One way to reduce the effects of anthropogenic greenhousegases on climate is to inject carbon dioxide (CO2) from industrialsources into deep geological formations such as brine formations ordepleted oil or gas reservoirs. Research has and is being conducted toimprove understanding of factors affecting particular aspects ofgeological CO2 storage, such as performance, capacity, and health, safetyand environmental (HSE) issues, as well as to lower the cost of CO2capture and related processes. However, there has been less emphasis todate on system-level analyses of geological CO2 storage that considergeological, economic, and environmental issues by linking detailedrepresentations of engineering components and associated economic models.The objective of this study is to develop a system-level model forgeological CO2 storage, including CO2 capture and separation,compression, pipeline transportation to the storage site, and CO2injection. Within our system model we are incorporating detailedreservoir simulations of CO2 injection and potential leakage withassociated HSE effects. The platform of the system-level modelingisGoldSim [GoldSim, 2006]. The application of the system model is focusedon evaluating the feasibility of carbon sequestration with enhanced gasrecovery (CSEGR) in the Rio Vista region of California. The reservoirsimulations are performed using a special module of the TOUGH2 simulator,EOS7C, for multicomponent gas mixtures of methane and CO2 or methane andnitrogen. …

In this work, we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum-ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH+(n = 1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH n(H2O)H+ (n = 2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH+, (CH3OH)2+, (CH3OH)nH+ (n = 1-9), and (CH3OH)n(H2O)H+ (n = 2-9) as a function of photon energy. With an increasein the water content in the molecular beam, there is an enhancement of photoionization intensity for the methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations.

The ignition kinetics and deflagration rates of PBXN-9 were measured using specially designed instruments at LLNL and compared with previous work on similar HMX based materials. Ignition kinetics were measured based on the One Dimensional Time-to-Explosion combined with ALE3D modeling. Results of these experiments indicate that PBXN-9 behaves much like other HMX based materials (i.e. LX-04, LX-07, LX-10 and PBX-9501) and the dominant factor in these experiments is the type of explosive, not the type of binder/plasticizer. In contrast, the deflagration behavior of PBXN-9 is quite different from similar high weight percent HMX based materials (i.e LX-10, LX-07 and PBX-9501). PBXN-9 burns in a laminar manner over the full pressure range studied (0-310 MPa) unlike LX-10, LX-07, and PBX-9501. The difference in deflagration behavior is attributed to the nature of the binder/plasticizer alone or in conjunction with the volume of binder present in PBXN-9.

Computer-aided materials research is now an integral part of science and technology. It becomes particularly valuable when comprehensive experimental investigations and materials testing are too costly, hazardous, or of excessive duration; then, theoretical and computational studies can supplement and enhance the information gained from limited experimental data. Such is the case for improving our fundamental understanding of the properties of aging plutonium in the nuclear weapons stockpile. The question of the effects of plutonium aging on the safety, security, and reliability of the nuclear weapons stockpile emerged after the United States closed its plutonium manufacturing facility in 1989 and decided to suspend any further underground testing of nuclear weapons in 1992. To address this, the Department of Energy's National Nuclear Security Administration (NNSA) initiated a research program to investigate plutonium aging, i.e., the changes with time of properties of Pu-Ga alloys employed in the nuclear weapons and to develop models describing these changes sufficiently reliable to forecast them for several decades. The November 26, 2006 press release by the NNSA summarizes the conclusions of the investigation, '...there appear to be no serious or sudden changes occurring, or expected to occur, in plutonium that would affect performance of pits beyond the …

In this study, we address a series of fundamental questions regarding the processes and effectiveness of geologic CO{sub 2} sequestration in saline aquifers. We begin with the broadest: what is the ultimate fate of CO{sub 2} injected into these environments? Once injected, it is immediately subject to two sets of competing processes: migration processes and sequestration processes. In terms of migration, the CO{sub 2} moves by volumetric displacement of formation waters, with which it is largely immiscible; by gravity segregation, which causes the immiscible CO{sub 2} plume to rise owing to its relatively low density; and by viscous fingering, owing to its relatively low viscosity. In terms of sequestration, some fraction of the rising plume will dissolve into formation waters (solubility trapping); some fraction may react with formation minerals to precipitate carbonates (mineral trapping); and the remaining portion eventually reaches the cap rock, where it migrates up-dip, potentially accumulating in local topographic highs (structural trapping). Although this concept of competing migration/sequestration processes is intuitively obvious, identifying those sub-processes that dominate the competition is by no means straightforward. Hence, at present there are large uncertainties associated with the ultimate fate of injected CO{sub 2} (Figure 1). Principal among these: can a …

Toroidal plasmas created with negative magnetic shear in the core region offer advantages in terms of MHD stability properties. These plasmas, transiently created in several tokamaks, have exhibited high performance as measured by normalized stored energy and neutron production rates. A critical issue with extending the duration of these plasmas is the need to maintain the off-axis-peaked current distribution required to support the minimum in the safety factor q at large radii. We present equilibrium and transport simulations that explore the use of electron cyclotron heating and current drive to maintain this negative shear configuration. Using parameters consistent with DIII-D tokamak operation, we find that with sufficiently high injected power, it is possible to achieve steady-state conditions employing well aligned electron cyclotron and bootstrap current drive in fully non-inductively current-driven configurations.

We report time-resolved studies of hydrogen bonding in liquid H2O, in response to direct excitation of the O-H stretch mode at 3 mu m, probed via soft x-ray absorption spectroscopy at the oxygen K-edge. This approach employs a newly developed nanofluidic cell for transient soft x-ray spectroscopy in liquid phase. Distinct changes in the near-edge spectral region (XANES) are observed, and are indicative of a transient temperature rise of 10K following transient laser excitation and rapid thermalization of vibrational energy. The rapid heating occurs at constant volume and the associated increase in internal pressure, estimated to be 8MPa, is manifest by distinct spectral changes that differ from those induced by temperature alone. We conclude that the near-edge spectral shape of the oxygen K-edge is a sensitive probe of internal pressure, opening new possibilities for testing the validity of water models and providing new insight into the nature of hydrogen bonding in water.

Active neutron interrogation has been demonstrated to be an effective method of detecting shielded fissile material. A fast fall-time/fast pulsing neutron generator is needed primarily for differential die-away technique (DDA) interrogation systems. A compact neutron generator, currently being developed in Lawrence Berkeley National Laboratory, employs an array of 0.6-mm-dia apertures (instead of one 6-mm-dia aperture) such that gating the beamlets can be done with low voltage and a small gap to achieve sub-microsecond ion beam fall time and low background neutrons. Arrays of 16 apertures (4x4) and 100 apertures (10x10) have been designed and fabricated for a beam extraction experiment. The preliminary results showed that, using a gating voltage of 1200 V and a gap distance of 1 mm, the fall time of extracted ion beam pulses is approximately 0.15 mu s at beam energies of 1000 eV.

The atomic-scale restructuring of hex-Pt(100) induced by carbon monoxide with a wide pressure range was studied with a newly designed chamber-in-chamber high-pressure STM and theoretical calculations. Both experimental and DFT calculation results show that CO molecules are bound to Pt nanoclusters through a tilted on-top configuration with a separation of {approx}3.7-4.1 {angstrom}. The phenomenon of restructuring of metal catalyst surfaces induced by adsorption, and in particular the formation of small metallic clusters suggests the importance of studying structures of catalyst surfaces under high pressure conditions for understanding catalytic mechanisms.

Calculations are presented for two shots in the W7AS stellarator which differ only in the magnitude of the current in the divertor control coil, but have very different values of experimentally attainable β (<β> ≈ 2.7% versus <β> ≈ 1.8%). Equilibrium calculations find that a region of chaotic magnetic field line trajectories fills approximately the outer 1/3 of the cross-section in each of these configurations. The field lines in the stochastic region are calculated to behave as if the flux surfaces are broken only locally near the outer midplane and are preserved elsewhere. The calculated magnetic field line diffusion coefficients in the stochastic regions for the two shots are consistent with the observed differences in the attainable β, and are also consistent with the differences in the reconstructed pressure profiles.

The Department of Energy (DOE) selected Caustic-Side Solvent Extraction (CSSX) as the preferred technology for the removal of radioactive cesium from High-Level Waste (HLW) at the Savannah River Site (SRS). Before the full-scale Salt Waste Processing Facility (SWPF) becomes operational, a portion of dissolved saltcake waste will be processed through a Modular CSSX Unit (MCU). The MCU employs the CSSX process, a continuous process that uses a novel solvent to extract cesium from waste and concentrate it in dilute nitric acid. Of primary concern is Cs-137 which makes the solution highly radioactive. Since the MCU does not have the capacity to wait for sample results while continuing to operate, the Waste Acceptance Strategy is to perform inline analyses. Gamma-ray monitors are used to: measure the Cs-137 concentration in the decontaminated salt solution (DSS) before entering the DSS Hold Tank; measure the Cs-137 concentration in the strip effluent (SE) before entering the SE Hold Tank; and verify proper operation of the solvent extraction system by verifying material balance within the process. Since this gamma ray monitoring system application is unique, specially designed shielding was developed and software was written and acceptance tested by Savannah River National Laboratory (SRNL) personnel. The software …

We study the transverse-momentum distribution of hadrons produced in semi-inclusive deep-inelastic scattering. We consider cross sections for various combinations of the polarizations of the initial lepton and nucleon or the produced hadron, for which we perform the resummation of large double-logarithmic perturbative corrections arising at small transverse momentum. We present phenomenological results for the process ep {yields} e{pi}X for the typical kinematics in the COMPASS experiment. We discuss the impact of the perturbative resummation and of estimated non-perturbative contributions on the corresponding cross sections and their spin asymmetry.

In this paper, we review experiences with programs to support the deployment of photovoltaics (PV) in new, market-rate homes, drawing upon interviews with program managers around the country, project data, and publicly-available documentation on program design, impacts, and experiences. We focus on state clean energy funds, which have been established in 14 U.S. states to build markets for clean energy resources, as well as a select number of other state or local organizations whose activities are particularly noteworthy. We describe the types of programs implemented and their impacts to date, and discuss key issues and lessons learned for initiatives aimed at growing the new home market for PV.

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A 3{omega} transmitted beam diagnostic has been commissioned on the Omega Laser at the Laboratory for Laser Energetics, University of Rochester [Soures et.al., Laser Part. Beams 11 (1993)]. Transmitted light from one beam is collected by a large focusing mirror and directed onto a diagnostic platform. The near field of the transmitted light is imaged; the system collects information from twice the original f-cone of the beam. Two gated optical cameras capture the near field image of the transmitted light. Thirteen spatial positions around the measurement region are temporally resolved using fast photodiodes to allow a measure of the beam spray evolution. The Forward stimulated Raman scattering and forward simulated Brillion scattering are spectrally and temporally resolved at 5 independent locations within twice the original f-cone. The total transmitted energy is measured in two spectral bands ({delta}{lambda} &lt; 400 nm and {delta}{lambda} &gt; 400 nm).

Given two independently determined molecular structures, the molecular docking problem predicts the bound association, or best fit between them, while allowing for conformational changes of the individual molecules during construction of a molecular complex. Docking Shop is an integrated environment that permits interactive molecular docking by navigating a ligand or protein to an estimated binding site of a receptor with real-time graphical feedback of scoring factors as visual guides. Our program can be used to create initial configurations for a protein docking prediction process. Its output--the structure of aprotein-ligand or protein-protein complex--may serve as an input for aprotein docking algorithm, or an optimization process. This tool provides molecular graphics interfaces for structure modeling, interactive manipulation, navigation, optimization, and dynamic visualization to aid users steer the prediction process using their biological knowledge.

International Linear Collider (ILC) interaction region beam sizes and component position stability requirements will be as small as a few nanometers. It is important to the ILC design effort to demonstrate that these tolerances can be achieved ideally using beam-based stability measurements. It has been estimated that RF cavity beam position monitors (BPMs) could provide position measurement resolutions of less than one nanometer and could form the basis of the desired beam-based stability measurement. We have developed a high resolution RF cavity BPM system. A triplet of these BPMs has been installed in the extraction line of the KEK Accelerator Test Facility (ATF) for testing with its ultra-low emittance beam. The three BPMs are rigidly mounted inside an alignment frame on variable-length struts which allow movement in position and angle. We have developed novel methods for extracting the position and tilt information from the BPM signals including a calibration algorithm which is immune to beam jitter. To date, we have been able to demonstrate a resolution of approximately 20 nm over a dynamic range of +/- 20 microns. We report on the progress of these ongoing tests.

Aluminum-doped zinc oxide, ZnO:Al or AZO, is a well-known n-type transparent conducting oxide with great potential in a number of applications currently dominated by indium tin oxide (ITO). In this study, the optical and electrical properties of AZO thin films deposited on glass and silicon by pulsed filtered cathodic arc deposition are systematically studied. In contrast to magnetron sputtering, this technique does not produce energetic negative ions, and therefore ion damage can be minimized. The quality of the AZO films strongly depends on the growth temperature while only marginal improvements are obtained with post-deposition annealing. The best films, grown at a temperature of about 200?C, have resistivities in the low to mid 10-4 Omega cm range with a transmittance better than 85percent in the visible part of the spectrum. It is remarkable that relatively good films of small thickness (60 nm) can be fabricated using this method.

We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with fullQMcalculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.

The gasification of coal and other carbon-containing fuels provides the opportunity to produce energy more efficiently, and with significantly less environmental impact, than more-conventional combustion-based processes. In addition, the synthesis gas that is the product of the gasification process offers the option of ''polygeneration,'' i.e., the production of alternative products instead of power should it be economically favorable to do so. Because of these advantages, gasification is viewed as one of the key processes in the U.S. Department of Energy's Vision 21 power system. However, issues with both the reliability and the economics of gasifier operation will have to be resolved before gasification will be widely adopted by the power industry. Central to both enhanced reliability and economics is the development of materials with longer service lives in gasifier systems that can provide extended periods of continuous, trouble-free gasifier operation. The focus of the Advanced Refractories for Gasification project at the Albany Research Center is to develop improved refractory materials capable of withstanding the harsh, high-temperature environment created by the gasification reaction, and includes both the refractory lining that protects and insulates the slagging gasifier, as well as the thermocouple assemblies that are utilized to monitor gasifier operating temperatures. Current …

An electron beam diagnostic system for measuring the charge distribution of an ion beam without changing its properties is presently under development for Heavy Ion Fusion (HIF) beam physics studies. Conventional diagnostics require temporary insertion of sensors into the beam, but these capture it, or significantly alter its properties. In this new diagnostic a low energy, low current electron beam is scanned transversely across the ion beam; the measured electron beam deflection is used to calculate the line-integrated charge density of the ion beam, assuming at present a circular charge distribution that is functionally dependent only on radius. The initial application of this diagnostic is being made to the Neutralized Transport Experiment (NTX), which is exploring the physics of space charge dominated beam focusing through neutralizing plasma onto a small spot. The diagnostic system is able to scan an ion beam of up to 3 cm radius. Design and performance of this diagnostic system is presented.

The need for environmental resistance is a critical material barrier to the operation of fossil systems with the improved energy efficiencies and emissions performance described by the goals of the Vision 21 concept of the U.S. Department of Energy's Office of Fossil Energy. All fossil fuel-derived processes contain reactive species and high-temperature degradation arising from reactions of solids with gases and condensible products often limits performance or materials lifetimes such that efficiency, emission, and/or economic targets or requirements are not realized. Therefore, historically, the development of materials for fossil-fuel combustion and conversion systems has been closely linked to corrosion studies of alloys and ceramics in appropriate environments. This project is somewhat different from such studies in that it focuses on the feasibility of new routes to controlling the critical chemical and mechanical phenomena that collectively form the basis for environmental protection in relevant fossil environments by exploring compositional and microstructural manipulations and cooperative phenomena that have not necessarily been examined in any detail to date. This can hopefully lead to concepts for ''smart'' coatings or materials that have the ability to sense and respond appropriately to a particular set or series of environmental conditions in order to provide high-temperature corrosion …

Many scientific applications generate large spatio-temporal datasets. A common way of exploring these datasets is to identify and track regions of interest. Usually these regions are defined as contiguous sets of points whose attributes satisfy some user defined conditions, e.g. high temperature regions in a combustion simulation. At each time step, the regions of interest may be identified by first searching for all points that satisfy the conditions and then grouping the points into connected regions. To speed up this process, the searching step may use a tree based indexing scheme, such as a kd-tree or an octree. However, these indices are efficient only if the searches are limited to one or a small number of selected attributes. Scientific datasets often contain hundreds of attributes and scientists frequently study these attributes incomplex combinations, e.g. finding regions of high temperature yet low shear rate and pressure. Bitmap indexing is an efficient method for searching on multiple criteria simultaneously. We apply a bitmap compression scheme to reduce the size of the indices. In addition, we show that the compressed bitmaps can be used efficiently to perform the region growing and the region tracking operations. Analyses show that our approach scales well and …

Technology roadmapping is a strategic planning method used by companies to identify and plan the development of technologies necessary for new products. The U.S. Department of Energy's Office of Environmental Management has used this same method to refine requirements and identify knowledge and tools needed for completion of defined missions. This paper describes the process of applying roadmapping to clarify mission requirements and identify enhancing technologies for the Long-Term Stewardship (LTS) of polluted sites after site cleanup has been completed. The nature of some contamination problems is such that full cleanup is not achievable with current technologies and some residual hazards remain. LTS maintains engineered contaminant barriers and land use restriction controls, and monitors residual contaminants until they no longer pose a risk to the public or the environment. Roadmapping was used to clarify the breadth of the LTS mission, to identify capability enhancements needed to improve mission effectiveness and efficiency, and to chart out the research and development efforts to provide those enhancements. This paper is a case study of the application of roadmapping for program planning and technical risk management. Differences between the planned and actual application of the roadmapping process are presented along with lessons learned. Both …