stage. It has played a key role in the development of mathematical modeling and in situ testing of coupled THM processes in fractured rock and buffer/backfill materials, a subject of importance for performance assessment of radioactive waste geologic repositories. This paper summarizes studies under the most recent stage of the project, DECOVALEX III (2000-2003). These studies include those of two major field experiments: (a) the FEBEX experiment at Grimsel, Switzerland, investigating coupled THM processes in a crystalline rock-bentonite system, and (b) the Drift Scale Test (DST) experiment at Yucca Mountain, Nevada, investigating coupled THM processes in unsaturated tuff. These are two of the largest multiyear heater tests undertaken to date for the study of coupled THM processes in geological systems. In addition, three so-called benchmark tests are also studied to evaluate the impact of coupled THM processes under different scenarios and geometries. Within the DECOVALEX project, multiple research teams participated in each of the studies, using different approaches and computer …

The goal of the work is to provide stress corrosion cracking (SCC) initiation data for Alloy 600 that is not compromised by (1) specimens that suffer from stress relaxation, (2) specimens which have an unknown stress state, (3) specimens which are tested at unknown positions electrochemically relative to the Ni/NiO phase transition, and (4) testing which relies on the period of time between specimen inspection intervals to estimate SCC initiation times. The current study was aimed at studying the effects of temperature and coolant hydrogen concentration on SCC initiation in high purity, high temperature water.

This paper presents the results of a large-scale study of surface wave dispersion performed across Eurasia and North Africa. Improvements were made to previous surface wave work by enlarging the study region, increasing path density, improving spatial resolution, and expanding the period range. This study expands the coverage area northwards and eastwards relative to a previous dispersion analysis, which covered only North Africa and the Middle East. We have significantly increased the number of seismograms examined and group velocity measurements made. We have now made good quality dispersion measurements for about 30,000 Rayleigh wave and 20,000 Love wave paths, and have incorporated measurements from several other researchers into the study. A conjugate gradient method was employed for the group velocity tomography, which improved the inversion from the previous study by adopting a variable smoothness. This technique allows us to go to higher resolution where the data allow without producing artifacts. The current results include both Love and Rayleigh wave inversions across the region for periods from 7 to 100 seconds at 1{sup o} resolution. Short period group velocities are sensitive to slow velocities associated with large sedimentary features such as the Caspian Sea, West Siberian Platform, Mediterranean Sea, Bay of …

The Subcontract Statement of Work consists of two major tasks. This report is the Final Report in fulfillment of the contract deliverable for Task 1. The purpose of Task 1 was to evaluate existing and emerging protocols and standards for interfacing sensors and controllers for communicating with integrated lighting control systems in commercial buildings. The detailed task description follows: Task 1. Evaluate alternative sensor/field buses. The objective of this task is to evaluate existing and emerging standards for interfacing sensors and controllers for communicating with integrated lighting control systems in commercial buildings. The protocols to be evaluated will include at least: (1) 1-Wire Net, (2) DALI, (3) MODBUS (or appropriate substitute such as EIB) and (4) ZigBee. The evaluation will include a comparative matrix for comparing the technical performance features of the different alternative systems. The performance features to be considered include: (1) directionality and network speed, (2) error control, (3) latency times, (4) allowable cable voltage drop, (5) topology, and (6) polarization. Specifically, Subcontractor will: (1) Analyze the proposed network architecture and identify potential problems that may require further research and specification. (2) Help identify and specify additional software and hardware components that may be required for the communications …

Alloy 22 (N06022) is a nickel (Ni) based alloy containing nominally 22% Chromium (Cr), 13% Molybdenum (Mo) and 3% tungsten (W). Alloy 22 is highly resistant to general and localized corrosion such as pitting corrosion and stress corrosion cracking. Due to the formation of a stable passive film, when Alloy 22 is immersed in certain electrolytes, its corrosion potential (E{sub corr}) increases and its corrosion rate (CR) decreases as a function of the immersion time. This paper discusses the evolution of E{sub corr} and corrosion rate (CR) of creviced Alloy 22 specimens in six different mixtures of sodium chloride (NaCl) and potassium nitrate (KNO{sub 3}) at 100 C. Two types of specimens were used, polished as-welded (ASW) and as-welded solution plus heat-treated (ASW+SHT). The latter contained the black annealing oxide film on the surface. Results show that, for the two type of materials, as the immersion time increases, E{sub corr} increased and the CR decreased. Even for concentrated brine solutions at 100 C the CR was < 50 nm/year after more than 100 days immersion.

The objectives of this project are to synthesis nanocrystals of highly acidic zeolite Y, encapsulate them within the channels of mesoporous (nanoporous) silicates or nanoporous organosilicates and evaluate the ''zeolite Y/Nanoporous host'' composites as catalysts for the upgrading of heavy petroleum feedstocks. Our results to date are summarized as follows. The synthesis of high surface ordered nanoporous silica of expanded pore diameter of 25 nm (larger than the standard size of 8.4 nm) using trimethylbenzene as a pore size expander was accomplished. The synthesis of zeolite Y nanoparticles with median pore size of approximately 50 nm (smaller than the 80 nm typically obtained with TMAOH) using combined TMABr/TMAOH as organic additives was also accomplished. The successful synthesis of zeoliteY/Nanoporous host composite materials by sequential combination of zeolite precursors and nanoporous material precursor mixtures was implied based on results from various characterization techniques such as X-Ray diffraction, infrared spectra, thermal analysis, porosimetry data. The resulting materials showed pore sizes up to 11 nm, and infrared band at 570 cm{sup -1} suggesting the presence of both phases. Work in the immediate future will be focused on the following three areas: (1) Further characterization of all-silica and aluminosilicate mesoporous materials with expanded pore …

The purpose of this document is to calculate airborne release dispersion factors ({chi}/Q) for the surface and subsurface facilities at the Geological Repository Operations Area (GROA). The calculated {chi}/Q values may be used to estimate radiological consequences to workers for potential releases from normal operations and event sequences for License Application. The scope of this document is to provide estimates of {chi}/Q values at potential onsite receptors from facility releases, under normal operating conditions and event sequences.

In-situ x-ray diffraction studies of iron under shock conditions confirm unambiguously a phase change from the bcc ({alpha}) to hcp ({var_epsilon}) structure. Previous identification of this transition in shock-loaded iron has been inferred from the correlation between shock wave-profile analyses and static high-pressure x-ray measurements. This correlation is intrinsically limited because dynamic loading can markedly affect the structural modifications of solids. The in-situ measurements are consistent with a uniaxial collapse along the [001] direction and shuffling of alternate (110) planes of atoms, and in good agreement with large-scale non-equilibrium molecular dynamics simulations.

Experimental methods of measuring intermolecular interactions have had several recent developments which have improved our understanding of chemical forces. First, they allowed direct exploration of the role that different functionalities, solvents and environmental variables play in shaping the strength of intermolecular interactions. Chemical force microscopy approach, in particular, became an extremely effective tool for exploring the contributions of each of these factors. Second, CFM studies clearly debunked the naive notion that intermolecular interaction strength is determined only by the nature of the interacting groups. These studies showed that the interaction strength between two chemical species must always considered in context of the environment surrounding these species. Third, CFM studies highlighted the critical role solvent plays in shaping intermolecular interactions in condensed phases. Emerging kinetic view of the intermolecular interactions introduced a completely new paradigm for understanding these interactions. Kinetic modeling showed that the measured interactions strength depends not only on the energy landscape of the system, but also on the loading history prior to the bond break-up. This new paradigm refocused our attention to the energy landscape as a fundamental characteristic of the interaction. Moreover, dynamic force spectroscopy, derived from kinetic models, allowed direct characterization of the geometry of the …

Based on an acoustic assumption (shear wave velocity is zero) and a dispersion relation, we derive an acoustic wave equation for P-waves in tilted transversely isotropic (TTI) media (transversely isotropic media with a tilted symmetry axis). This equation has fewer parameters than an elastic wave equation in TTI media and yields an accurate description of P-wave traveltimes and spreading-related attenuation. Our TTI acoustic wave equation is a fourth-order equation in time and space. We demonstrate that the acoustic approximation allows the presence of shear waves in the solution. The substantial differences in traveltime and amplitude between data created using VTI and TTI assumptions is illustrated in examples.