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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Minimum fuel trajectories for round trip lunar missions

In this work, a study about minimum fuel trajectories in a round trip journey to the Moon is presented. It is assumed that the velocity changes are instantaneous, that is, the propulsion system is capable of delivering impulses such that the fuel consumption is represented by the total velocity increment applied to the space vehicle. It is also assumed that the velocity increments are applied tangentially to the terminal orbits, and, the outgoing trip and the return trip are analyzed separately such that the whole mission is performed with four impulses (two impulses in each trip). The mathematical models used to describe the motion of the space vehicle are three: the lunar patched-conic approximation; the classic planar circular restricted three-body problem, and, the planar bi-circular restricted four-body problem (PBR4BP). For computing the optimal trajectories, the Sequential Gradient-Restoration Algorithm with constraints is used. The influence of the Sun on round trip lunar missions is analyzed through the PBR4BP model. For all models, the trajectories studied are direct ascent maneuvers, and, both the outgoing and return trips are considered. The results obtained through the different models are compared with each other. The optimal results for the PBR4BP model show that a small reduction of the fuel consumption can be achieved if the initial phase angle of the Sun is chosen properly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Narrowing transient testing pulse widths to enhance LWR RIA experiment design in the TREAT facility

The Transient Reactor Test (TREAT) Facility provided thousands of transient irradiations and plays a crucial role in nuclear-heated safety research. The facility’s flexible design and multi-mission nature saw historic experiments for numerous reactor fuels and transient types but was never specifically adapted to address very-brief pulse transients akin to postulated Light Water Reactor (LWR) Reactivity Initiated Accidents (RIA). Since the behaviors of fuel under these conditions depends strongly on energy input duration and resulting cladding time/temperature response under pellet cladding mechanical interactions, this three-year project was conceived to investigate new pulse-narrowing capabilities. Kinetic models showed incremental improvements for minor facility enhancements including increased reactivity step insertions (to initiate the power pulse) and slightly-increased transient rod drive speed for pulse termination (“clipping”). Replacing peak fuel assemblies, repositioning non-transient control rods to hold down the “hot side” of the core, and balancing against required excess reactivity needs, the limiting fuel assembly power can be reduced by ~20 %. Furthermore, this is a remarkable discovery of latent capability in TREAT, not only in enabling the subject capabilities for reduced pulse widths, but also significantly “uprating” the core’s transient energy capacity. Incremental improvements can likely enhance TREAT’s capability into BWR-relevant missions; briefer PWR pulse shapes can only be achieved with an advanced clipping system. Helium-3 ( 3 He) was found to offer the greatest benefits for clipping design and overall performance. A unique concept showed great promise for enabling a 3 He-based system with a reasonable cost; this design concept will likely become the focal point of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Energy spectra of finite temperature superfluid helium-4 turbulence

A mesoscopic model of finite temperature superfluid helium-4 based on coupled Langevin-Navier-Stokes dynamics is proposed. Drawing upon scaling arguments and available numerical results, a numerical method for designing well resolved, mesoscopic calculations of finite temperature superfluid turbulence is developed. The application of model and numerical method to the problem of fully developed turbulence decay in helium II, indicates that the spectral structure of normal-fluid and superfluid turbulence is significantly more complex than that of turbulence in simple-fluids. Analysis based on a forced flow of helium-4 at 1.3 K, where viscous dissipation in the normal-fluid is compensated by the Lundgren force, indicate three scaling regimes in the normal-fluid, that include the inertial, low wavenumber, Kolmogorov k{sup −5/3} regime, a sub-turbulence, low Reynolds number, fluctuating k{sup −2.2} regime, and an intermediate, viscous k{sup −6} range that connects the two. The k{sup −2.2} regime is due to normal-fluid forcing by superfluid vortices at high wavenumbers. There are also three scaling regimes in the superfluid, that include a k{sup −3} range that corresponds to the growth of superfluid vortex instabilities due to mutual-friction action, and an adjacent, low wavenumber, k{sup −5/3} regime that emerges during the termination of this growth, as superfluid vortices agglomerate between intense normal-fluid vorticity regions, and weakly polarized bundles are formed. There is also evidence of a high wavenumber k{sup −1} range that corresponds to the probing of individual-vortex velocity fields. The Kelvin waves cascade (the main dynamical effect in zero temperature superfluids) appears to be damped at the intervortex space scale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

ARC3 Activation by PARC6 Promotes FtsZ-Ring Remodeling at the Chloroplast Division Site

Chloroplast division is initiated by assembly of the stromal Z ring, composed of cytoskeletal Filamenting temperature-sensitive Z (FtsZ) proteins. Midplastid Z-ring positioning is governed by the chloroplast Min (Minicell) system, which inhibits Z-ring assembly everywhere except the division site. The central Min-system player is the FtsZ-assembly inhibitor ACCUMULATION AND REPLICATION OF CHLOROPLASTS3 (ARC3). Here, we report Arabidopsis (Arabidopsis thaliana) chloroplasts contain two pools of ARC3: one distributed throughout the stroma, which presumably fully inhibits Z-ring assembly at nondivision sites, and the other localized to a midplastid ring-like structure. We show that ARC3 is recruited to the middle of the plastid by the inner envelope membrane protein PARALOG OF ARC6 (PARC6). ARC3 bears a C-terminal Membrane Occupation and Recognition Nexus (MORN) domain; previous yeast two-hybrid experiments with full-length and MORN-truncated ARC3 showed the MORN domain mediates ARC3-PARC6 interaction but prevents ARC3-FtsZ interaction. Using yeast three-hybrid experiments, we demonstrate that the MORN-dependent ARC3-PARC6 interaction enables full-length ARC3 to bind FtsZ. The resulting PARC6/ARC3/FtsZ complex enhances the dynamics of Z rings reconstituted in a heterologous system. In conclusion, our findings lead to a model whereby activation of midplastid-localized ARC3 by PARC6 facilitates Z-ring remodeling during chloroplast division by promoting Z-ring dynamics and reveal a novel function for MORN domains in regulating protein–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

OPTIMIZATION OPTIONS FOR NARROWING TRANSIENT TESTING PULSE WIDTHS NECESSARY TO ENHANCE LWR RIA SIMULATIONS IN THE TREAT FACILITY

The Transient Reactor Test (TREAT) Facility provided thousands of transient irradiations and plays a crucial role in nuclear-heated safety research. The facility’s flexible design and multi-mission nature saw historic experiments for numerous reactor fuels and transient types, but was never specifically adapted to address very-brief pulse transients akin to postulated Light Water Reactor (LWR) Reactivity Initiated Accidents (RIA). Since the behaviors of fuel under these conditions depends strongly on energy input duration and resulting cladding time/temperature response under pellet cladding mechanical interactions, this three-year project was conceived to investigate new pulse-narrowing capabilities. Kinetic models showed incremental improvements for minor facility enhancements including increased reactivity step insertions (to initiate the power pulse) and slightly-increased transient rod drive speed for pulse termination (“clipping”). Replacing peak fuel assemblies, repositioning non-transient control rods to hold down the “hot side” of the core, and balancing against required excess reactivity needs, the limiting fuel assembly power can be reduced by ~20 %. This is a remarkable discovery of latent capability in TREAT, not only in enabling the subject capabilities for reduced pulse widths, but also significantly “uprating” the core’s transient energy capacity. Incremental improvements can likely enhance TREAT’s capability into BWR-relevant missions; briefer PWR pulse shapes can only be achieved with an advanced clipping system. Helium 3 was found to offer the greatest benefits for clipping design and overall performance. A unique concept showed great promise for enabling a 3He-based system with a reasonable cost; this design concept will likely become the focal point of future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Structure and Function of the N-Terminal Domain of the Vesicular Stomatitis Virus RNA Polymerase

Viruses have various mechanisms to duplicate their genomes and produce virus-specific mRNAs. Negative-strand RNA viruses encode their own polymerases to perform each of these processes. For the nonsegmented negative-strand RNA viruses, the polymerase is comprised of the large polymerase subunit (L) and the phosphoprotein (P). L proteins from members of the Rhabdoviridae, Paramyxoviridae, and Filoviridae share sequence and predicted secondary structure homology. Here, we present the structure of the N-terminal domain (conserved region I) of the L protein from a rhabdovirus, vesicular stomatitis virus, at 1.8-Å resolution. The strictly and strongly conserved residues in this domain cluster in a single area of the protein. Serial mutation of these residues shows that many of the amino acids are essential for viral transcription but not for mRNA capping. Three-dimensional alignments show that this domain shares structural homology with polymerases from other viral families, including segmented negative-strand RNA and double-stranded RNA (dsRNA) viruses. Negative-strand RNA viruses include a diverse set of viral families that infect animals and plants, causing serious illness and economic impact. Furthermore, the members of this group of viruses share a set of functionally conserved proteins that are essential to their replication cycle. Among this set of proteins is the viral polymerase, which performs a unique set of reactions to produce genome- and subgenome-length RNA transcripts. In this article, we study the polymerase of vesicular stomatitis virus, a member of the rhabdoviruses, which has served in the past as a model to study negative-strand RNA virus replication. We have identified a site in the N-terminal domain of the polymerase that is essential to viral transcription and that shares sequence homology with members of the paramyxoviruses and the filoviruses. Newly identified sites such as that described here could prove to be useful targets in the design of new therapeutics against negative-strand RNA viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Li-Ion Localization and Energetics as a Function of Anode Structure

Here in this work, we study the effect of carbon composite anode structure on the localization and energetics of Li-ions. A computational molecular dynamics study is combined with experimental results from neutron scattering experiments to understand the effect of composite density, crystallite size, volume fraction of crystalline carbon, and ion loading on the nature of ion storage in novel, lignin-derived composite materials. In a recent work, we demonstrated that these carbon composites display a fundamentally different mechanism for Li-ion storage than traditional graphitic anodes. The edges of the crystalline and amorphous fragments of aromatic carbon that exist in these composites are terminated by hydrogen atoms, which play a crucial role in adsorption. In this work, we demonstrate how differences in composite structure due to changes in the processing conditions alter the type and extent of the interface between the amorphous and crystalline domains, thus impacting the nature of Li-ion storage. The effects of structural properties are evaluated using a suite of pair distribution functions as well as an original technique to extract archetypal structures, in the form of three-dimensional atomic density distributions, from highly disordered systems. The energetics of Li-ion binding are understood by relating changes in the energy and charge distributions to changes in structural properties. The distribution of Li-ion energies reveals that some structures lead to greater chemisorption, while others have greater physisorption. Carbon composites with a high volume fraction of small crystallites demonstrate the highest ion storage capacity because of the high interfacial area between the crystalline and amorphous domains. Finally, at these interfaces, stable H atoms, terminating the graphitic crystallites, provide favorable sites for reversible Li adsorption.

25 ENERGY STORAGE↗
DOE OSTI2024

Assembling Vertical Block Copolymer Nanopores via Solvent Vapor Annealing on Homopolymer-Functionalized Substrates

Utilizing the self-assembly of block copolymers with large Flory–Huggins interaction parameters (χ) for nanofabrication is a formidable challenge due to the attendant large surface energy differences between the blocks. This work reports a robust protocol for the fabrication of thin films with highly ordered cylindrical nanopore arrays via the self-assembly of an asymmetric poly(styrene-block-4-vinylpyridine) (PS-b-P4VP) diblock copolymer blended with a P4VP homopolymer. The desired vertical domain orientation is achieved at the air–polymer interface by controlled solvent vapor annealing (SVA) using acetone, a solvent with weak selectivity for PS over P4VP, and at the substrate interface by functionalization using a hydroxy-terminated poly(2-vinylpyridine) (P2VP-OH) homopolymer brush. In contrast, the vertical cylinder orientation is unstable during acetone SVA on substrates functionalized using hydroxy-terminated poly(methyl methacrylate) (PMMA-OH). Although PMMA exhibits more balanced interfacial energies between PS and P4VP than P2VP in the dry state, it is also swollen more selectively by acetone. We hypothesize that the nearly balanced solvent swelling of the three polymers (P2VP, P4VP, and PS) stabilizes the vertical cylinder orientation, while unbalanced swelling (PMMA > P4VP and PS) does not. Here we further characterize pore formation by addition of a P4VP homopolymer and its postassembly extraction using ethanol, revealing a narrow window of pore size tunability. Notably, minimal differences in nanopore morphologies are observed for P4VP volume fractions as high as 0.1, regardless of the P4VP molar mass. However, further increasing the P4VP volume fraction results in domain reorientation or macrophase separation when its molar mass is less than or greater than the P4VP block molar mass, respectively. Using a P4VP homopolymer that is nearly equal in length to the P4VP block enables the fabrication of well-ordered arrays of vertical, through-film nanopores with high aspect ratios (>10), small periods (<23 nm), and diameters less than 10 nm.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Mechanism of tethered agonist-mediated signaling by polycystin-1

Mutations of polycystin-1 (PC1) are the major cause (85% of cases) of autosomal dominant polycystic kidney disease (ADPKD), which is the fourth leading cause of kidney failure. PC1 is thought to function as an atypical G protein-coupled receptor, yet the mechanism by which PC1 regulates G-protein signaling remains poorly understood. A significant portion of ADPKD mutations of PC1 encode a protein with defects in maturation or reduced function that may be amenable to functional rescue. In this work, we have combined complementary biochemical and cellular assay experiments and accelerated molecular simulations, which revealed an allosteric transduction pathway in activation of the PC1 C-terminal fragment. Our findings will facilitate future rational drug design efforts targeting the PC1 signaling function. Polycystin-1 (PC1) is an important unusual G protein-coupled receptor (GPCR) with 11 transmembrane domains, and its mutations account for 85% of cases of autosomal dominant polycystic kidney disease (ADPKD). PC1 shares multiple characteristics with Adhesion GPCRs. These include a GPCR proteolysis site that autocatalytically divides these proteins into extracellular, N-terminal, and membrane-embedded, C-terminal fragments (CTF), and a tethered agonist (TA) within the N-terminal stalk of the CTF that is suggested to activate signaling. However, the mechanism by which a TA can activate PC1 is not known. Here, we have combined functional cellular signaling experiments of PC1 CTF expression constructs encoding wild type, stalkless, and three different ADPKD stalk variants with all-atom Gaussian accelerated molecular dynamics (GaMD) simulations to investigate TA-mediated signaling activation. Correlations of residue motions and free-energy profiles calculated from the GaMD simulations correlated with the differential signaling abilities of wild type and stalk variants of PC1 CTF. They suggested an allosteric mechanism involving residue interactions connecting the stalk, Tetragonal Opening for Polycystins (TOP) domain, and putative pore loop in TA-mediated activation of PC1 CTF. Key interacting residues such as N3074–S3585 and R3848–E4078 predicted from the GaMD simulations were validated by mutagenesis experiments. Together, these complementary analyses have provided insights into a TA-mediated activation mechanism of PC1 CTF signaling, which will be important for future rational drug design targeting PC1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Boundary conditions for the solution of the three-dimensional Poisson equation in open metallic enclosures

Numerical solution of the Poisson equation in metallic enclosures, open at one or more ends, is important in many practical situations, such as high power microwave or photo-cathode devices. It requires imposition of a suitable boundary condition at the open end. In this paper, methods for solving the Poisson equation are investigated for various charge densities and aspect ratios of the open ends. It is found that a mixture of second order and third order local asymptotic boundary conditions is best suited for large aspect ratios, while a proposed non-local matching method, based on the solution of the Laplace equation, scores well when the aspect ratio is near unity for all charge density variations, including ones where the centre of charge is close to an open end or the charge density is non-localized. The two methods complement each other and can be used in electrostatic calculations where the computational domain needs to be terminated at the open boundaries of the metallic enclosure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Structure of the ATP Synthase Catalytic Complex (F1) from Escherichia coli in an Autoinhibited conformation

ATP synthase is a membrane-bound rotary motor enzyme that is critical for cellular energy metabolism in all kingdoms of life. Despite conservation of its basic structure and function, autoinhibition by one of its rotary stalk subunits occurs in bacteria and chloroplasts but not in mitochondria. The crystal structure of the ATP synthase catalytic complex (F{sub 1}) from Escherichia coli described here reveals the structural basis for this inhibition. The C-terminal domain of subunit {var_epsilon} adopts a heretofore unknown, highly extended conformation that inserts deeply into the central cavity of the enzyme and engages both rotor and stator subunits in extensive contacts that are incompatible with functional rotation. As a result, the three catalytic subunits are stabilized in a set of conformations and rotational positions distinct from previous F{sub 1} structures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

KILOPARSEC-SCALE JETS IN THREE RADIO-LOUD NARROW-LINE SEYFERT 1 GALAXIES

We have discovered kiloparsec-scale extended radio emission in three narrow-line Seyfert 1 galaxies (NLS1s) in sub-arcsecond resolution 9 GHz images from the Karl G. Jansky Very Large Array. We find all sources show two-sided, mildly core-dominated jet structures with diffuse lobes dominated by termination hotspots. These span 20–70 kpc with morphologies reminiscent of FR II radio galaxies, while the extended radio luminosities are intermediate between FR I and FR II sources. In two cases the structure is linear, while a 45° bend is apparent in the third. Very Long Baseline Array images at 7.6 GHz reveal parsec-scale jet structures, in two cases with extended structure aligned with the inner regions of the kiloparsec-scale jets. Based on this alignment, the ratio of the radio core–luminosity to the optical luminosity, the jet/counter-jet intensity and extension length ratios, and moderate core brightness temperatures (≲10{sup 10} K), we conclude these jets are mildly relativistic (β≲0.3, δ∼1−1.5) and aligned at moderately small angles to the line of sight (10–15°). The derived kinematic ages of ∼10{sup 6}–10{sup 7} yr are much younger than radio galaxies but comparable to other NLS1s. Our results increase the number of radio-loud NLS1s with known kiloparsec-scale extensions from 7 to 10 and suggest that such extended emission may be common, at least among the brightest of these sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Compliant and stretchable thermoelectric coils for energy harvesting in miniature flexible devices

With accelerating trends in miniaturization of semiconductor devices, techniques for energy harvesting become increasingly important, especially in wearable technologies and sensors for the internet of things. Although thermoelectric systems have many attractive attributes in this context, maintaining large temperature differences across the device terminals and achieving low–thermal impedance interfaces to the surrounding environment become increasingly difficult to achieve as the characteristic dimensions decrease. Here, we propose and demonstrate an architectural solution to this problem, where thin-film active materials integrate into compliant, open three-dimensional (3D) forms. This approach not only enables efficient thermal impedance matching but also multiplies the heat flow through the harvester, thereby increasing the efficiencies for power conversion. Interconnected arrays of 3D thermoelectric coils built using microscale ribbons of monocrystalline silicon as the active material demonstrate these concepts. Quantitative measurements and simulations establish the basic operating principles and the key design features. The results suggest a scalable strategy for deploying hard thermoelectric thin-film materials in harvesters that can integrate effectively with soft materials systems, including those of the human body.

42 ENGINEERING↗
DOE OSTI2012

Broad Distribution of TPI-GAPDH Fusion Proteins among Eukaryotes: Evidence for Glycolytic Reactions in the Mitochondrion?

Glycolysis is a central metabolic pathway in eukaryotic and prokaryotic cells. In eukaryotes, the textbook view is that glycolysis occurs in the cytosol. However, fusion proteins comprised of two glycolytic enzymes, triosephosphate isomerase (TPI) and glyceraldehyde-3-phosphate dehydrogenase (GAPDH), were found in members of the stramenopiles (diatoms and oomycetes) and shown to possess amino-terminal mitochondrial targeting signals. Here we show that mitochondrial TPIGAPDH fusion protein genes are widely spread across the known diversity of stramenopiles, including non-photosynthetic species (Bicosoeca sp. and Blastocystis hominis). We also show that TPI-GAPDH fusion genes exist in three cercozoan taxa (Paulinella chromatophora, Thaumatomastix sp. and Mataza hastifera) and an apusozoan protist, Thecamonas trahens. Interestingly, subcellular localization predictions for other glycolytic enzymes in stramenopiles and a cercozoan show that a significant fraction of the glycolytic enzymes in these species have mitochondrial-targeted isoforms. These results suggest that part of the glycolytic pathway occurs inside mitochondria in these organisms, broadening our knowledge of the diversity of mitochondrial metabolism of protists.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Idealized Simulations of a Squall Line from the MC3E Field Campaign Applying Three Bin Microphysics Schemes: Dynamic and Thermodynamic Structure

The squall line event on May 20, 2011, during the Midlatitude Continental Convective Clouds (MC3E) field campaign has been simulated by three bin (spectral) microphysics schemes coupled into the Weather Research and Forecasting (WRF) model. Semi-idealized three-dimensional simulations driven by temperature and moisture profiles acquired by a radiosonde released in the pre-convection environment at 1200 UTC in Morris, Oklahoma show that each scheme produced a squall line with features broadly consistent with the observed storm characteristics. However, substantial differences in the details of the simulated dynamic and thermodynamic structure are evident. These differences are attributed to different algorithms and numerical representations of microphysical processes, assumptions of the hydrometeor processes and properties, especially ice particle mass, density, and terminal velocity relationships with size, and the resulting interactions between the microphysics, cold pool, and dynamics. This study shows that different bin microphysics schemes, designed to be conceptually more realistic and thus arguably more accurate than bulk microphysics schemes, still simulate a wide spread of microphysical, thermodynamic, and dynamic characteristics of a squall line, qualitatively similar to the spread of squall line characteristics using various bulk schemes. Future work may focus on improving the representation of ice particle properties in bin schemes to reduce this uncertainty and using the similar assumptions for all schemes to isolate the impact of physics from numerics.

Xue, Lulin↗
DOE OSTI2011

The binary tin-rich lanthanum stannides La{sub 2}Sn{sub 5} and La{sub 3}Sn{sub 7}-A structural and bond theoretical study

The three tin-rich lanthanum stannides LaSn{sub 3}, La{sub 2}Sn{sub 5} and La{sub 3}Sn{sub 7}, which were known only from indexed powder diagrams, have been synthesized from melts of the elements by slow cooling of sealed sample tubes or arc melting and quenching. Their crystal structures were refined from X-ray powder diffractometer data using the Rietveld method. LaSn{sub 3} (cubic, space group Pm3-bar m, a=477.77(1) pm, Z=1, R{sub F}{sup 2}=0.044) crystallizes with the common Cu{sub 3}Au structure type, which can be described either as an ordered close packing or as a network of [Sn{sub 6}] octahedra (closo clusters) connected via common vertices. The structures of La{sub 2}Sn{sub 5} (Ce{sub 2}Sn{sub 5} structure type, orthorhombic, space group Cmmm, a=463.85(3), b=3581.3(3), c=469.83(4) pm, Z=4, R{sub F}{sup 2}=0.075) and La{sub 3}Sn{sub 7} (Gd{sub 3}Sn{sub 7} structure type, orthorhombic, space group Cmmm, a=457.83(4), b=2628.40(2), c=467.99(4) pm, Z=2, R{sub F}{sup 2}=0.068), which retain some similarities to ordered close packings as well, show 2D blocks of corner-sharing [Sn{sub 6}] octahedra terminated by [Sn{sub 5}] square pyramids (nido clusters). In between these layers, isolated Sn zigzag chains similar to those observed in LaSn (CrB structure type) are interspersed. A simple v.e. count after Zintl and Wade/Jemmis for the polyanionic Sn building blocks resulting from these structure descriptions fits the observed v.e. numbers of the three compounds almost exactly. It is also possible to explain the minima of the tDOS close to E{sub F}, which have been calculated within the framework of the FP-LAPW DFT approach. However, the simple assumption of an exclusively Sn-p bonded polyanion would neglect the large Sn-La bonding contributions and the reduced amount of electron transfer from La to Sn when compared to related alkaline earth stannides. - Graphical Abstract: La{sub 2}Sn{sub 5} and La{sub 3}Sn{sub 7}, stacking variants of LaSn{sub 3} (Cu{sub 3}Au type, closo clusters) and LaSn (CrB type, zig-zag chains) Highlights: > Preparation of binary La stannides LaSn{sub 3}, La{sub 2}Sn{sub 5} and La{sub 3}Sn{sub 7}. > La{sub 2}Sn{sub 5} and La{sub 3}Sn{sub 7} do not appear in published phase diagrams. > Full pattern Rietveld refinements of the crystal structures of all compounds. > Revised description of the structure types emphasizes polyanionic Sn framework. > Structural motifs rationalized through DFT calculations and Zintl and Wade rules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Single-particle and collective structures in {sup 55}Cr and {sup 55}V

Excited states in {sup 55}V and {sup 55}Cr have been populated via pn and 2n evaporation channels, respectively, following the fusion of a {sup 48}Ca beam at 172 MeV with a {sup 9}Be target. Level schemes have been deduced for the two nuclides to excitation energies of 7467 ({sup 55}V) and 12226 keV ({sup 55}Cr), with spins of 27/2{sup +} and 33/2{sup +}, respectively. Negative-parity states are compared with shell-model calculations using three different effective interactions in the full fp model space. Negative-parity levels of {sup 55}Cr are explained in terms of single-particle fp-shell configurations outside N=28 and N=32 cores. Positive-parity states in both isotopes show evidence for the involvement of neutron g{sub 9/2} configurations. In the case of {sup 55}Cr, a quasirotational structure based on the 1/2{sup +}[440] Nilsson orbital is observed up to the terminating state. In {sup 55}V, positive-parity states do not exhibit well-developed collective features, and the observation of octupole decays is an indication of their importance in transitions from neutron g{sub 9/2} configurations to the fp shell. Experimental results are compared with the predictions of a traditional shell model, the projected shell model, and total-Routhian-surface calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Structural and Functional Studies Indicate That the EPEC Effector, EspG, Directly Binds p21-Activated Kinase

Bacterial pathogens secrete effectors into their hosts that subvert host defenses and redirect host processes. EspG is a type three secretion effector with a disputed function that is found in enteropathogenic Escherichia coli. Here we show that EspG is structurally similar to VirA, a Shigella virulence factor; EspG has a large, conserved pocket on its surface; EspG binds directly to the amino-terminal inhibitory domain of human p21-activated kinase (PAK); and mutations to conserved residues in the surface pocket disrupt the interaction with PAK.

59 BASIC BIOLOGICAL SCIENCES↗