The thermochemical database of species involved in combustion processes is and has been available for free use for over 25 years. It was first published in print in 1984, approximately 8 years after it was first assembled, and contained 215 species at the time. This is the 7th printed edition and most likely will be the last one in print in the present format, which involves substantial manual labor. The database currently contains more than 1300 species, specifically organic molecules and radicals, but also inorganic species connected to combustion and air pollution. Since 1991 this database is freely available on the internet, at the Technion-IIT ftp server, and it is continuously expanded and corrected. The database is mirrored daily at an official mirror site, and at random at about a dozen unofficial mirror and 'finger' sites. The present edition contains numerous corrections and many recalculations of data of provisory type by the G3//B3LYP method, a high-accuracy composite ab initio calculation. About 300 species are newly calculated and are not yet published elsewhere. In anticipation of the full coupling, which is under development, the database started incorporating the available (as yet unpublished) values from Active Thermochemical Tables. The electronic version now …

The pyridine and quinoline nuclei are privileged scaffolds that occupy a central role in many medicinally relevant compounds. Consequently, methods for their expeditious functionalization are of immediate interest. However, despite the immense importance of transition-metal catalyzed cross-coupling for the functionalization of aromatic scaffolds, general solutions for coupling 2-pyridyl organometallics with aryl halides have only recently been presented. Direct arylation at the ortho position of pyridine would constitute an even more efficient approach because it eliminates the need for the stoichiometric preparation and isolation of 2-pyridyl organometallics. Progress towards this goal has been achieved by activation of the pyridine nucleus for arylation via conversion to the corresponding pyridine N-oxide or N-iminopyridinium ylide. However, this approach necessitates two additional steps: activation of the pyridine or quinoline starting material, and then unmasking the arylated product. The use of pyridines directly would clearly represent the ideal situation both in terms of cost and simplicity. We now wish to document our efforts in this vein, culminating in an operationally simple Rh(I)-catalyzed direct arylation of pyridines and quinolines. We recently developed an electron-rich Rh(I) system for catalytic alkylation at the ortho position of pyridines and quinolines with alkenes. Therefore, we initially focused our attention on the …

Sludge Batch 4 (SB4) is currently being processed in the Defense Waste Processing Facility (DWPF) using Frit 510. The slurry pumps in Tank 40 are experiencing in-leakage of bearing water, which is causing the sludge slurry in Tank 40 to become dilute at a rapid rate. Currently, the DWPF is removing this dilution water by performing caustic boiling during the Sludge Receipt and Adjustment Tank (SRAT) cycle. In order to alleviate prolonged SRAT cycle times, which may eventually impact canister production rates, the Liquid Waste Organization (LWO) performed a 100K gallon supernate decant of Tank 40 in April 2008. SRNL performed a supplemental glass variability study to support the April 2008 100K gallon decant incorporating the impact of coupled operations (addition of the Actinide Removal Process (ARP) stream). Recently LWO requested that SRNL assess the impact of a second decant (up to 100K gallon) to the Frit 510-SB4 system. This second decant occurred in June 2008. LWO provided nominal compositions on May 6, 2008 representing Tank 40 prior to the second decant, following the second decant, and the SB4 Heel prior to blending with Tank 51 to constitute SB5. Paper study assessments were performed for these options based on sludge-only …

Direct photons are ideal tools to investigate kinematical and thermodynamical conditions of heavy ion collisions since they are emitted from all stages of the collision and once produced they leave the interaction region without further modification by the medium. The PHENIX experiment at RHIC has measured direct photon production in p+p and Au+Au collisions at 200 GeV over a wide transverse momentum (p{sub T}) range. The p+p measurements allow a fundamental test of QCD, and serve as a baseline when we try to disentangle more complex mechanisms producing high p{sub T} direct photons in Au+Au. As for thermal photons in Au+Au we overcome the difficulties due to the large background from hadronic decays by measuring 'almost real' virtual photons which appear as low invariant mass e{sup +}e{sup -} pairs: a significant excess of direct photons is measured above the above next-to-leading order perturbative quantum chromodynamics calculations. Additional insights on the origin of direct photons can be gained with the study of the azimuthal anisotropy which benefits from the increased statistics and reaction plane resolution achieved in RHIC Year-7 data.

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We present a predictive warped model of flavor, cut off at an ultraviolet scale {Omicron}(10{sup 3}) TeV, called the 'Little Randall-Sundrum (LRS)' model. This model corresponds to a volume-truncation, by a factor y {approx} 6, of the RS scenario and is holographically dual to dynamics with number of colors larger by y. With separate gauge and flavor dynamics, several unwanted contributions to precision electroweak, Zb{bar b}, and flavor observables are suppressed in the LRS framework, compared with the corresponding RS case. The LRS truncation leads to a significant enhancement of the clean (golden) di-lepton LHC signals, by {Omicron}(y{sup 3}).

Calcium phosphates are the mineral component of bones and teeth. As such there is great interest in understanding the physical mechanisms that underlie their growth, dissolution, and phase stability. Control is often achieved at the cellular level by the manipulation of solution states and the use of crystal growth modulators such as peptides or other organic molecules. This chapter begins with a discussion of solution speciation in body fluids and relates this to important crystal growth parameters such as the supersaturation, pH, ionic strength and the ratio of calcium to phosphate activities. We then discuss the use of scanning probe microscopy as a tool to measure surface kinetics of mineral surfaces evolving in simplified solutions. The two primary themes that we will touch on are the use of microenvironments that temporally evolve the solution state to control growth and dissolution; and the use of various growth modifiers that interact with the solution species or with mineral surfaces to shift growth away from the lowest energy facetted forms. The study of synthetic minerals in simplified solution lays the foundation for understand mineralization process in more complex environments found in the body.

It has been a very productive year for accomplishing the tasks outlined in the original proposal. Quite a few crystalline materials [tantalum (Ta), molybdenum (Mo), cerium (Ce) beryllium (Be)] and amorphous materials [zirconium tungstate (ZrW2O8), SiO2, and germanium diselenide (GeSe2) glasses] have been assessed at high pressures up to 12 GPa and acoustic velocities and densities have been obtained simultaneously using our unique technique. Major activities include sample preparation, high pressure cell assembly testing, and conducting ultrasonic and X-ray diffraction measurements at BNL as well as resonance ultrasonic spectroscopy (RUS) measurements at UCLA on appropriate samples. Sample preparations for Ce and Be were made at Los Alamos National Lab for which special grades and specialized machining of the sample are required. Pilot experiments for optimizing high pressure cell assemblies were conducted using the 1000-ton multi-anvil press (USCA-1000) in the High Pressure Lab at Stony Brook, and simultaneous ultrasonic and X-ray diffraction experiments were conducted using the DDIA apparatus installed at X17B2 of NSLS at BNL. New data analysis protocols have been developed for deriving density of amorphous materials at high pressure and therefore its equation of state. Following on previous years effort, attempts have been made to derive single crystal …

An integrating solid state detector with segmentation has been developed that addresses the needs in scanning transmission x-ray microscopy below 1 keV photon energy. The detector is not cooled and can be operated without an entrance window which leads to a total photon detection efficiency close to 100%. The chosen segmentation with 8 independent segments is matched to the geometry of the STXM to maximize image mode flexibility. In the bright field configuration for 1 ms integration time and 520 eV x-rays the rms noise is 8 photons per integration.

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Since early in 2003, several experiments have presented evidence for the existence of a positive strangeness baryon state of mass around 1540 MeV/c{sup 2} and width <8 MeV, the {Theta}(1540), which decays to K{sup +}n and K{sup 0}p. Such a state has minimum quark content udud{bar s} and consequently has been interpreted as the S = +1 member of the anti-decuplet of pentaquark states proposed by Diakonov et al. Subsequently, the NA49 experiment presented evidence for the S = -2 member of the anti-decuplet, the {Xi}{sub 5}(1860){sup --}, but this has yet to be observed in any other experiment. Results from the search for the production of the {Theta}(1540) memember of the anti-decuplet of pentaquark states using data from e{sup +}e{sup -} collisions obtained with the BABAR detector at the PEP-II Collider are presented. No signal is observed, and cross section limits for the {Theta}(1540) are given; these prove to be well below the cross section values for ordinary baryons of similar mass. In addition, a search has been carried out for the electroproduction of the {Theta}(1540) in the material of the BABAR detector. Event selection procedures are discussed in detail, the results of this search are presented, and are …

The SuperNova/Acceleration Probe (SNAP) is a space-based experiment to measure the expansion history of the Universe and study both its dark energy and the dark matter. The experiment is motivated by the startling discovery that the expansion of the Universe is accelerating. A 0.7 square-degree imager comprised of 36 large format fully-depleted n-type CCD's sharing a focal plane with 36 HgCdTe detectors forms the heart of SNAP, allowing discovery and lightcurve measurements simultaneously for many supernovae. The imager and a high-efficiency low-resolution integral field spectrograph are coupled to a 2-m three mirror anastigmat wide-field telescope, which will be placed in a high-earth orbit. The SNAP mission can obtain high-signal-to-noise calibrated light-curves and spectra for over 2000 Type Ia supernovae at redshifts between z = 0.1 and 1.7. The resulting data set can not only determine the amount of dark energy with high precision, but test the nature of the dark energy by examining its equation of state. In particular, dark energy due to a cosmological constant can be differentiated from alternatives such as ''quintessence'', by measuring the dark energy's equation of state to an accuracy of {+-} 0.05, and by studying its time dependence.

The SuperNova/Acceleration Probe (SNAP) mission will require a two-meter class telescope delivering diffraction limited images spanning a one degree field in the visible and near infrared wavelength regime. This requirement, equivalent to nearly one billion pixel resolution, places stringent demands on its optical system in terms of field flatness, image quality, and freedom from chromatic aberration. We discuss the advantages of annular-field three-mirror anastigmat (TMA) telescopes for applications such as SNAP, and describe the features of the specific optical configuration that we have baselined for the SNAP mission. We discuss the mechanical design and choice of materials for the telescope. Then we present detailed ray traces and diffraction calculations for our baseline optical design. We briefly discuss stray light and tolerance issues, and present a preliminary wavefront error budget for the SNAP Telescope. We conclude by describing some of tasks to be carried out during the upcoming SNAP research and development phase.

My project at LLNL this past summer was to improve upon the available methodology for synthesis of C-terminal polypeptide {alpha}-thioesters (all of which methods suffer from certain disadvantages requiring too much detail to discuss herein). Our initial approach to synthesis of {alpha}-thioesters is outlined in Figure 2. The approach utilizes a resin containing an aryl hydrazine linker to which the growing polypeptide chain is attached. The aryl hydrazine linker can be oxidized under mild conditions to the corresponding diazene. Our objective was to use the weak N-nucleophile benzotriazole to cleave the peptide from the resin. The acyl benzotriazole formed by the cleavage may be thiolyzed using ethanethiol and triethylamine to form the corresponding C-terminal polypeptide {alpha}-thioester, which can then be employed in NCL. My initial experiments failed to result in formation of any {alpha}-thioester. Instead, the exclusive product of acyl diazene cleavage was the peptide hydrolysis product. A number of experiments were performed to identify the stage at which hydrolysis was occurring. It was found that hydrolysis occurred during the benzotriazole-mediated cleavage of the acyl diazene. After extensive experimentation, I discovered that C-terminal polypeptide {alpha}-thioesters could, in fact, be formed by performing the acyl diazene cleavage in the absence of …

Realizing operational analytics solutions where large and complex data must be analyzed in a time-critical fashion entails integrating many different types of technology. This paper focuses on an interdisciplinary combination of scientific data management and visualization/analysis technologies targeted at reducing the time required for data filtering, querying, hypothesis testing and knowledge discovery in the domain of network connection data analysis. We show that use of compressed bitmap indexing can quickly answer queries in an interactive visual data analysis application, and compare its performance with two alternatives for serial and parallel filtering/querying on 2.5 billion records worth of network connection data collected over a period of 42 weeks. Our approach to visual network connection data exploration centers on two primary factors: interactive ad-hoc and multiresolution query formulation and execution over n dimensions and visual display of then-dimensional histogram results. This combination is applied in a case study to detect a distributed network scan and to then identify the set of remote hosts participating in the attack. Our approach is sufficiently general to be applied to a diverse set of data understanding problems as well as used in conjunction with a diverse set of analysis and visualization tools.

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Glance at the articles in this report, and you will sense the transformation that is reshaping the landscape of materials science and chemistry. This transformation is bridging the gaps among chemistry, materials science, and biology--ushering in a wealth of innovative technologies with broad scientific impact. The emergence of this intersection is reinvigorating our strategic investment into areas that build on our strength of interdisciplinary science. It is at the intersection that we position our strategic vision into a future where we will provide radical materials innovations and solutions to our national-security programs and other sponsors. Our 2004 Annual Report describes how our successes and breakthroughs follow a path set forward by our strategic plan and four organizing research themes, each with key scientific accomplishments by our staff and collaborators. We have organized this report into two major sections: research themes and our dynamic teams. The research-theme sections focus on achievements arising from earlier investments while addressing future challenges. The dynamic teams section illustrates the directorate's organizational structure of divisions, centers, and institutes that support a team environment across disciplinary and institutional boundaries. The research presented in this annual report gives substantive examples of how we are proceeding in each of …

RSAP [1] is a computer code for display and manipulation of neutron cross section data and selected SAMMY output. SAMMY [2] is a multilevel R-matrix code for fitting neutron time-of-flight cross-section data using Bayes' method. This users' guide provides documentation for the recently updated RSAP code (version 6). The code has been ported to the Linux platform, and several new features have been added, including the capability to read cross section data from ASCII pointwise ENDF files as well as double-precision PLT output from SAMMY. A number of bugs have been found and corrected, and the input formats have been improved. Input items are parsed so that items may be separated by spaces or commas.

The authors demonstrate distribution of a 2850 MHz rf signal over stabilized optical fiber links. For a 2.2 km link they measure an rms drift of 19.4 fs over 60 h, and for a 200 m link an rms drift of 8.4 fs over 20 h. The rf signals are transmitted as amplitude modulation on a continuous optical carrier. Variations in the delay length are sensed using heterodyne interferometry and used to correct the rf phase. The system uses standard fiber telecommunications components.

The chiral supramolecular catalyst Ga{sub 4}L{sub 6} [L = 1,5-bis(2,3-dihydroxybenzoylamino)naphthalene] is a molecular tetrahedron that catalyzes the 3-aza-Cope rearrangement of allyl enammonium cations. This catalysis is accomplished by preorganizing the substrate in a reactive conformation within the host. This work demonstrates that through the use of enantiopure assembly, its chiral cavity is capable of catalyzing the 3-aza-Cope rearrangement enantioselectively, with yields of 21-74% and enantiomeric excesses from 6 to 64% at 50 C. At lower temperatures, the enantioselectivity improved, reaching 78% ee at 5 C. This is the highest enantioselectivity to date induced by the chiral cavity of a supramolecular assembly.

This twelfth quarterly technical report discusses work on classification algorithms and an improved lighting system. Measurements on core in the Stillwater Mine core room showed that false positive sulfide classifications occurred at breaks in the core and there were also problems with camera saturation due to glints from crystal facets within the core. To reduce false positives due to noisy data, a wavelet transform smoothing program was explored. Results indicate classifications improve only marginally with smoothed data for spectral angle mapping techniques. A new lighting technique was developed to decrease saturation due to glints from facets within the core samples. This appears to have decreased the glints and it has the added benefit of greatly decreasing false positives near the breaks in the core.

Gas Technology Institute is developing a novel concept of membrane gasifier for high efficiency, clean and low cost production of hydrogen from coal. The concept incorporates a hydrogen-selective membrane within a gasification reactor for direct extraction of hydrogen from coal-derived synthesis gases. The objective of this project is to determine the technical and economic feasibility of this concept by screening, testing and identifying potential candidate membranes under high temperature, high pressure, and harsh environments of the coal gasification conditions. The best performing membranes will be selected for preliminary reactor design and cost estimates. To evaluate the performances of the candidate membranes under the gasification conditions, a high temperature/high pressure hydrogen permeation unit has been constructed in this project. During this reporting period, the unit has been fully commissioned and is operational. The unit is capable of operating at temperatures up to 1100 C and pressures to 60 atm for evaluation of ceramic membranes such as mixed ionic conducting membrane. A double-seal technique has been developed and tested successfully to achieve leak-tight seal for the membranes. Initial data for a commercial Palladium-Gold membrane were obtained at temperatures to 450 C and pressures to 13 atm. Tests for the perovskite membranes are …

Throughout the utility industry, there is high interest in subsurface imaging of plastic, ceramic, and metallic objects because of the cost, reliability, and safety benefits available in avoiding impacts with the existing infrastructure and in reducing inappropriate excavations. Industry interest in locating plastic pipe has resulted in funding available for the development of technologies that enable this imaging. Gas Technology Institute (GTI) proposes to develop a compact and inexpensive capacitive tomography imaging sensor that takes the form of a flat plate or flexible mat that can be placed on the ground to image objects embedded in the soil. A compact, low-cost sensor that can image objects through soil could be applied to multiple operations and will produce a number of cost savings for the gas industry. In a stand-alone mode, it could be used to survey an area prior to excavation. The technology would improve the accuracy and reliability of any operation that involves excavation by locating or avoiding buried objects. An accurate subsurface image of an area will enable less costly keyhole excavations and other cost-saving techniques. Ground penetrating radar (GPR) has been applied to this area with limited success. Radar requires a high-frequency carrier to be injected into …