Exterior complex scaling provides a practical path forfirst-principles studies of atomic and molecular ionizationproblemssince it avoids explicit enforcement of asymptotic boundary conditionsfor 3-body Coulomb breakup. We have used the method of exterior complexscaling, implemented with both the discrete variable representation andB-splines, to obtain the first-order wave function for molecular hydrogencorresponding to a single photon having been absorbed by a correlatedinitial state. These wave functions are used to construct convergedtriple differential cross sections for double photoionization of alignedH2 molecules.

We report the results of a first-principles study of dissociative electron attachment (DEA) to H{sub 2}O. The cross sections were obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by using the multi-configuration time-dependent Hartree method. The calculations employ our previously obtained global, complex-valued, potential energy surfaces for the three ({sup 2}B{sub 1}, {sup 2}A{sub 1}, and {sup 2}B{sub 2}) electronic Feshbach resonances involved in this process. These three metastable states of H{sub 2}O{sup -} undergo several degeneracies, and we incorporate both the Renner-Teller coupling between the {sup 2}B{sub 1} and {sup 2}A{sub 1} states, as well as the conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} states, into our treatment. The nuclear dynamics are inherently multi-dimensional and involve branching between different final product arrangements as well as extensive excitation of the diatomic fragment. Our results successfully mirror the qualitative features of the major fragment channels observed, but are less successful in reproducing the available results for some of the minor channels. We comment on the applicability of the local complex potential model to such a complicated resonant system.

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During the 2005 calendar year, LLNL provided health physics support for the Highly Enriched Uranium Transparency Program (HEU-TP) in external and internal radiation protection and technical expertise into matters related to BDMS radioactive sources and Russian radiation safety regulatory compliance. For the calendar year 2005, there were 161 person-trips that required dose monitoring of the U.S. monitors. Of the 161 person-trips, 149 person-trips were SMVs and 12 person-trips were Transparency Monitoring Office (TMO) trips. Additionally, there were 11 monitoring visits by TMO monitors to facilities other than UEIE and 3 to UEIE itself. There were two monitoring visits (source changes) that were back to back with 16 monitors. Each of these concurring visits were treated as single person-trips for dosimetry purposes. Counted individually, there were 191 individual person-visits in 2005. The LLNL Safety Laboratories Division provided the dosimetry services for the HEU-TP monitors.

Lithium coatings on the graphite plasma facing components (PFCs) in NSTX are being investigated as a tool for density profile control and reducing the recycling of hydrogen isotopes. Repeated lithium pellet injection into Center Stack Limited and Lower Single Null Ohmic Helium Discharges were used to coat graphite surfaces that had been pre-conditioned with Ohmic Helium Discharges of the same shape to reduce their contribution to hydrogen isotope recycling. The following deuterium NBI reference discharges exhibited a reduction in density by a factor of about 3 for limited and 2 for diverted plasmas respectively, and peaked density profiles. Recently, a lithium evaporator has been used to apply thin coatings on conditioned and unconditioned PFCs. Effects on the plasma density and the impurities were obtained by pre-conditioning the PFCs with ohmic helium discharges, and performing the first deuterium NBI discharge as soon as possible after applying the lithium coating.

The Bio-Aerosol Mass Spectrometry (BAMS) instrument analyzes single aerosol particles using a dual-polarity time-of-flight mass spectrometer recording simultaneously spectra of thirty to a hundred thousand points on each polarity. We describe here a real-time pattern recognition algorithm developed at Lawrence Livermore National Laboratory that has been implemented on a nine Digital Signal Processor (DSP) system from Signatec Incorporated. The algorithm first preprocesses independently the raw time-of-flight data through an adaptive baseline removal routine. The next step consists of a polarity dependent calibration to a mass-to-charge representation, reducing the data to about five hundred to a thousand channels per polarity. The last step is the identification step using a pattern recognition algorithm based on a library of known particle signatures including threat agents and background particles. The identification step includes integrating the two polarities for a final identification determination using a score-based rule tree. This algorithm, operating on multiple channels per-polarity and multiple polarities, is well suited for parallel real-time processing. It has been implemented on the PMP8A from Signatec Incorporated, which is a computer based board that can interface directly to the two one-Giga-Sample digitizers (PDA1000 from Signatec Incorporated) used to record the two polarities of time-of-flight data. By using …

The dispersion of pollutants from the ground by turbulent winds is difficult to model in general. However, for flat homogeneous terrain and steady wind conditions, if the wind profile is modeled with a power-law dependence on height, the advection-dispersion equation has an exact solution. In this paper the analytical solution is compared to a numerical simulation of the coupled air-ground system for a leaking underground gas storage, with a power-law velocity profile that was fit to the logarithmic velocity profile used in the simulation. The two methods produced similar results far from the boundaries, but the boundary conditions had a strong effect; the simulation imposed boundary conditions at the edge of a finite domain while the analytic solution imposes them at infinity. The reverse seepage from air to ground was shown in the simulation to be very small, and the sharp contrast between time scales suggests that air and ground can be modeled separately, with gas emissions from the ground model used as inputs to the air model.

To date, angle-resolved photoemission spectroscopy has been successful in identifying energy scales of the many-body interactions in correlated materials, focused on binding energies of up to a few hundred meV below the Fermi energy. Here, at higher energy scale, we present improved experimental data from four families of high-T{sub c} superconductors over a wide doping range that reveal a hierarchy of many-body interaction scales focused on: the low energy anomaly ('kink') of 0.03-0.09eV, a high energy anomaly of 0.3-0.5eV, and an anomalous enhancement of the width of the LDA-based CuO{sub 2} band extending to energies of {approx} 2 eV. Besides their universal behavior over the families, we find that all of these three dispersion anomalies also show clear doping dependence over the doping range presented.

Total and partial charge-changing cross sections have been measured for argon projectiles at 400 MeV/nucleon in carbon, aluminum, copper, tin and lead targets; cross sections for hydrogen were also obtained, using a polyethylene target. The validity of weak and strong factorization properties has been investigated for partial charge-changing cross sections; preliminary cross section values obtained for carbon, neon and silicon at 290 and 400 MeV/nucleon and iron at 400 MeV/nucleon, in carbon, aluminum, copper, tin and lead targets have been also used for testing these properties. Two different analysis methods were applied and both indicated that these properties are valid, without any significant difference between weak and strong factorization. The factorization parameters have then been calculated and analyzed in order to find some systematic behavior useful for modeling purposes.

In a fusion reactor based on the Magnetized Target Fusion approach, the permanent power supply has to deliver currents up to a few mega-amperes to the target dropped into the reaction chamber. All the structures situated around the target will be destroyed after every pulse and have to be replaced at a frequency of 1 to 10 Hz. In this paper, an approach based on the use of spherical blanket surrounding the target, and pulsed plasma electrodes connecting the target to the power supply, is discussed. A brief physic analysis of the processes associated with creation of plasma electrodes is discussed.

The complexes [Ce(tmtaa)2], [Ce(tmtaa)(tmtaaH)]and[Ce2(tmtaa)3(thf)2]are obtained from Ce[N(SiMe3)2]3 and tmtaaH2, themacrocyclic ligand 6,8,15,17-tetramethyldibenzotetraaza[14]-annulene,depending on the stoichiometry, solvent and temperature. The crystalstructure of Ce(tmtaa)2 is isostructural with Zr(tmtaa)2, howevermagnetic susceptibility measurements in the range 5-300 K show thatCe(tmtaa)2 is not diamagnetic, but is a temperature-independentparamagnet (TIP), similar to Ce(cot)2, cerocene.

Organizations that implement strategic energy management programs have the potential to achieve sustained energy savings if the programs are carried out properly. A key opportunity for achieving energy savings that plant managers can take is to determine an appropriate level of energy performance by comparing the plant performance with that of similar plants in the same industry. Manufacturing plants can set energy efficiency targets by using performance-based indicators. The U.S. Environmental Protection Agency (EPA), through its ENERGY STAR{reg_sign} program, has been developing plant energy performance indicators (EPIs) to encourage a variety of U.S. industries to use energy more efficiently. This report describes work with the cement manufacturing industry to provide a plant-level indicator of energy efficiency for assembly plants that produce a variety of products, including Portland cement and other specialty cement products, in the United States. Consideration is given to the role that performance-based indicators play in motivating change; the steps needed to develop indicators, including interacting with an industry to secure adequate data for an indicator; and the actual application and use of an indicator when complete. How indicators are employed in the EPA's efforts to encourage industries to voluntarily improve their use of energy is discussed as …

We examine ionizing radiation (IR) sensitivity and epistasisrelationships of several Saccharomyces mutants affectingpost-translational modifications of histones H2B and H3. Mutantsbre1delta, lge1delta, and rtf1delta, defective in histone H2B lysine 123ubiquitination, show IR sensitivity equivalent to that of the dot1deltamutant that we reported on earlier, consistent with published findingsthat Dot1p requires H2B K123 ubiquitination to fully methylate histone H3K79. This implicates progressive K79 methylation rather thanmono-methylation in IR resistance. The set2delta mutant, defective in H3K36 methylation, shows mild IR sensitivity whereas mutants that abolishH3 K4 methylation resemble wild type. The dot1delta, bre1delta, andlge1delta mutants show epistasis for IR sensitivity. The paf1deltamutant, also reportedly defective in H2B K123 ubiquitination, confers nosensitivity. The rad6delta, rad51null, rad50delta, and rad9deltamutations are epistatic to bre1? and dot1delta, but rad18delta andrad5delta show additivity with bre1delta, dot1delta, and each other. Thebre1delta rad18delta double mutant resembles rad6delta in sensitivity;thus the role of Rad6p in ubiquitinating H2B accounts for its extrasensitivity compared to rad18delta. We conclude that IR resistanceconferred by BRE1 and DOT1 is mediated through homologous recombinationalrepair, not postreplication repair, and confirm findings of a G1checkpoint role for the RAD6/BRE1/DOT1 pathway.

As part of a small scale sequestration test (about 1500 tonsof CO2) in a saline aquifer, time-lapse borehole seismic surveys wereconducted to aid in characterization of subsurface CO2 distribution andmaterial property changes induced by the injected CO2. A VSP surveydemonstrated a large increase (about 75 percent) in seismic reflectivitydue to CO2 injection and allowed estimation of the spatial extent of CO2induced changes. A crosswell survey imaged a large seismic velocitydecrease (up to 500 m/s) within the injection interval and provided ahigh resolution image of this velocity change which maps the subsurfacedistribution of CO2 between two wells. Numerical modeling of the seismicresponse uses the crosswell measurements to show that this small CO2volume causes a large response in the seismic reflectivity. This resultdemonstrates that seismic detection of small CO2 volumes in salineaquifers is feasible and realistic.

Providing the essential energy and water systems to support human needs while understanding and addressing their environmental consequences is a watershed problem for the 21st century. The LLNL Earth System Science and Engineering Program seeks to provide the scientific understanding and technological expertise to help provide solutions at both global and regional scales. Our work is highly collaborative with universities, laboratories and industrial partners across the world and involves observational data, laboratory experiments, and numerical simulations. The energy systems we have enjoyed for the last 100 years have resulted in the advanced standard of living in the developed world and a major emerging problem with climate change. Now we face a simultaneous realization that our reliance on fossil fuels is a source of conflict and economic disruption as well as causing potentially abrupt, even catastrophic global climate change. The climate and energy problem is perhaps the greatest challenge ever faced by mankind. Fossil fuel remains the least expensive and most available source of energy and the basis of our economy. The use of fossil fuels, especially over the last 100 years has led to a 30% increase in CO{sub 2} in the atmosphere. The problem is growing. The population of …

The conversion efficiency of ultra short-pulse laser radiation to K-{alpha} x-rays has been measured for various chlorine-containing targets to be used as x-ray scattering probes of dense plasmas. The spectral and temporal properties of these sources will allow spectrally-resolved x-ray scattering probing with picosecond temporal resolution required for measuring the plasma conditions in inertial confinement fusion experiments. Simulations of x-ray scattering spectra from these plasmas show that fuel capsule density, capsule ablator density, and shock timing information may be inferred.

The Natural Barriers Thrust supports scientific studies of the natural system at the proposed repository site of Yucca Mountain. It stresses the realistic representation of the natural system with respect to processes and parameters, by means of laboratory, field, and modeling studies. It has the objectives to demonstrate that the natural barriers can make large contributions to repository performance, supporting the multiple-barrier concept for geological disposal of high-level radioactive waste; and to reduce the overall cost of repository development by elimination of unnecessary engineered components, given the demonstrated natural barriers performance. In this overview we enumerate the research projects within the Natural Barriers Thrust grouped under five elements: (1) Drift Seepage, (2) In-drift Environment, (3) Drift Shadow, (4) Unsaturated Zone Flow and Transport, and (5) Saturated Zone Flow and Transport. The long-term strategic plan of the Natural Barriers Thrust and some key results are also briefly described.

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Molecular modeling was employed to both visualize and probe our understanding of carbon dioxide sequestration within a bituminous coal. A large-scale (>20,000 atoms) 3D molecular representation of Pocahontas No. 3 coal was generated. This model was constructed based on a the review data of Stock and Muntean, oxidation and decarboxylation data for aromatic clustersize frequency of Stock and Obeng, and the combination of Laser Desorption Mass Spectrometry data with HRTEM, enabled the inclusion of a molecular weight distribution. The model contains 21,931 atoms, with a molecular mass of 174,873 amu, and an average molecular weight of 714 amu, with 201 structural components. The structure was evaluated based on several characteristics to ensure a reasonable constitution (chemical and physical representation). The helium density of Pocahontas No. 3 coal is 1.34 g/cm{sup 3} (dmmf) and the model was 1.27 g/cm{sup 3}. The structure is microporous, with a pore volume comprising 34% of the volume as expected for a coal of this rank. The representation was used to visualize CO{sub 2}, and CH{sub 4} capacity, and the role of moisture in swelling and CO{sub 2}, and CH{sub 4} capacity reduction. Inclusion of 0.68% moisture by mass (ash-free) enabled the model to swell by …

In the proposed E-166 experiment at SLAC, 50 GeV electrons pass through a helical undulator, and produce circularly polarized photons, which interact with a tungsten target and generate longitudinally polarized positrons. The background is an important issue for an experiment under consideration. To address this issue, simulations were performed with the code GEANT3 to model the production of secondary particles from high-energy electrons hitting an undulator. The energy density of photons generated at the target has been analyzed. Results of the simulations are presented and discussed.

To study microwave instability the tracking code is developed. For bench marking, results are compared with Oide-Yokoya results [1] for broad-band Q = 1 impedance. Results hint to two possible mechanisms determining the threshold of instability.

This dissertation describes studies of the rare decays B{sub d} {yields} K{ell}{sup +}{ell}{sup -} and B{sub d} {yields} K*{ell}{sup +}{ell}{sup -}, where {ell}{sup +}{ell}{sup -} is either an e{sup +}e{sup -} or a {mu}{sup +}{mu}{sup -} pair. These decays are highly suppressed in the Standard Model, and could be strongly affected by physics beyond the Standard Model. The authors measure the total branching fractions {Beta}(B{sub d} {yields} K{ell}{sup +}{ell}{sup -}) = (0.34 {+-} 0.07 {+-} 0.03) x 10{sup -6}, {Beta}(B{sub d} {yields} K*{ell}{sup +}{ell}{sup -}) = (0.78{sub -0.17}{sup +0.19} {+-} 0.12) x 10{sup -6}. In addition, they measure the partial branching fractions, relative abundance of muons to electrons, direct CP asymmetry, dilepton forward-backward asymmetry, and longitudinal polarization of the K* in these modes. They also search for the lepton flavor-violating decays B{sub d} {yields} Ke{sup {+-}}{mu}{sup {-+}} and B{sub d} {yields} K*e{sup {+-}}{mu}{sup {-+}}. The measurements were performed at the SLAC PEP II storage ring running at the {Upsilon}(4S) resonance.

The main purpose of this project was to advance the basic scientific understanding of colloid and colloid-facilitated Cs transport of radionuclides in the vadose zone. We focused our research on the hydrological and geochemical conditions beneath the leaking waste tanks at the USDOE Hanford reservation. Specific objectives were (1) to determine the lability and thermodynamic stability of colloidal materials, which form after reacting Hanford sediments with simulated Hanford Tank Waste, (2) to characterize the interactions between colloidal particles and contaminants, i.e., Cs and Eu, (3) to determine the potential of Hanford sediments for \textit{in situ} mobilization of colloids, (4) to evaluate colloid-facilitated radionuclide transport through sediments under unsaturated flow, (5) to implement colloid-facilitated contaminant transport mechanisms into a transport model, and (6) to improve conceptual characterization of colloid-contaminant-soil interactions and colloid-facili\-tated transport for clean-up procedures and long-term risk assessment. We have previously shown that upon contact with simulated waste tank solutions, Hanford sediments change their mineralogical composition. Certain minerals, i.e., quartz, smectite, and kaolinite, are partially dissolved, and new mineral phases, i.e., the feldspathoids cancrinite and sodalite, are formed. We have characterized these mineral transformations and clarified the mineral transformation pathways. The new minerals were mainly in the colloidal size …

Annual Site Environmental Report for the West Valley Demonstration Project (WVDP) for Calendar Year 2005. The report summarizes calendar year (CY) 2005 environmental monitoring data so as to describe the performance of the WVDP's environmental management system (EMS), confirm compliance with standards and regulations, and highlight important programs.