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Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Carlo sampling of nuclear configurations. Structural forms of Li{sub 8} and Li{sub 9}{sup +} clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.

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Develop and test advanced near vertical to wide-angle seismic methods for structural imaging and material properties estimation of the shallow subsurface for environmental characterization efforts.

The overall objective of this program was to develop regenerable sorbents for use in the temperature range of 343 to 538 C (650 to 1000 F) to remove hydrogen sulfide (H{sub 2}S) from coal-derived fuel gases in a fluidized-bed reactor. The goal was to develop sorbents that are capable of reducing the H{sub 2}S level in the fuel gas to less than 20 ppmv in the specified temperature range and pressures in the range of 1 to 20 atmospheres, with chemical characteristics that permit cyclic regeneration over many cycles without a drastic loss of activity, as well as physical characteristics that are compatible with the fluidized bed application.

The objectives of the program are to provide an improved thermal barrier coating (TBC) system with increased temperature capability and improved reliability relative to current state of the art TBC systems. The development of such a coating system is essential to the Advanced Turbine Systems (ATS) engine meeting its objectives. The base program consists of three phases: Phase 1, Program Planning -- Complete; Phase 2, Development; Phase 3, Selected Specimen -- Bench Test. Work is being performed in Phase 2 and 3 of the program.

A conceptual design of a ring-ring electron-ion collider based on CEBAF with a center-of-mass energy up to 90 GeV at luminosity up to 1035 cm-2s-1 has been proposed at JLab to fulfil science requirements. Here, we summarize design progress including collider ring and interaction region optics with chromatic aberration compensation. Electron polarization in the Figure-8 ring, stacking of ion beams in an accumulator-cooler ring, beam-beam simulations and a faster kicker for the circulator electron cooler ring are also discussed.

Adoption of information and communication technologies and access to the Internet is expanding in Africa, but because of the rapid growth elsewhere, a Digital Divide between Africa and the rest of the world exists, and the gap is growing. In many sub-Saharan African countries, education and research sector suffers some of the worst deficiencies in access to the Internet, despite progress in development of NRENs - National Research and Education (cyber) Networks. By contrast, it is widely acknowledged in policy statements from the African Union, the UN, and others that strength in this very sector provides the key to meeting and sustaining Millennium Development Goals. Developed countries with effective cyber-capabilities proclaim the benefits to rich and poor alike arising from the Information Revolution. This is but a dream for many scientists in African institutions. As the world of science becomes increasingly Internet-dependent, so they become increasingly isolated. eGY-Africa is a bottom-up initiative by African scientists and their collaborators to try to reduce this Digital Divide by a campaign of advocacy for better institutional facilities. Four approaches are being taken. The present status of Internet services, problems, and plans are being mapped via a combination of direct measurement of Internet performance …

This document describes the detailed contamination survey performed in the Shielded Materials Facility (SMF) South Cell and the four compartments used during the CsCl activities. Smears were obtained at each operating station in South Cell and analyzed at the 325 Building. The smear results indicate that the highest contamination levels are in Compartment 1 and South Cell proper, with significantly lower contamination levels measured in the other three compartments. Although some of the smears indicated the presence of alpha contamination, it will be shown that the source of the alpha contamination was cross-contamination during processing in the 325 Building hot cells and that the SMF is free of alpha contamination. The alpha-free status of South Cell is consistent with process knowledge of previous South Cell activities.

This Supporting Document submits options and recommendations for final management of Tank 40 Plutonium-Uranium Extraction (PUREX) Plant organic solution per Tri-Party Agreement Milestorm Number M-80-00-T03. Hanford is deactivating the PUREX Plant for the US DOE. One the key element of this Deactivation is disposition of approximately 81,300 liters (21,500 gallons) of slightly radioactively contaminated organic solution to reduce risk to the environment, reduce cost of long-term storage, and assure regulatory compliance. An announcement in the Commerce Business Daily (CBD) on October 14, 1994 has resulted in the submission of proposals from two facilities capabLe of receiving and thermally destroying the solution. Total decomposition by thermal destruction is the recommended option for the disposition of the PUREX organic solution and WHC is evaluating the proposals from the two facilities.

The purpose of this work was to investigate various seam sealing techniques, reinforcing methods, fitting installations, seam tolerances and geometric configurations pertinent to an aluminized plastic laminate. The program seeks a successful fabricating method for producing low-diffusion, cylindrical, spar liners to contain pressurized GH{sub 2} and GO{sub 2}. The test plan included: (1) seaming techniques on metallized Mylar film; (2) ``double patches`` for end fittings; (3) stainless steel bulkhead fitting assembly with seals; (4) minimum run tolerance on linear shear seam; (5) peel seam vs. inverted seal seam fabrication.

Recent experiments on tokamaks around the world [1-5] have demonstrated discharges with moderately high performance in which the q-profile remains stationary, as measured by the motional Stark effect diagnostic, for periods up to several {tau}{sub R}. Hybrid discharges are characterize by q{sub min} {approx} 1, high {beta}{sub N}, and good confinement. These discharges have been termed hybrid because of their intermediate nature between that of an ordinary H-mode and advanced tokamak discharges. They form an attractive scenario for ITER as the normalized fusion performance ({beta}{sub N}H{sub 89P}/q{sub 95}{sup 2}) is at or above that for the ITER baseline Q{sub fus} = 10 scenario, even for q{sub 95} as high as 4.6. The startup phase is thought to be crucial to the ultimate evolution of the hybrid discharge. An open question is how hybrid discharges achieve and maintain their stationary state during the initial startup phase. To investigate this aspect of hybrid discharges, we have used the CORSICA code to model the early stages of a discharge. Results clearly indicate that neoclassical current evolution alone is insufficient to account for the time evolution of the q-profile and that an addition of non-inductive current source must be incorporated into the model to …

Safe Pu management is an important and urgent task with profound environmental, national, and international security implications. Presidential Policy Directive 13 and analyses by scientific, technical, and international policy organizations brought about a focused effort within the Department of Energy (DOE) to identify and implement long-term disposition paths for surplus Pu. The principal goal is to render surplus Pu as inaccessible and unattractive for reuse in nuclear weapons as Pu in spent reactor fuel. In the Programmatic Environmental Impact Statement and Record of Decision for the Storage and Disposition of Weapons- Usable Fissile Materials (1997), DOE announced pursuit of two disposition technologies: (1) irradiation of Pu as MOX fuel in existing reactors and (2) immobilization of Pu into solid forms containing fission products as a radiation barrier. DOE chose an immobilization approach that includes �use of the can-in-canister option.. . for a portion of the surplus, non-pit Pu material.� In the can-in-canister approach, cans of glass or ceramic forms containing Pu are encapsulated within canisters of HLW glass. In support of the selection process, a technical evaluation of retrievability and recoverability of Pu from glass and ceramic forms by a host nation and by rogue nations or subnational groups was …

This research demonstrates economically optimal distributedenergy resource (DER) system choice using the DER choice and operationsoptimization program, the Distributed Energy Resources Customer AdoptionModel (DER-CAM). DER-CAM finds the optimal combination of installedequipment given prevailing utility tariffs and fuel prices, siteelectrical and thermal loads (including absorption cooling), and a menuof available equipment. It provides a global optimization, albeitidealized, that shows how site useful energy loads can be served atminimum cost. Five prototype Japanese commercial buildings are examinedand DER-CAM is applied to select the economically optimal DER system foreach. Based on the optimization results, energy and emission reductionsare evaluated. Significant decreases in fuel consumption, carbonemissions, and energy costs were seen in the DER-CAM results. Savingswere most noticeable in the prototype sports facility, followed by thehospital, hotel, and office building. Results show that DER with combinedheat and power equipment is a promising efficiency and carbon mitigationstrategy, but that precise system design is necessary. Furthermore, aJapan-U.S. comparison study of policy, technology, and utility tariffsrelevant to DER installation is presented.

The longitudinal space-charge (LSC) force can be a major cause of the microbunching instability in the linac for an x-ray free-electron laser. In this paper, the LSC-induced beam modulation is studied using an integral equation approach that takes into account the transverse (radial) variation of the LSC field for both the coasting-beam limit and a bunched beam. Variation of the beam energy and the transverse beam size is also incorporated. We discuss the validity of this approach and compare it with other analytical analyses as well as numerical simulations.

The Class 2 Project at West Welch was designed to demonstrate the use of advanced technologies to enhance the economics of improved oil recovery (IOR) projects in lower quality Shallow Shelf Carbonate (SSC) reservoirs, resulting in recovery of additional oil that would otherwise be left in the reservoir at project abandonment. Accurate reservoir description is critical to the effective evaluation and efficient design of IOR projects in the heterogeneous SSC reservoirs. Therefore, the majority of Budget Period 1 was devoted to reservoir characterization. Technologies being demonstrated include: (1) Advanced petrophysics; (2) Three-dimensional (3-D) seismic; (3) Crosswell bore tomography; (4) Advanced reservoir simulation; (5) Carbon dioxide (CO{sub 2}) stimulation treatments; (6) Hydraulic fracturing design and monitoring; and (7) Mobility control agents.

The aqueous complexation reactions of trivalent lanthanide and actinide cations with the hexadentate ligand N,N,N{prime},N{prime}-tetrakis(2-pyridylmethyl)ethylenediamine (TPEN), have been characterized using potentiometric and spectroscopic techniques in 0.1 M NaClO{sub 4} At 25 C, the stability constant of Am(TPEN){sup 3+} is two orders of magnitude larger than that of Sm(TPEN){sup 3+}, reflecting the stronger interactions of the trivalent actinide cations with softer ligands as compared to lanthanide cations.

Atomistic modeling methods were employed to investigate the effects of impurity elements on the metallurgy, irradiation embrittlement, and environmentally assisted cracking of nickel-base alloys exposed to nuclear environments. Calculations were performed via ab initio atomistic modeling methods to ensure the accuracy and reliability of the results. A Griffith-type fracture criterion was used to quantitatively assess the effect of elements or element pairs on the grain boundary cohesive strength. In order of most embrittling to most strengthening, the elements are ranked as: He, Li, S, H, C, Zr, P, Fe, Mn, Nb, Cr, and B. Helium is strongly embrittling (-2.04 eV/atom lowering of the Griffith energy), phosphorus has little effect on the grain boundary (0.1 eV/atom), and boron offers appreciable strengthening (1.03 eV/atom increase in the Griffith energy). Calculations for pairs of elements (H-Li, H-B, H-C, H-P, and H-S) show little interaction on the grain boundary cohesive energy, so that for the conditions studied, linear superposition of elemental effects is a good approximation. These calculations help explain metallurgical effects (e.g. why boron can strengthen grain boundaries), irradiation embrittlement (e.g. how boron transmutation results in grain boundary embrittlement), as well as how grain boundary impurity elements can affect environmentally assisted cracking (i.e. …

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The experimental CO stretching frequencies in the 1:1 adducts between (C5H5-nRn)3U and CO range from 1976 cm-1 in (C5H4SiMe3)3U(CO) to 1900 cm-1 in (C5HMe4)3U(CO). The origin of the large difference between the stretching frequencies in free (2143 cm-1) and coordinated CO and the large effect the substituents on the cyclopentadienyl ligands play in the difference is explored by DFT calculations with a small core effective core potential in which 32 electrons on uranium are explicitly treated. The results of these calculations, along with a NBO analysis, show that a sigma-bond is formed between CO and an empty sigma-orbital on the Cp'3U fragment composed of f sigma and d sigma parentage orbitals. The backbonding interaction, which results in lowering the CO stretching frequency, does not originate from non-bonding metal-based orbitals but from the filled ligand-based orbitals of pi-symmetry that are used for bonding in the Cp'3U fragment. This model, which is different from the backbonding model used in the d-transition metal complexes, rationalizes the large substituent effect in the 5f-metal complexes.

Hybrid electric vehicles (HEVs) are driven by at least two prime energy sources, such as an internal combustion engine (ICE) and propulsion battery. For a series HEV configuration, the ICE drives only a generator, which maintains the state-of-charge (SOC) of propulsion and accessory batteries and drives the electric traction motor. For a parallel HEV configuration, the ICE is mechanically connected to directly drive the wheels as well as the generator, which likewise maintains the SOC of propulsion and accessory batteries and drives the electric traction motor. Today the prime energy source is an ICE; tomorrow it will very likely be a fuel cell (FC). Use of the FC eliminates a direct drive capability accentuating the importance of the battery charge and discharge systems. In both systems, the electric traction motor may use the voltage directly from the batteries or from a boost converter that raises the voltage. If low battery voltage is used directly, some special control circuitry, such as dual mode inverter control (DMIC) which adds a small cost, is necessary to drive the electric motor above base speed. If high voltage is chosen for more efficient motor operation or for high speed operation, the propulsion battery voltage must …

Brief descriptions of research papers in radiobiology, biochemistry, metabolism, and biophysics published during 1979 are presented. The research was conducted by investigators in the Dept. of Radiation Biology and Biophysics. (ACR)

Both experiments CDF and D0 at the Tevatron collider have now the first samples of B{sub s} where preliminary measurements are performed. The mass and lifetime determination is shown and the yield for the hadronic B{sub s} decays, the first step towards the B{sub s} production fraction and Branching Ratio, is discussed. This also sets the bases for a re-evaluation of mixing capabilities in Run II.