Geometries and energy separations of the various low-lying electronic states of Nb{sub n} and Nb{sub n}{sup -} (n = 4, 5) clusters with various structural arrangements have been investigated. The complete active space multi-configuration self-consistent field (CASMCSCF) method followed by multi-reference singles and doubles configuration interaction (MRSDCI) calculations that included up to 52 million configuration spin functions have been used to compute several electronic states of these clusters. The ground states of both Nb{sub 4} ({sup 1}A', pyramidal) and Nb{sub 4}{sup -} ({sup 2}B{sub 3g}, rhombus) are low-spin states at the MRSDCI level. The ground state of Nb{sub 5} cluster is a doublet with a distorted trigonal bipyramid (DTB) structure. The anionic cluster of Nb{sub 5} has two competitive ground states with singlet and triplet multiplicities (DTB). The low-lying electronic states of these clusters have been found to be distorted due to Jahn-Teller effect. On the basis of the energy separations of our computed electronic states of Nb{sub 4} and Nb{sub 5}, we have assigned the observed photoelectron spectrum of Nb{sub n}{sup -}(n = 4, 5) clusters. We have also compared our MRSDCI results with density functional calculations. The electron affinity, ionization potential, dissociation and atomization energies of Nb{sub 4} …

A survey of the technical literature was performed to summarize the mechanical properties of inorganic components in K Basins sludge. The components included gibbsite, ferrihydrite, lepidocrocite and goethite, hematite, quartz, anorthite, calcite, basalt, Zircaloy, aluminum, and, in particular, irradiated uranium metal and uranium dioxide. Review of the technical literature showed that information on the hardness of uranium metal at irradiation exposures similar to those experienced by the N Reactor fuel present in the K Basins (typically up to 3000 MWd/t) were not available. Measurements therefore were performed to determine the hardness of coupons taken from three irradiated N Reactor uranium metal fuel elements taken from K Basins. Hardness values averaged 30 {+-} 8 Rockwell C units, similar to values previously reported for uranium irradiated to {approx}1200 MWd/t. The physical properties of candidate uranium metal and uranium dioxide surrogates were gathered and compared. Surrogates having properties closest to those of irradiated uranium metal appear to be alloys of tungsten. The surrogate for uranium dioxide, present both as particles and agglomerates in actual K Basin sludge, likely requires two materials. Cerium oxide, CeO2, was identified as a surrogate of the smaller UO2 particles while steel grit was identified for the UO2 agglomerates.

During the last quarter of FY2004, Lawrence Livermore National Laboratory (LLNL) conducted a brief study of power plant options for a z-pinch-based inertial fusion energy (Z-IFE) power plant. Areas that were covered include chamber design, thick-liquid response, neutronics and activation, and systems studies. This report summarizes the progress made in each of these areas, provides recommendations for improvements to the basic design concept, and identifies future work that is needed. As a starting point to the LLNL studies, we have taken information provided in several publications and presentations. In particular, many of the basic parameters were taken from the ZP-3 study, which is described in reference 4. The ZP-3 design called for 12 separate target chambers, with any 10 of them operating at a given time. Each chamber would be pulsed at a repetition rate of 0.1 Hz with a target yield of 3 GJ. Thus, each chamber would have a fusion power of 300 MW for a power plant total of 3000 MW. The ZP-3 study considered several options for the recyclable transmission lines (RTL). Early in the study, the LLNL group questioned the use of many chambers as well as the yield limitation of 3 GJ. The feeling …

We have measured the polarization of the heliumlike sulfur resonance line 1s2p {sup 1}P{sub 1} {yields} 1s{sup 2} {sup 1}S{sub 0}, and of the blend of the lithiumlike sulfur resonance lines 1s2s2p {sup 2}P{sub 3/2} {yields} 1s{sup 2}2s {sup 2}S{sub 1/2} and 1s2s2p {sup 2}P{sub 1/2} {yields} 1s{sup 2}2s {sup 2}S{sub 1/2} as a function of electron beam energy from near threshold to 144 keV. These lines were excited with the LLNL high-energy electron beam ion trap and measured using a newly modified two-crystal technique. Our results test polarization predictions in an energy regime where few empirical results have been reported. We also present calculations of the polarization using two different methods, and good agreement is obtained.

The National Ignition Facility (NIF) at Lawrence Livermore National Laboratory is a stadium-sized facility containing a 192-beam, 1.8-Megajoule, 500-Terawatt, ultraviolet laser system together with a 10-meter-diameter target chamber and room for 100 diagnostics. NIF is the world's largest and most energetic laser experimental system, providing a scientific center to study inertial confinement fusion and matter at extreme energy densities and pressures. NIF's energetic laser beams will compress fusion targets to conditions required for thermonuclear burn, liberating more energy than required to initiate the fusion reactions. Other NIF experiments will study physical processes at temperatures approaching 10{sup 8} K and 10{sup 11} bar; conditions that exist naturally only in the interior of stars and planets. NIF has completed the first phases of its laser commissioning program. The first four beams of NIF have generated 106 kilojoules in 23-ns pulses of infrared light and over 16 kJ in 3.5-ns pulses at the third harmonic (351 nm). NIF's target experimental systems are being commissioned and experiments have begun. This paper provides a detailed look the NIF laser systems, laser and optical performance, and results from recent laser commissioning shots. We follow this with a discussion of NIF's high-energy-density and inertial fusion experimental capabilities, …

We present a computational study of signal propagation and attenuation of a 200 MHz dipole antenna in a cave environment. The cave is modeled as a straight and lossy random rough wall. To simulate a broad frequency band, the full wave Maxwell equations are solved directly in the time domain via a high order vector finite element discretization using the massively parallel CEM code EMSolve. The simulation is performed for a series of random meshes in order to generate statistical data for the propagation and attenuation properties of the cave environment. Results for the power spectral density and phase of the electric field vector components are presented and discussed.

The Richtmyer-Meshkov instability is a fundamental fluid instability that occurs when perturbations on an interface separating gases with different properties grow following the passage of a shock. This instability is typically studied in shock tube experiments, and constitutes a fundamental example of a complex hydrodynamic flow. Numerical simulations and models for the instability growth and evolution have also been used to further understand the physics of the Richtmyer-Meshkov instability. In the present work, the formally high-order accurate weighted essentially non-oscillatory (WENO) shock-capturing method using a third-order total-variation diminishing (TVD) Runge-Kutta time-evolution scheme (as implemented in the HOPE code [57]) is applied to simulate the single-mode Richtmyer-Meshkov instability with reshock in two spatial dimensions. The initial conditions and computational domain for the simulations are modeled after the Collins and Jacobs [23] single-mode, Mach 1.21 air(acetone)/SF6 shock tube experiment. The following boundary conditions are used: (1) periodic in the spanwise direction corresponding to the cross-section of the test section; (2) outflow at the entrance of the test section in the streamwise direction, and; (3) reflecting at the end wall of the test section in the streamwise direction. The present investigation has three principal motivations: (1) to provide additional validation of the HOPE …

Chromosome 19 has the highest gene density of all human chromosomes, more than double the genome-wide average. The large clustered gene families, corresponding high GC content, CpG islands and density of repetitive DNA indicate a chromosome rich in biological and evolutionary significance. Here we describe 55.8 million base pairs of highly accurate finished sequence representing 99.9% of the euchromatin portion of the chromosome. Manual curation of gene loci reveals 1,461 protein-coding genes and 321 pseudogenes. Among these are genes directly implicated in Mendelian disorders, including familial hypercholesterolemia and insulin-resistant diabetes. Nearly one quarter of these genes belong to tandemly arranged families, encompassing more than 25% of the chromosome. Comparative analyses show a fascinating picture of conservation and divergence, revealing large blocks of gene orthology with rodents, scattered regions with more recent gene family expansions and deletions, and segments of coding and non-coding conservation with the distant fish species Takifugu.

This study is the initial stage of further investigation into the dynamics of injury to fish during passage through a turbine runner. As part of the study, Pacific Northwest National Laboratory (PNNL) estimated the probability of blade strike, and associated injury, as a function of fish length and turbine operating geometry at two adjacent turbines in Powerhouse 1 of Bonneville Dam. Units 5 and 6 had identical intakes, stay vanes, wicket gates, and draft tubes, but Unit 6 had a new runner and curved discharge ring to minimize gaps between the runner hub and blades and between the blade tips and discharge ring. We used a mathematical model to predict blade strike associated with two Kaplan turbines and compared results with empirical data from biological tests conducted in 1999 and 2000. Blade-strike models take into consideration the geometry of the turbine blades and discharges as well as fish length, orientation, and distribution along the runner.

We have presented the nuclear spin statistics of the novel extended aromatic C{sub 48}N{sub 12} azafullerene. The nuclear spin multiplets and statistical weights of {sup 14}N spin-1 bosons are provided. In addition we have also provided the {sup 13}C nuclear spin species and spin statistical weights of {sup 13}C{sub 48}N{sub 12}. The spin statistical weights and spin species show that the presence of {sup 14}N nuclei in the aromatic fullerene can provide unique experimental opportunity to investigate the nuclear spin species.

The sixth evaluation of the RIKEN BNL Research Center (RBRC) took place on November 20-21, 2003, at Brookhaven National Laboratory. The present members of the Scientific Review Committee are Dr. Jean-Paul Blaizot, Professor Makoto Kobayashi, Dr. Akira Masaike, Professor Charles Young Prescott (absent), Professor Stephen Sharpe, and Professor Jack Sandweiss, Committee Chair. In order to illustrate the breadth and scope of the program, each member of the Center made a presentation on his research efforts. In addition, a special presentation was given jointly by our collaborators, Professors Norman Christ and Robert Mawhinney of Columbia University, on the progress and status of the IRBRC QCDSP/QCDOC Supercomputer program. A demonstration of a 64-node (64 Gflops peak speed) QCDOC machine in action followed. Although the main purpose of this review is a report to RIKEN Management (Dr. Ryoji Noyori, RIKEN President) on the health, scientific value, management and future prospects of the Center, the RBRC management felt that a compendium of the scientific presentations are of sufficient quality and interest that they warrant a wider distribution. Therefore we have made this compilation and present it to the community for its information and enlightenment.

A membrane of multiwalled carbon nanotubes embedded in a silicon nitride matrix was fabricated for use in studying fluid mechanics on the nanometer scale. Characterization by fluorescent tracer diffusion and scanning electron microscopy suggests that the membrane is void-free near the silicon substrate on which it rests, implying that the hollow core of the nanotube is the only conduction path for molecular transport. Assuming Knudsen diffusion through this nanotube membrane, a maximum helium transport rate (for a pressure drop of 1 atm) of 0.25 cc/sec is predicted. Helium flow measurements of a nanoporous silicon nitride membrane, fabricated by sacrificial removal of carbon, give a flow rate greater than 1x10{sup -6} cc/sec. For viscous, laminar flow conditions, water is estimated to flow across the nanotube membrane (under a 1 atm pressure drop) at up to 2.8x10{sup -5} cc/sec (1.7 {micro}L/min).

Elementary students are using the internet to experience virtual field trips to learn about areas that they are not able to experience in person. This poster presentation describes a virtual field trip taken by Mendoza Elementary School, Las Vegas, Nevada classes during the summer of 2003. The authors, who are DataStreme Learning Implementation Team members, drove from Las Vegas to Seattle for the annual DataStreme Summer Workshop. During the trip and in Seattle, the authors communicated through the internet with classrooms in Las Vegas. Weather information, pictures, and pertinent information about Seattle or the enroute area were sent to the classes each day. The students then compared the weather in Las Vegas with the weather and clouds from the communication. Fourth grade students were studying about volcanoes and were excited to hear about, and see pictures of, Mt. Shasta, Mt. Lassen, Mt. St. Helen and Mt. Rainier during the virtual field trip. Classes were able to track the route taken on a map during the virtual field trip.

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The DNA in eukaryotic cells is tightly packaged as chromatin through interactions with histone proteins to form nucleosomes. These nucleosomes are themselves packed together through interactions with linker histone and non-histone proteins. In order for processes such as DNA replication, DNA repair, and transcription to occur, the chromatin fiber must be remodeled such that the necessary enzymes can access the DNA. The structure of the chromatin fiber beyond the level of the single nucleosome and the structural changes which accompany the remodeling process are poorly understood. We are studying the structures and forces behind the remodeling process through the use of atomic force microscopy (AFM). This allows both high-resolution imaging of the chromatin, and manipulation of individual fibers. Pulling a single chromatin fiber apart using the AFM tip yields information on the forces which hold the structure together. We have isolated chromatin fibers from chicken erythrocytes and Chinese hamster ovary cell lines. AFM images of these fibers will be presented, along with preliminary data from the manipulation of these fibers using the AFM tip. The implications of these data for the structure of chromatin undergoing the remodeling process are discussed.

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This is the final report for LDRD 01-ERD-005. The Principal Investigator was Niel Madsen of the Defense Sciences Engineering Division (DSED). Collaborators included Daniel White, Joe Koning and Nathan Champagne of DSED, Mark Stowell of Center for Applications Development and Software Engineering (CADSE), and Ph.D. students Rob Rieben and Aaron Fisher at the UC Davis Department of Applied Science. It should be noted that the students were partially supported by the LLNL Student-Employee Graduate Research Fellow program. We begin with an Introduction which provides background and motivation for this research effort. Section II contains high-level description of our Approach, and Section III summarizes our key research Accomplishments. A description of the Software deliverables is provided in Section IV, and Section V includes simulation Validation and Results. It should be noted we do not get into the mathematical details in this report, rather these can be found in our publications which are listed in Section III.

About one-third of the carbon dioxide (2 Pg C/yr of 6 Pg C/yr) we emit into the atmosphere is already being sequestered naturally by the ocean by the process of CO{sub 2} gas transfer across the air-sea interface. Over twenty years ago Brewer (1978) and Chen and Millero (1979) presented the first fundamental estimates of anthropogenic CO{sub 2} in the ocean based the hypothesis of CO{sub 2} penetration along isopycnal surfaces and observations of total inorganic carbon (TCO2) and total alkalinity (TA). At that time the anthropogenic CO{sub 2} signal was not as large as today and given the uncertainty of the approach, the uncertainties of the results were generally regarded as relatively large. However, since then, variations of this approach have been used to estimate anthropogenic CO{sub 2} in many areas of the world ocean. A recent modeling study using the DOCS model, confirms that penetration along isopycnal surfaces is the dominate mode of natural carbon sequestration by the ocean.

Age-appropriate technical writing lessons for underperforming high-school students can offer them an innovative, ''authentic'' way to improve how they read and write. Thus the techniques and principles of effective technical communication routinely applied at work also provide a positive response to one of today's great educational challenges. This workshop shows participants how to (1) introduce English and science teachers to the value of technical writing as a response to school literacy problems, (2) prepare plausible practice exercises to help students improve their basic literacy, and (3) recognize and respond to known literacy outreach pitfalls. Every effective literacy outreach project based on technical writing needs to address four key problems.

The MultiScale ThermoHydrologic Model is used to predict thermal-hydrologic conditions in emplacement drifts and the adjoining host-rock throughout a proposed nuclear waste repository. The presented modeling effort simulates a lower temperature operation mode with a different panel loading than the repository currently being considered for the Yucca Mountain license application. Simulations address the influence of repository-scale thermal-conductivity heterogeneity and the influence of pre-closure operational factors on thermal-loading conditions. MSTHM can accommodate a complex repository layout, a development that, along with other improvements, enables more rigorous analyses of preclosure operational factors. Differences in MSTHM output occurring with these new capabilities are noted for a new sequential waste-package loading technique compared to a standard simultaneous loading technique. Alternative approaches to modeling repository-scale thermal-conductivity heterogeneity in the host-rock units are investigated, and study incorporating geostatistically-varied host-rock thermal conductivity is discussed.

The capability to image single microbial cell surfaces at nanometer scale under native conditions would profoundly impact mechanistic and structural studies of pathogenesis, immunobiology, environmental resistance and biotransformation. We report here that advances in atomic force microscopy (AFM) have allowed us to directly visualize high-resolution native structures of bacterial endospores, including the exosporium and spore coats of four Bacillus species in air and water environments. The dimensions of individual Bacillus atrophaeus spores were found to decrease reversibly by 12% in response to a change in the environment from aqueous to aerial phase. Intraspecies spore size distribution analyses revealed that spore length could vary by a factor of 2 while the absolute deviation is 7 - 13% in length and 4 - 6 % in width. AFM analysis also demonstrated that the mechanisms of spore coat self-assembly are similar to those described for inorganic and macromolecular crystallization. These results establish AFM as a powerful new tool for the analysis of molecular architecture and variability as a function of spatial, temporal and developmental organizational scales.

Residual stress analysis was performed on thick, 1.0 to 25 {micro}m, depleted Uranium (DU) films deposited on an Al substrate by magnetron sputtering. Two distinct characterization techniques were used to measure substrate curvature before and after deposition. Stress evaluation was performed using the Benabdi/Roche equation, which is based on beam theory of a bi-layer material. The residual stress evolution was studied as a function of coating thickness and applied negative bias voltage (0-300V). The stresses developed were always compressive; however, increasing the coating thickness and applying a bias voltage presented a trend towards more tensile stresses and thus an overall reduction of residual stresses.

In the discrete ordinates, or SN, numerical solution of the transport equation, both the spatial ({und r}) and angular ({und {Omega}}) dependences on the angular flux {psi}{und r},{und {Omega}}are modeled discretely. While significant effort has been devoted toward improving the spatial discretization of the angular flux, we focus on improving the angular discretization of {psi}{und r},{und {Omega}}. Specifically, we employ a Petrov-Galerkin quadratic finite element approximation for the differencing of the angular variable ({mu}) in developing the one-dimensional (1D) spherical geometry S{sub N} equations. We develop an algorithm that shows faster convergence with angular resolution than conventional S{sub N} algorithms.