A number of studies have shown that for isostructural series of the lanthanides (elements La through Lu), a plot of equivalent metal-ligand bond lengths versus atomic number differs significantly from linearity and can be better fit as a quadratic equation. However, for hydrogen type wave functions, it is the inverse of the average distance of the electron from the nucleus (an estimate of size) that varies linearly with effective nuclear charge. This generates an apparent quadratic dependence of radius with atomic number. Plotting the inverse of lanthanide ion radii (the observed distance minus the ligand size) as a function of effective nuclear charge gives very good linear fits for a variety of lanthanide complexes and materials. Parameters obtained from this fit are in excellent agreement with the calculated Slater shielding constant, k.

We examine the sensitivity of nuclear recoil cross sections produced by two-photon double ionization of helium to the underlying triple differential cross sections (TDCS) used in their computation. We show that this sensitivity is greatest in the energy region just below the threshold for sequential double ionization. Accurate TDCS, extracted from non-perturbative solutions of the time-dependent Schroedinger equation, are used here in new computations of the nuclear recoil cross section.

The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom, or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range of 300 to 1000 K and pressure range of 1 to 10 Torr. The reactions were initiated by pulsed-laser photolysis of NO2 in the presence of benzene and helium buffer in a slow-flow reactor, and reaction products were identified by using the multiplexed chemical kinetics photoionization mass spectrometer operating at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory. Phenol and phenoxy radical were detected and quantified. Cyclopentadiene and cyclopentadienyl radical were directly identified for the first …

Automatic introduction of OpenMP for sequential applications has attracted significant attention recently because of the proliferation of multicore processors and the simplicity of using OpenMP to express parallelism for shared-memory systems. However, most previous research has only focused on C and Fortran applications operating on primitive data types. Modern applications using high-level abstractions, such as C++ STL containers and complex user-defined class types, are largely ignored due to the lack of research compilers that are readily able to recognize high-level object-oriented abstractions and leverage their associated semantics. In this paper, we use a source-to-source compiler infrastructure, ROSE, to explore compiler techniques to recognize high-level abstractions and to exploit their semantics for automatic parallelization. Several representative parallelization candidate kernels are used to study semantic-aware parallelization strategies for high-level abstractions, combined with extended compiler analyses. Preliminary results have shown that semantics of abstractions can help extend the applicability of automatic parallelization to modern applications and expose more opportunities to take advantage of multicore processors.

Spectrophotometric titrations were performed to identify the Np(V)/acetate complex and determine the equilibrium constants at variable temperatures (T = 283 - 343 K) and at the ionic strength of 1.05 mol {center_dot} kg{sup -1}. The enthalpy of complexation at corresponding temperatures was determined by microcalorimetric titrations. Results show that the complexation of Np(V) with acetate is weak but strengthened as the temperature is increased. The complexation is endothermic and is entropy-driven. The enhancement of the complexation at elevated temperatures is primarily due to the increasingly larger entropy gain when the solvent molecules are released from the highly-ordered solvation spheres of NpO{sub 2}{sup +} and acetate to the bulk solvent where the degree of disorder is higher at higher temperatures.

Using full dimensional EOM-IP-CCSD/aug-cc-pVTZ potential energy surfaces, the photoelectron spectrum, vibrational structure, and ionization dynamics of the water dimer radical cation, (H2O)+2, were computed. We also report an experimental photoelectron spectrum which is derived from photoionization efficiency measurements and compares favorably with the theoretical spectrum. The vibrational structure is also compared with the recent experimental work of Gardenier et al. [J. Phys. Chem. A 113, 4772 (2009)] and the recent theoretical calculations by Cheng et al. [J. Phys. Chem. A 113 13779 (2009)]. A reduced dimensionality nuclear Hamiltonian was used to compute the ionization dynamics for both the ground state and first excited state of the cation. The dynamics show markedly different behavior and spectroscopic signatures depending on which state of the cation is accessed by the ionization. Ionization to the ground-state cation surface induces a hydrogen transfer which is complete within 50 femtoseconds, whereas ionization to the first excited state results in a much slower process.

Recent results on the optical absorption and symmetry of the Np(V) complexes with dicarboxylate and diamide ligands are reviewed. The importance of recognizing the 'silent' feature of centrosymmetric Np(V) species in analyzing the absorption spectra and calculating the thermodynamic constants of Np(V) complexes is emphasized.

Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surface-sensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

Single crystals of Ba0.96Eu0.04BrI (barium europium bromide iodide) were grown by the Bridgman technique. The title compound adopts the ordered PbCl2 structure [Braekken (1932). Z. Kristallogr. 83, 222-282]. All atoms occupy the fourfold special positions (4c, site symmetry m) of the space group Pnma with a statistical distribution of Ba and Eu. They lie on the mirror planes, perpendicular to the b axis at y = +-0.25. Each cation is coordinated by nine anions in a tricapped trigonal prismatic arrangement.

Axions in the {mu}eV mass range are a plausible cold dark matter candidate and may be detected by their conversion into microwave photons in a resonant cavity immersed in a static magnetic field. The first result from such an axion search using a superconducting first-stage amplifier (SQUID) is reported. The SQUID amplifier, replacing a conventional GaAs field-effect transistor amplifier, successfully reached axion-photon coupling sensitivity in the band set by present axion models and sets the stage for a definitive axion search utilizing near quantum-limited SQUID amplifiers.

It has been shown that post detonation energetic helium ions can drastically reduce the useful life of the (dry) first wall of an IFE reactor due to the accumulation of implanted helium. For the purpose of attenuating energetic helium ions from interacting with first wall components in the Fusion Test Facility (FTF) target chamber, several concepts have been advanced. These include magnetic intervention (MI), deployment of a dynamically moving first wall, use of a sacrificial shroud, designing the target chamber large enough to mitigate the damage caused by He ions on the target chamber wall, and the use of a low pressure noble gas resident in the target chamber during pulse power operations. It is proposed that employing a low-pressure (~ 1 torr equivalent) noble gas in the target chamber will thermalize energetic helium ions prior to interaction with the wall. The principle benefit of this concept is the simplicity of the design and the utilization of (modified) existing technologies for pumping and processing the noble ambient gas. Although the gas load in the system would be increased over other proposed methods, the use of a "gas shield" may provide a cost effective method of greatly extending the first wall …

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The specifications of the current crop of highpower, high-voltage field-effect transistors (FETs) can lure a designer into employing them in high-voltage DC equipment. Devices with extremely low on-resistance and very high power ratings are available from several manufacturers. However, our experience shows that high-voltage, linear operation of these devices at near-continuous duty can present difficult reliability challenges at stress levels well-below their published specifications. This paper chronicles the design evolution of a 600 volt, 8 ampere shunt regulator for use with megawatt-class radio transmitters, and presents a final design that has met its reliability criteria.

The degree of hydration of a mixture of cementitious materials (Class F fly ash, blast furnace slag and portland cement) in highly concentrated alkaline salt solutions is enhanced by the addition of aluminate to the salt solution. This increase in the degree of hydration, as monitored with isothermal calorimetry, leads to higher values of dynamic Young's modulus and compressive strength and lower values of total porosity. This enhancement in performance properties of these cementitious waste forms by increased hydration is beneficial to the retention of the radionuclides that are also present in the salt solution. The aluminate ions in the solution act first to retard the set time of the mix but then enhance the hydration reactions following the induction period. In fact, the aluminate ions increase the degree of hydration by {approx}35% over the degree of hydration for the same mix with a lower aluminate concentration. An increase in the blast furnace slag concentration and a decrease in the water to cementitious materials ratio produced mixes with higher values of Young's modulus and lower values of total porosity. Therefore, these operational factors can be fine tuned to enhance performance properties of cementitious waste form. Empirical models for Young modulus, …

These proceedings contain papers prepared for the Monitoring Research Review 2009: Ground -Based Nuclear Explosion Monitoring Technologies, held 21-23 September, 2009 in Tucson, Arizona,. These papers represent the combined research related to ground-based nuclear explosion monitoring funded by the National Nuclear Security Administration (NNSA), Air Force Research Laboratory (AFRL), US Army Space and Missile Defense Command, Comprehensive Test Ban Treaty Organization (CTBTO), and other invited sponsors. The scientific objectives of the research are to improve the United States’ capability to detect, locate, and identify nuclear explosions. The purpose of the meeting is to provide the sponsoring agencies, as well as potential users, an opportunity to review research accomplished during the preceding year and to discuss areas of investigation for the coming year. For the researchers, it provides a forum for the exchange of scientific information toward achieving program goals, and an opportunity to discuss results and future plans. Paper topics include: seismic regionalization and calibration; detection and location of sources; wave propagation from source to receiver; the nature of seismic sources, including mining practices; hydroacoustic, infrasound, and radionuclide methods; on-site inspection; and data processing.

The Dynamic Transmission Electron Microscope (DTEM) offers a means of capturing rapid evolution in a specimen through in-situ microscopy experiments by allowing 15 ns electron micrograph exposure times. The rapid exposure time is enabled by creating a burst of electrons at the emitter by ultraviolet pulsed laser illumination. This burst arrives a specified time after a second laser initiates the specimen reaction. The timing of the two Q-switched lasers is controlled by high-speed pulse generators with a timing error much less than the pulse duration. Both diffraction and imaging experiments can be performed, just as in a conventional TEM. The brightness of the emitter and the total current control the spatial and temporal resolutions. We have demonstrated 7 nm spatial resolution in single 15 ns pulsed images. These single-pulse imaging experiments have been used to study martensitic transformations, nucleation and crystallization of an amorphous metal, and rapid chemical reactions. Measurements have been performed on these systems that are possible by no other experimental approaches currently available.

An inverse bremsstrahlung model for plasmas and simple metals that approximates the cold, solid Al experimental data below the L-edge is applied to matter conditions relevant to XUV laser applications. The model involves an all-order calculation using a semi-analytical effective electron-ion interaction. The predicted increases in XUV absorption with rising temperature occur via two effects: increased availability of final states from reduced electron degeneracy and a stronger electron-ion interaction from reduced screening. Discrepancies in the temperature dependence as well as other details between the present approach and a recently proposed absorption model are discussed.

Human mesenchymal stem cells (hMSC) are critical for tissue regeneration. How hMSC respond to genotoxic stresses and potentially contribute to aging and cancer remain underexplored. We demonstrated that ionizing radiation induced cellular senescence of hMSC over a period of 10 days, showing a critical transition between day 3 and day 6. This was confirmed by senescence-associated beta-galactosidase (SA-{beta}-gal) staining, protein expression profiles of key cell cycle regulators (retinoblastoma (Rb) protein, p53, p21{sup waf1/Cip1}, and p16{sup INK4A}), and senescence-associated secretory phenotypes (SASPs) (IL-8, IL-12, GRO, and MDC). We observed dramatic cytoskeletal reorganization of hMSC through reduction of myosin-10, redistribution of myosin-9, and secretion of profilin-1. Using a SILAC-based phosphoproteomics method, we detected significant reduction of myosin-9 phosphorylation at Ser1943, coinciding with its redistribution. Importantly, through treatment with cell permeable inhibitors (4,5,6,7-tetrabromo-1H-benzotriazole (TBB) and 2-dimethylamino-4,5,6,7-tetrabromo-1H-benzimidazole (DMAT)), and gene knockdown using RNA interference, we identified CK2, a kinase responsible for myosin-9 phosphorylation at Ser1943, as a key factor contributing to the radiation-induced senescence of hMSC. We showed that individual knockdown of CK2 catalytic subunits CK2{alpha} and CK2{alpha}{prime} induced hMSC senescence. However, only knockdown of CK2{alpha} resulted in morphological phenotypes resembling those of radiation-induced senescence. These results suggest that CK2{alpha} and CK2{alpha}{prime} play differential …

In this paper we show that spinel ferrite nanocrystals (NiFe{sub 2}O{sub 4}, and CoFe{sub 2}O{sub 4}) can be texturally embedded inside a ZnO matrix by ion implantation and post-annealing. The two kinds of ferrites show different magnetic properties, e.g. coercivity and magnetization. Anomalous Hall effect and positive magnetoresistance have been observed. Our study suggests a ferrimagnet/semiconductor hybrid system for potential applications in magneto-electronics. This hybrid system can be tuned by selecting different transition metal ions (from Mn to Zn) to obtain various magnetic and electronic properties.

In recent years, the genetic manipulation of the sulfate-reducing bacterium Desulfovibrio vulgaris Hildenborough has seen enormous progress. In spite of this progress, the current marker exchange deletion method does not allow for easy selection of multiple sequential gene deletions in a single strain because of the limited number of selectable markers available in D. vulgaris. To broaden the repertoire of genetic tools for manipulation, an in-frame, markerless deletion system has been developed. The counterselectable marker that makes this deletion system possible is the pyrimidine salvage enzyme, uracil phosphoribosyltransferase, encoded by upp. In wild-type D. vulgaris, growth was shown to be inhibited by the toxic pyrimidine analog 5-fluorouracil (5-FU); whereas, a mutant bearing a deletion of the upp gene was resistant to 5-FU. When a plasmid containing the wild-type upp gene expressed constitutively from the aph(3')-II promoter (promoter for the kanamycin resistance gene in Tn5) was introduced into the upp deletion strain, sensitivity to 5-FU was restored. This observation allowed us to develop a two-step integration and excision strategy for the deletion of genes of interest. Since this inframe deletion strategy does not retain an antibiotic cassette, multiple deletions can be generated in a single strain without the accumulation of genes …

The National Compact Stellarator Experiment (NCSX) was designed to test physics principles of an innovative stellarator design developed by the Princeton Plasma Physics Laboratory and Oak Ridge National Laboratory. Construction of some of the major components and sub-assemblies was completed, but the estimated cost and schedule for completing the project grew as the technical requirements and risks became better understood, leading to its cancellation in 2008. The project's risks stemmed from its technical challenges, primarily the complex component geometries and tight tolerances that were required. The initial baseline, established in 2004, was supported by a risk management plan and risk-based contingencies, both of which proved to be inadequate. Technical successes were achieved in the construction of challenging components and subassemblies, but cost and schedule growth was experienced. As part of an effort to improve project performance, a new risk management program was devised and implemented in 2007-08. It led to a better understanding of project risks, a sounder basis for contingency estimates, and improved management tools. Although the risks ultimately were unacceptable to the sponsor, valuable lessons in risk management were learned through the experiences with the NCSX project.

The goal of the high harmonic fast wave (HHFW) research on NSTX is to maximize the coupling of RF power to the core of the plasma by minimizing the coupling of RF power to edge loss processes. HHFW core plasma heating efficiency in helium and deuterium L-mode discharges is found to improve markedly on NSTX when the density 2 cm in front of the antenna is reduced below that for the onset of perpendicular wave propagation (nonset ∝ B*k|| 2/ω). In NSTX, the observed RF power losses in the plasma edge are driven in the vicinity of the antenna as opposed to resulting from multi-pass edge damping. PDI surface losses through ion-electron collisions are estimated to be significant. Recent spectroscopic measurements suggest that additional PDI losses could be caused by the loss of energetic edge ions on direct loss orbits and perhaps result in the observed clamping of the edge rotation. Initial deuterium H-mode heating studies reveal that core heating is degraded at lower kφ (- 8 m-1 relative to 13 m-1) as for the Lmode case at elevated edge density. Fast visible camera images clearly indicate that a major edge loss process is occurring from the plasma scrape off …

The goal of the high harmonic fast wave (HHFW) research on NSTX is to maximize the coupling of RF power to the core of the plasma by minimizing the coupling of RF power to edge loss processes. HHFW core plasma heating efficiency in helium and deuterium L-mode discharges is found to improve markedly on NSTX when the density 2 cm in front of the antenna is reduced below that for the onset of perpendicular wave propagation (nonset ∝ B*k|| 2/ω). In NSTX, the observed RF power losses in the plasma edge are driven in the vicinity of the antenna as opposed to resulting from multi-pass edge damping. PDI surface losses through ion-electron collisions are estimated to be significant. Recent spectroscopic measurements suggest that additional PDI losses could be caused by the loss of energetic edge ions on direct loss orbits and perhaps result in the observed clamping of the edge rotation. Initial deuterium H-mode heating studies reveal that core heating is degraded at lower kφ (- 8 m-1 relative to 13 m-1) as for the Lmode case at elevated edge density. Fast visible camera images clearly indicate that a major edge loss process is occurring from the plasma scrape off …

Accurate analysis of over voltage in the superconducting solenoid during a quench is one of the bases for quench protection system design. Classical quench simulation methods can only give rough estimation of the over voltage within a magnet coil. In this paper, for multi-sectioned superconducting solenoid, based on the classical assumption of ellipsoidal normal zone, three-dimension al temperature results are mapped to the one-dimension of the wire, the temperature distribution along the wire and the resistances of each turn are obtained. The coil is treated as circuit comprised of turn resistances, turn self and mutual inductances. The turn resistive voltage, turn inductive voltage, and turn resultant voltage along the wire are calculated. As a result, maximum internal voltages, the layer-to-layer voltages and the turn-to-turn voltages are better estimated. Utilizing this method, the over voltage of a small solenoid and a large solenoid during quenching have been studied. The result shows that this method can well improve the over voltage estimate, especially when the coil is larger.