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Article preparing highly-symmetrical, thorium and uranium octakis-carbene ‘sandwich’ complexes by ‘sandwiching’ the An(IV) cations between two anionic macrocyclic tetra-NHC ligands. The complexes are characterized by a range of experimental methods and DFT calculations.

This report discusses activity at Los Alamos on the nuclear optical model. In particular, the following topics are discussed: format of the optical model parameter library; contents of the library; validation of the optical model library; and conclusions and recommendations.

In conjunction with efforts to develop novel actinide extractants exhibiting solubility in supercritical carbon dioxide, the effect of adding silicon-based functionalities to diphosphonic acids has been investigated. Specifically, a series of silyl-substituted diphosphonic acids has been prepared and characterized, and their aggregation and metal ion extraction properties compared with alkyl-substituted diphosphonic acids, reagents previously demonstrated to be effective extractants of actinides from acidic aqueous media into various organic solvents. In addition, the influence of the number of methylene groups bridging the phosphorus atoms of the diphosphonic acids on their extraction behavior has been investigated. Variations in the extraction behavior of the compounds arising from differences in the number of bridging methylene groups have been shown to be attributable to a combination of factors, in particular, the aggregation state of the ligand, the size of the chelate rings formed upon complexation, the basicity of the phosphoryl group and the relative acidities of the ligands.

This article describes ammonia oxidation experiments conducted at high pressure (30 bar and 100 bar) under oxidizing and stoichiometric conditions, respectively, and temperatures ranging from 450 to 925 K.

Article on the analysis of immobilized artificial membrane retention factors for both neutral and ionic species.

Antiferromagnetic (AFM) NiO thin films are grown epitaxially on vicinal Ag(118) substrate and investigated by x-ray linear dichroism (XLD). We find that the NiO AFM spin exhibits an in-plane spin reorientation transition from parallel to perpendicular to the step edges with increasing the NiO film thickness. In addition to the conventional L{sub 2} adsorption edge, x-ray linear dichroism (XLD) effect at the Ni L{sub 3} adsorption edge is also measured and analyzed. The result identifies a small energy shift of the L{sub 3} peak. Temperature-dependent measurement confirms that the observed XLD effect in this system at the normal incidence of the x-rays originates entirely from the NiO magnetic ordering.

This paper describes our work to develop new tool support for analyzing and visualizing the architecture of complete large-scale (millions or more lines of code) programs. Our approach consists of (i) creating a compact, accurate representation of a whole C or C++ program, (ii) analyzing the program in this representation, and (iii) visualizing the analysis results with respect to the program's architecture. We have implemented our approach by extending and combining a compiler infrastructure and a program visualization tool, and we believe our work will be of broad interest to those engaged in a variety of program understanding and transformation tasks. We have added new whole-program analysis support to ROSE [15, 14], a source-to-source C/C++ compiler infrastructure for creating customized analysis and transformation tools. Our whole-program work does not rely on procedure summaries; rather, we preserve all of the information present in the source while keeping our representation compact. In our representation, a million-line application fits in well less than 1 GB of memory. Because whole-program analyses can generate large amounts of data, we believe that abstracting and visualizing analysis results at the architecture level is critical to reducing the cognitive burden on the consumer of the analysis results. Therefore, …

Our vision of the future of information systems is one that includes engineered collectives of software agents which are situated in an environment over years and which increasingly improve the performance of the overall system of which they are a part. At a minimum, the movement of agent and multi-agent technology into National Security applications, including their use in information assurance, is apparent today. The use of deliberative, autonomous agents in high-consequence/high-security applications will require a commensurate level of protection and confidence in the predictability of system-level behavior. At Sandia National Laboratories, we have defined and are addressing a research agenda that integrates the surety (safety, security, and reliability) into agent-based systems at a deep level. Surety is addressed at multiple levels: The integrity of individual agents must be protected by addressing potential failure modes and vulnerabilities to malevolent threats. Providing for the surety of the collective requires attention to communications surety issues and mechanisms for identifying and working with trusted collaborators. At the highest level, using agent-based collectives within a large-scale distributed system requires the development of principled design methods to deliver the desired emergent performance or surety characteristics. This position paper will outline the research directions underway at …

Antimycin A (antimycin), one of the first known and most potent inhibitors of the mitochondrial respiratory chain, binds to the quinone reduction site of the cytochrome bc1 complex.Structure-activity-relationship studies have shown that the N-formylamino-salicyl-amide group is responsible for most of the binding specificity, and suggested that a low pKa for the phenolic OH group and an intramolecular H-bond between that OH and the carbonyl O of the salicylamide linkage are important. Two previous X-ray structures of antimycin bound to vertebrate bc1 complex gave conflicting results. A new structure reported here of the bovine mitochondrial bc1 complex at 2.28Angstrom resolution with antimycin bound, allows us for the first time to reliably describe the binding of antimycin and shows that the intramolecular hydrogen bond described in solution and in the small-molecule structure is replaced by one involving the NH rather than carbonyl O of the amide linkage, with rotation of the amide group relative to the aromatic ring. The phenolic OH and formylamino N form H-bonds with conserved Asp228 of cyt b, and the formylamino O H-bonds via a water molecule to Lys227. A strong density the right size and shape for a diatomic molecule is found between the other side of …

This article investigates a new architecture for iterative Type I polyketide synthases (PKS) from fungi.

Savannah River National Laboratory (SRNL) evaluated methods to mix and blend the contents of the blend tanks to ensure the contents are properly blended before they are transferred from the blend tank such as Tank 21 and Tank 24 to the Salt Waste Processing Facility (SWPF) feed tank. The tank contents consist of three forms: dissolved salt solution, other waste salt solutions, and sludge containing settled solids. This paper focuses on developing the computational model and estimating the operation time of submersible slurry pump when the tank contents are adequately blended prior to their transfer to the SWPF facility. A three-dimensional computational fluid dynamics approach was taken by using the full scale configuration of SRS Type-IV tank, Tank 21H. Major solid obstructions such as the tank wall boundary, the transfer pump column, and three slurry pump housings including one active and two inactive pumps were included in the mixing performance model. Basic flow pattern results predicted by the computational model were benchmarked against the SRNL test results and literature data. Tank 21 is a waste tank that is used to prepare batches of salt feed for SWPF. The salt feed must be a homogeneous solution satisfying the acceptance criterion of …

Article describes study which investigated the contributions of both genetic and plastic components for differences in body shape in two species of Lake Malawi cichlids using wild‐caught specimens and a common garden experiment.

Seasonally managed wetlands in the Grasslands Basin ofCalifornia's San Joaquin Valley provide food and shelter for migratorywildfowl during winter months and sport for waterfowl hunters during theannual duck season. Surface water supply to these wetland contain saltwhich, when drained to the San Joaquin River during the annual drawdownperiod, negatively impacts downstream agricultural riparian waterdiverters. Recent environmental regulation, limiting discharges salinityto the San Joaquin River and primarily targeting agricultural non-pointsources, now addresses return flows from seasonally managed wetlands.Real-time water quality management has been advocated as a means ofmatching wetland return flows to the assimilative capacity of the SanJoaquin River. Past attempts to build environmental monitoring anddecision support systems to implement this concept have failed forreasons that are discussed in this paper. These reasons are discussed inthe context of more general challenges facing the successfulimplementation of environmental monitoring, modelling and decisionsupport systems. The paper then provides details of a current researchand development project which will ultimately provide wetland managerswith the means of matching salt exports with the available assimilativecapacity of the San Joaquin River, when fully implemented. Manipulationof the traditional wetland drawdown comes at a potential cost to thesustainability of optimal wetland moist soil plant habitat in thesewetlands - hence the project …

Measurements by the E802 Collaboration of the A-dependence and pseudorapidity interval ({delta}{eta}) dependence of mid-rapidity ET distributions in a half-azimuth electromagnetic calorimeter are presented for p+Be, p+Au, O+Cu, Si+Au and Au+Au collisions at the BNL-AGS. The issues addressed are (1) whether the shapes of the upper edges of the ET distributions vary with {delta}{eta} similarly to the variation in shapes of mid-rapidity charged particle distributions and (2) how small a {delta}{eta} interval would still give a meaningful characterization of the ''nuclear geometry'' of a reaction. A new way of plotting ET distributions was found from which the reaction dynamics could be read directly.

We performed an experimental study of charge identification of heavy ions from helium to carbon having energy of about 290 MeV/u using an emulsion chamber. Emulsion was desensitized by means of forced fading (refreshing) to expand a dynamic range of response to highly charged particles. For the track reconstruction and charge identification, the fully automated high speed emulsion read-out system, which was originally developed for identifying minimum ionizing particles, was used without any modification. Clear track by track charge identification up to Z=6 was demonstrated. The refreshing technique has proved to be a powerful technique to expand response of emulsion film to highly ionizing particles.

Some recent theoretical results on coherent electromagnetic processes in ultrarelativistic heavy ion reactions are surveyed. In ultrarelativistic heavy ion collisions, Coulomb induced cross sections are huge, much larger than geometric. For the RHIC case of 100 GeV x 100 GeV colliding gold ions the predicted cross section for bound-electron positron pairs is about 110 barns. The corresponding cross section for continuum electron-positron pairs has recently been recalculated to be 34,000 barns, consistent with the result of the classic formula of Landau and Lifshitz. The cross section for Coulomb dissociation of the nucleus is about 95 barns, and the cross section for ionization of a single electron on one of the ions is about 100,000 barns.

Enclosed are proceedings of the workshop on Internal Dosimetry held on Atlanta, Georgia in April 1992. The recommendations from the Workshop were considered by the CIRRPC Subpanel on Occupational Radiation Protection Research in identifying those areas to be undertaken by individual Federal Agencies or in cooperative efforts. This document presents summaries of the following sessions: A.1 Applications and limitations of ICRP and other metabolic models, A.2 Applications and implementation of proposed ICRP lung model, A.3 Estimates of intake from repetitive bioassay data, A.4 Chelation models for plutonium urinalysis data, B.1 Transuranium/uranium registry data, B.2 Autopsy tissue analysis, B.3 Bioassay / Whole body counting, B.4 Data base formatting and availability, C.1 An overview of calculational techniques in use today, C.2 The perfect code, C.3 Dose calculations based on individuals instead of averages, C.4 From macro dosimetry to micro dosimetry.

As part of the ongoing international DECOVALEX project, fourresearch teams used five different models to simulate coupled thermal,hydrological, and mechanical (THM) processes near underground wasteemplacement drifts. The simulations were conducted for two genericrepository types, one with open and the other with back-filled repositorydrifts, under higher and lower post-closure temperature, respectively. Inthe completed first model inception phase of the project, a goodagreement was achieved between the research teams in calculating THMresponses for both repository types, although some disagreement inhydrological responses are currently being resolved. Good agreement inthe basic thermal-mechanical responses was also achieved for bothrepository types, even though some teams used relatively simplifiedthermal-elastic heat-conduction models that neglect complex near-fieldthermal-hydrological processes. The good agreement between the complexand simplified process models indicates that the basic thermal-mechanicalresponses can be predicted with a relatively high confidencelevel.

The Nuclear Regulatory Commission uses MACCS2 (MELCOR Accident Consequence Code System, Version 2) for regulatory purposes such as planning for emergencies and cost-benefit analyses. MACCS2 uses a straight-line Gaussian model for atmospheric transport and dispersion. This model has been criticized as being overly simplistic, although only expected values of metrics of interest are used in the regulatory arena. To test the assumption that averaging numerous weather results adequately compensates for the loss of structure in the meteorology that occurs away from the point of release, average MACCS2 results have been compared with average results from a state-of-the-art, 3-dimensional LODI (Lagrangian Operational Dispersion Integrator)/ADAPT (Atmospheric Data Assimilation and Parameterization Technique) and a Lagrangian trajectory, Gaussian puff transport and dispersion model from RASCAL (Radiological Assessment System for consequence Analysis). The weather sample included 610 weather trials representing conditions for a hypothetical release at the Central Facility of the Department of Energy's Atmospheric Radiation Measurement site. The values compared were average ground concentrations and average surface-level air concentrations at several distances out to 100 miles (160.9 km) from the assumed release site.

Electrochemical capacitative behavior of carbon aerogels and commercial carbon fiber cloths was studied in 5M KOH, 3M sulfuric acid, and 0.5M tetrethylammonium tetrafluoroborate/propylene carbonate electrolytes. The resorcinol-formaldehyde based carbon aerogels with a range of denisty (0.2-0.85 g/cc) have open-cell structures with ultrafine pore sizes (5-50 nm), high surface area (400-700 m{sup 2}/g), and a solid matrix composed of interconnected particles or fibers with characteristic diameters of 10 nm. The commercial fiber cloths in the density range 0.2-04g/cc have high surface areas (1000-2500 m{sup 2}/g). The volumetric capacitances of high-density aerogels are shown to be comparable to or exceeding those from activated carbon fibers. Electrochemical behavior of these materials in various electrolytes is compared and related to their physical properties.

Erbium hydride thin films are grown onto polished, a-axis {alpha} Al{sub 2}O{sub 3} (sapphire) substrates by reactive ion beam sputtering and analyzed to determine composition, phase and microstructure. Erbium is sputtered while maintaining a H{sub 2} partial pressure of 1.4 x 10{sup {minus}4} Torr. Growth is conducted at several substrate temperatures between 30 and 500 C. Rutherford backscattering spectrometry (RBS) and elastic recoil detection analyses after deposition show that the H/Er areal density ratio is approximately 3:1 for growth temperatures of 30, 150 and 275 C, while for growth above {approximately}430 C, the ratio of hydrogen to metal is closer to 2:1. However, x-ray diffraction shows that all films have a cubic metal sublattice structure corresponding to that of ErH{sub 2}. RBS and Auger electron that sputtered erbium hydride thin films are relatively free of impurities.

A train derailment occurred in Graniteville, South Carolina during the early morning of January 6, 2005, and resulted in the release of a large amount of cryogenic pressurized liquid chlorine to the environment in a short time period. A comprehensive evaluation of the transport and fate of the released chlorine was performed, accounting for dilution, diffusion, transport and deposition into the local environment. This involved the characterization of a three-phased chlorine release, a detailed determination of local atmospheric mechanisms acting on the released chlorine, the establishment of atmospheric-hydrological physical exchange mechanisms, and aquatic dilution and mixing. This presentation will provide an overview of the models used in determining the total air-to-water mass transfer estimated to have occurred as a result of the roughly 60 tons of chlorine released into the atmosphere from the train derailment. The assumptions used in the modeling effort will be addressed, along with a comparison with available observational data to validate the model results. Overall, model-estimated chlorine concentrations in the airborne plume compare well with human and animal exposure data collected in the days after the derailment.

As a part of its ongoing research efforts, Sandia National Laboratories` Transportation Surety Center investigates the integrity of various containment methods for hazardous materials transport, subject to anomalous structural and thermal events such as free-fall impacts, collisions, and fires in both open and confined areas. Since it is not possible to conduct field experiments for every set of possible conditions under which an actual transportation accident might occur, accurate modeling methods must be developed which will yield reliable simulations of the effects of accident events under various scenarios. This requires computer software which is capable of assimilating and processing data from experiments performed as benchmarks, as well as data obtained from numerical models that simulate the experiment. Software tools which can present all of these results in a meaningful and useful way to the analyst are a critical aspect of this process. The purpose of this work is to provide software resources on a long term basis, and to ensure that the data visualization capabilities of the Center keep pace with advancing technology. This will provide leverage for its modeling and analysis abilities in a rapidly evolving hardware/software environment.