National Library of Energy BETA

Sample records for nty syc amore

  1. Antonella Amore | Bioenergy | NREL

    U.S. Department of Energy (DOE) all webpages (Extended Search)

    Antonella Amore Postdoctoral Researcher | 303-275-4399 Research Interests Second generation bioethanol production Lignocellulose conversion into high-added-value products Development and study of new ligninases, cellulases, and hemicellulases, from both fungi and bacteria Recombinant heterologous expression of wild-type and mutant (random mutants/site-directed mutants) (hemi)cellulolytic enzymes Study of the structure-function relationships in (hemi)cellulolytic enzymes

  2. U.S. Department of Energy and NTI Announce Key Nonproliferation Project

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    with Kazakhstan | Department of Energy NTI Announce Key Nonproliferation Project with Kazakhstan U.S. Department of Energy and NTI Announce Key Nonproliferation Project with Kazakhstan September 29, 2006 - 9:01am Addthis Agreement Reached To Downblend HEU and Convert Reactor WASHINGTON, D.C. - The U.S. Department of Energy and the Nuclear Threat Initiative (NTI) today announced that they have reached an important agreement-in-principle with the Government of Kazakhstan to move forward with

  3. Context-dependent protein folding of a virulence peptide in the bacterial and host environments: structure of an SycHYopH chaperoneeffector complex

    SciTech Connect (OSTI)

    Vujanac, Milos; Stebbins, C. Erec, E-mail: [The Rockefeller University, New York, NY 10065 (United States)


    The structure of a SycHYopH chaperoneeffector complex from Yersinia reveals the bacterial state of a protein that adopts different folds in the host and pathogen environments. Yersinia pestis injects numerous bacterial proteins into host cells through an organic nanomachine called the type 3 secretion system. One such substrate is the tyrosine phosphatase YopH, which requires an interaction with a cognate chaperone in order to be effectively injected. Here, the first crystal structure of a SycHYopH complex is reported, determined to 1.9 resolution. The structure reveals the presence of (i) a nonglobular polypeptide in YopH, (ii) a so-called ?-motif in YopH and (iii) a conserved hydrophobic patch in SycH that recognizes the ?-motif. Biochemical studies establish that the ?-motif is critical to the stability of this complex. Finally, since previous work has shown that the N-terminal portion of YopH adopts a globular fold that is functional in the host cell, aspects of how this polypeptide adopts radically different folds in the host and in the bacterial environments are analysed.

  4. Development of Adaptive Model Refinement (AMoR) for Multiphysics and Multifidelity Problems

    SciTech Connect (OSTI)

    Turinsky, Paul


    This project investigated the development and utilization of Adaptive Model Refinement (AMoR) for nuclear systems simulation applications. AMoR refers to utilization of several models of physical phenomena which differ in prediction fidelity. If the highest fidelity model is judged to always provide or exceeded the desired fidelity, than if one can determine the difference in a Quantity of Interest (QoI) between the highest fidelity model and lower fidelity models, one could utilize the fidelity model that would just provide the magnitude of the QoI desired. Assuming lower fidelity models require less computational resources, in this manner computational efficiency can be realized provided the QoI value can be accurately and efficiently evaluated. This work utilized Generalized Perturbation Theory (GPT) to evaluate the QoI, by convoluting the GPT solution with the residual of the highest fidelity model determined using the solution from lower fidelity models. Specifically, a reactor core neutronics problem and thermal-hydraulics problem were studied to develop and utilize AMoR. The highest fidelity neutronics model was based upon the 3D space-time, two-group, nodal diffusion equations as solved in the NESTLE computer code. Added to the NESTLE code was the ability to determine the time-dependent GPT neutron flux. The lower fidelity neutronics model was based upon the point kinetics equations along with utilization of a prolongation operator to determine the 3D space-time, two-group flux. The highest fidelity thermal-hydraulics model was based upon the space-time equations governing fluid flow in a closed channel around a heat generating fuel rod. The Homogenous Equilibrium Mixture (HEM) model was used for the fluid and Finite Difference Method was applied to both the coolant and fuel pin energy conservation equations. The lower fidelity thermal-hydraulic model was based upon the same equations as used for the highest fidelity model but now with coarse spatial

  5. AMoRE: Collaboration for searches for the neutrinoless double-beta decay of the isotope of {sup 100}Mo with the aid of {sup 40}Ca{sup 100}MoO{sub 4} as a cryogenic scintillation detector

    SciTech Connect (OSTI)

    Khanbekov, N. D., E-mail: [Institute of Theoretical and Experimental Physics (Russian Federation)


    The AMoRE (Advanced Mo based Rare process Experiment) Collaboration is planning to employ {sup 40}Ca{sup 100}MoO{sub 4} single crystals as a cryogenic Scintillation detector for studying the neutrinoless double-beta decay of the isotope {sup 100}Mo. A simultaneous readout of phonon and scintillation signals is performed in order to suppress the intrinsic background. The planned sensitivity of the experiment that would employ 100 kg of {sup 40}Ca{sup 100}MoO{sub 4} over five years of data accumulation would be T{sub 1/2}{sup 0{nu}} = 3 Multiplication-Sign 10{sup 26} yr, which corresponds to values of the effective Majorana neutrino mass in the range of Left-Pointing-Angle-Bracket m{sub {nu}} Right-Pointing-Angle-Bracket {approx} 0.02-0.06 eV.

  6. U.S. Department of Energy and NTI Announce Key Nonproliferation... (indexed) [DOE]

    Energy Samuel W. Bodman. "Our cooperative efforts support the Bush Administration's Global Initiative to Combat Nuclear Terrorism, recently announced by Presidents Bush and Putin." ...

  7. Center for Nanophase Materials Sciences (CNMS) - Nanomaterials...

    U.S. Department of Energy (DOE) all webpages (Extended Search)

    THEORY INSTITUTE (NTI): THEORY, MODELING & SIMULATION CAPABILITIES NTI Computational Cluster The NTI maintains a 12 teraflop Beowulf cluster in support of the capacity-level...

  8. State-of-the-Art of Social Media Analytics Research

    SciTech Connect (OSTI)

    Gastelum, Zoe N.; Whattam, Kevin M.


    Overview of current state-of-the-art of social media for NTI Working Group III: Societal Verification

  9. Seychelles: Energy Resources | Open Energy Information

    Open Energy Information (Open El) [EERE & EIA]

    Country Profile Name Seychelles Population 84,000 GDP 2,760,000,000 Energy Consumption 0.01 Quadrillion Btu 2-letter ISO code SC 3-letter ISO code SYC Numeric ISO...

  10. Michael A. McGuire* and Orlando ...

    Office of Scientific and Technical Information (OSTI)

    ... process we could produce either amor- phous, magnetically soft material or ... mag- netic field on the microstructural evolution of the amor- phous precursor material. ...

  11. Preliminary Agenda

    U.S. Department of Energy (DOE) all webpages (Extended Search)

    Research (NRL): Mike Simpson Theory, Modeling, Simulation (NTI): Peter Cummings 12:10 pm Buffet Lunch (selection of box lunches) Pollard Lobby 12.25 pm Bring your...


    Office of Legacy Management (LM)

    E. Shinpaugb, B. A. Bervea, and . D. Cottrell NTI(LEAR A.ID @EIICAL YAIIIE PROGRAIG ... Kelly's Conntry Store 3121 Graad fslaad Blvd. ltobil Scrvlcc Station 1685 Graad fsland ...

  13. Stellar Evolution/Supernova Research Data Archives from the SciDAC...

    Office of Scientific and Technical Information (OSTI)

    and ground based supernova searches; 4) core collapse supernovae; 5) gamma-ray bursts; ... codes to study Type 1Amore and core-collapse supernovae. (Taken from http:...

  14. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    a secondary interaction region and used for a second, independent experiment operating in series. The beam profile of this refocused beam was characterized for amore particular...

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... extends using malonyl-Coenzyme A to produce pyrones, resorcinols, and resorcylic acids. ... that allows accomodation of long-chain fatty acid esters and amore reorientation of ...

  16. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... calculations, the ratemore constant of the electron-transfer reaction was calculated. ... In particular, for the 1 nmslit, ion diffusivity increased by amore factor of 4 ...


    Office of Scientific and Technical Information (OSTI)

    In general, doses for many radionuclides are lower using version 3 but doses for amore few key radionuclides would be higher. less Authors: Rhoads, Kathleen ; Snyder, Sandra ...

  18. Stellar Evolution/Supernova Research Data Archives from the SciDAC...

    Office of Scientific and Technical Information (OSTI)

    The team has developed and used supernovae simulation codes to study Type 1Amore and core-collapse supernovae. (Taken from http:www.scidac.govphysicsgrb.html) The ...

  19. Surgically Implanted JSATS Micro-Acoustic Transmitters Effects on Juvenile Chinook Salmon and Steelhead Tag Expulsion and Survival, 2010

    SciTech Connect (OSTI)

    Woodley, Christa M.; Carpenter, Scott M.; Carter, Kathleen M.; Wagner, Katie A.; Royer, Ida M.; Knox, Kasey M.; Kim, Jin A.; Gay, Marybeth E.; Weiland, Mark A.; Brown, Richard S.


    The purpose of this study was to evaluate survival model assumptions associated with a concurrent study - Acoustic Telemetry Evaluation of Dam Passage Survival and Associated Metrics at John Day, The Dalles, and Bonneville Dams, 2010 by Thomas Carlson and others in 2010 - in which the Juvenile Salmonid Acoustic Telemetry System (JSATS) was used to estimate the survival of yearling and subyearling Chinook salmon (Oncorhynchus tshawytscha) and steelhead (O. mykiss) migrating through the Federal Columbia River Power System (FCRPS). The micro-acoustic transmitter used in these studies is the smallest acoustic transmitter model to date (12 mm long x 5 mm wide x 4 mm high, and weighing 0.43 g in air). This study and the 2010 study by Carlson and others were conducted by researchers from the Pacific Northwest National Laboratory and the University of Washington for the U.S. Army Corps of Engineers, Portland District, to meet requirements set forth by the 2008 FCRPS Biological Opinion. In 2010, we compared survival, tag burden, and tag expulsion in five spring groups of yearling Chinook salmon (YCH) and steelhead (STH) and five summer groups of subyearling Chinook salmon (SYC) to evaluate survival model assumptions described in the concurrent study. Each tagging group consisted of approximately 120 fish/species, which were collected and implanted on a weekly basis, yielding approximately 600 fish total/species. YCH and STH were collected and implanted from late April to late May (5 weeks) and SYC were collected and implanted from mid-June to mid-July (5 weeks) at the John Day Dam Smolt Monitoring Facility. The fish were collected once a week, separated by species, and assigned to one of three treatment groups: (1) Control (no surgical treatment), (2) Sham (surgical implantation of only a passive integrated transponder [PIT] tag), and (3) Tagged (surgical implantation of JSATS micro-acoustic transmitter [AT] and PIT tags). The test fish were held for 30 days in indoor

  20. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... States) Weldon Spring Site Remedial Action Project, MO (United States) West Valley ... MycE is amore tetramer of a two-domain polypeptide, comprising a C-terminal catalytic ...

  1. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... of materials with microscopic heterogeneous microstructure (with a grain size between 10 nm and 10 m). In this study, the grain localization in amore 2D slice of a 20 ...

  2. Thermal Performance and Reliability Characterization of Bonded Interface Materials (BIMs): Preprint

    SciTech Connect (OSTI)

    DeVoto, D.; Paret, P.; Mihalic, M.; Narumanchi, S.; Bar-Cohen, A.; Matin, K.


    Thermal interface materials are an important enabler for low thermal resistance and reliable electronics packaging for a wide array of applications. There is a trend towards bonded interface materials (BIMs) because of their potential for low thermal resistivity (< 1 mm2K/W). However, BIMs induce thermomechanical stresses in the package and can be prone to failures and integrity risks. Deteriorated interfaces can result in high thermal resistance in the package and degradation and/or failure of the electronics. DARPA's Thermal Management Technologies program has addressed this challenge, supporting the development of mechanically-compliant, low resistivity nano-thermal interface (NTI) materials. In this work, we describe the testing procedure and report the results of NREL's thermal performance and reliability characterization of an initial sample of four different NTI-BIMs.


    SciTech Connect (OSTI)

    Kantor, E. M.; Gusakov, M. E.


    Recent observations of a sudden spin down of the magnetar 1E2259+586, occurring on a timescale not exceeding two weeks (an event that has been dubbed an {sup a}nti-glitch{sup )}, still has not received any interpretation in terms of the standard scenario of pulsar glitches. Motivated by this observation, here we present a toy model that allows for anti-glitches in neutron stars under certain conditions within the standard approach.

  4. Intensity modulated radiotherapy and 3D conformal radiotherapy for whole breast irradiation: a comparative dosimetric study and introduction of a novel qualitative index for plan evaluation, the normal tissue index

    SciTech Connect (OSTI)

    Yim, Jackie; Suttie, Clare; Bromley, Regina; Morgia, Marita; Lamoury, Gillian


    We report on a retrospective dosimetric study, comparing 3D conformal radiotherapy (3DCRT) and hybrid intensity modulated radiotherapy (hIMRT). We evaluated plans based on their planning target volume coverage, dose homogeneity, dose to organs at risk (OARs) and exposure of normal tissue to radiation. The Homogeneity Index (HI) was used to assess the dose homogeneity in the target region, and we describe a new index, the normal tissue index (NTI), to assess the dose in the normal tissue inside the tangent treatment portal. Plans were generated for 25 early-stage breast cancer patients, using a hIMRT technique. These were compared with the 3DCRT plans of the treatment previously received by the patients. Plan quality was evaluated using the HI, NTI and dose to OARs. The hIMRT technique was significantly more homogenous than the 3DCRT technique, while maintaining target coverage. The hIMRT technique was also superior at minimising the amount of tissue receiving D{sub 105%} and above (P < 0.0001). The ipsilateral lung and contralateral breast maximum were significantly lower in the hIMRT plans (P < 0.05 and P < 0.005), but the 3DCRT technique achieved a lower mean heart dose in left-sided breast cancer patients (P < 0.05). Hybrid intensity modulated radiotherapy plans achieved improved dose homogeneity compared to the 3DCRT plans and superior outcome with regard to dose to normal tissues. We propose that the addition of both HI and NTI in evaluating the quality of intensity modulated radiotherapy (IMRT) breast plans provides clinically relevant comparators which more accurately reflect the new paradigm of treatment goals and outcomes in the era of breast IMRT.


    Office of Legacy Management (LM)

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  6. Process for obtaining multiple sheet resistances for thin film hybrid microcircuit resistors

    DOE Patents [OSTI]

    Norwood, David P.


    A standard thin film circuit containing Ta.sub.2 N (100 ohms/square) resirs is fabricated by depositing on a dielectric substrate successive layers of Ta.sub.2 N, Ti and Pd, with a gold layer to provide conductors. The addition of a few simple photoprocessing steps to the standeard TFN manufacturing process enables the formation of Ta.sub.2 N+Ti (10 ohms/square) and Ta.sub.2 N+Ti+Pd (1 ohm/square) resistors in the same otherwise standard thin film circuit structure.

  7. 1.TIF

    U.S. Department of Energy (DOE) all webpages (Extended Search)


  8. Federal~Regulations, Titie.10 - Atomic Energy, Chapter 1; Part LOi- Control,

    Office of Legacy Management (LM)

    _. ., ATOMIC ENERGYCOMMISSION ' " ' Y>!. :' P&s&t td"ntiAtomic~Energy Act of 1951 and Section h0.21'of the Code of Federal~Regulations, Titie.10 - Atomic Energy, Chapter 1; Part LOi- Control, by;.the at$uic @ergy ,_. Conrmission,' wikhh the l+ts, o$ ,his, l*m~e.;o ' .. :, ,..: ,: .li ,..., .,:,:,. ,.- . . ..:.; .: r . . . Thli l&xns' e' is.kbject t&e provisiims of the &o&c &ergy Act' of.' 195k now dti.herbaft,er. lip effect 'and to all valid

  9. Cascadia Analysis | NISAC

    U.S. Department of Energy (DOE) all webpages (Extended Search)


  10. Carter Co. Harding Co. Perkins Co. Dunn Co. Dawson Co. Fallon Co.

    U.S. Energy Information Administration (EIA) (indexed site)


  11. Structured Multifrontal Sparse Solver

    Energy Science and Technology Software Center (OSTI)


    StruMF is an algebraic structured preconditioner for the interative solution of large sparse linear systems. The preconditioner corresponds to a multifrontal variant of sparse LU factorization in which some dense blocks of the factors are approximated with low-rank matrices. It is algebraic in that it only requires the linear system itself, and the approximation threshold that determines the accuracy of individual low-rank approximations. Favourable rank properties are obtained using a block partitioning which is amore » refinement of the partitioning induced by nested dissection ordering.« less

  12. Enron Documents

    Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)

    1999 rDEC- 15--B ]S-48 P. 02/21 December 14.1398 Vol. 5. No. SD tandard & Poors' kmRP'M ITILITIESl :- g PERS PECTVES | BH ~I UWhy Is ectric Restrturing Moving So Slowly in States? A the begi6s d 199S. Siamrd & PWfs iwpd between ne rulatory boj,. th Amore Ccaporior. ~3 b f^ rlWdiTr!- atalrtgenbardawmuldadptericemsam- Cmmwiion ACC. and Arizna's two maor OUs. 4 " -" = ' - 1*;n siit ionlt^ ddu teared clstt mrvwy. Leg AinaRt PbliSAniceCo. aod T-Tsn ,Eleaic Pori Co. .::* _.;is __ ..

  13. T-1 Test Program Ver. 6.0.1

    Energy Science and Technology Software Center (OSTI)


    The software allows for easy setup and testing of a variety of RF Electronic Sensor Platforms (ESPs). The software interprets RF messages from the ESP and displays the information in a graphical user interface. This program is used primarily for testing of the T-1 Electronic Sensor Platform. The software imports Electronic Tag Data files which are created from the Electronic Sensor Platform Programmer (ESPP). The software will automatically add sensors to its database when amore » RF message s received that the program recognizes. Any data that is generated can be stored to a file for later analysis.« less

  14. Secure Video Surveillance System Acquisition Software

    Energy Science and Technology Software Center (OSTI)


    The SVSS Acquisition Software collects and displays video images from two cameras through a VPN, and store the images onto a collection controller. The software is configured to allow a user to enter a time window to display up to 2 1/2, hours of video review. The software collects images from the cameras at a rate of 1 image per second and automatically deletes images older than 3 hours. The software code operates in amore » linux environment and can be run in a virtual machine on Windows XP. The Sandia software integrates the different COTS software together to build the video review system.« less

  15. MVC Plugin Lib

    Energy Science and Technology Software Center (OSTI)


    Provides a basic collection of utility plugins for use in the MVC Shell or MVC Framework environment. The MVC PluginLib is implemented in C# as a collection of.NET 2.0 frameworks that implement MVC Framework and MVC Shell compatible plugins. Three plugins are provided at this time, with more to be added over time: ApplicationInfoPlugin - provides basic information about the running application IronPythonPlugin - provides an IronPython based interactive shell environment ProgressBarPlugin - provides amore » basic progress bar implementation« less

  16. MCS Large Cluster Systems Software Toolkit

    Energy Science and Technology Software Center (OSTI)


    This package contains a number of systems utilities for managing a set of computers joined in a "cluster". The utilities assist a team of systems administrators in managing the cluster by automating routine tasks, centralizing information, and monitoring individual computers within the cluster. Included in the toolkit are scripts used to boot a computer from a floppy, a program to turn on and off the power to a system, and a system for using amore » database to organize cluster information.« less

  17. Holdup Measurement System 4 (HMS4)

    Energy Science and Technology Software Center (OSTI)


    Nuclear material holdup in equipment is a consequence of the normal processing of nuclear material. The environmental, safety, and health (S&H) concerns, as well as those of nuclear materials accountability and safeguards, create the increasing demand for measurements of the holdup. To meet this demand, facility operators will have to have higher quality results in a timelier manner. To achieve this many thousands of items will have to be measured in a facility on amore » routine basis. These measurements will probably be made by personnel without an expertise in nuclear measurements.« less

  18. MCS Systems Administration Toolkit

    Energy Science and Technology Software Center (OSTI)


    This package contains a number of systems administration utilities to assist a team of system administrators in managing a computer environment by automating routine tasks and centralizing information. Included are utilities to help install software on a network of computers and programs to make an image of a disk drive, to manage and distribute configuration files for a number of systems, and to run self-testss on systems, as well as an example of using amore » database to manage host information and various utilities.« less

  19. Robot Independent Programming Environment and Language

    Energy Science and Technology Software Center (OSTI)


    RIPE is an object-oriented approach to robot system architectures; it is a software environment which facilitates rapid design and implementation of complex robot systems for diverse applications. The robot work cell is modeled using software objects and supports model-based automated programming of robotic and machining devices, real-time sensor-based control, error handling, robust communications and graphical interfaces for robot system control. The objects include robots, sensors, end effectors, workpieces, NC machines and various other devices. Amore » set of generic classes is defined to represent these objects, and the interfaces to them become RIPL.« less

  20. Magnetic domain tuning and the emergence of bubble domains in the bilayer manganite La2–2xSr1+2xMn2O7(x=0.32)


    Jeong, Juyoung; Yang, Ilkyu; Yang, Jinho; Ayala-Valenzuela, Oscar E.; Wulferding, Dirk; Zhou, J. -S.; Goodenough, John B.; de Lozanne, Alex; Mitchell, J. F.; Leon, Neliza; et al


    We report a magnetic force microscopy study of the magnetic domain evolution in the layered manganite La2-2xSr1+2xMn2O7 (with x=0.32). This strongly correlated electron compound is known to exhibit a wide range of magnetic phases, including a recently uncovered biskyrmion phase. We observe a continuous transition from dendritic to stripelike domains, followed by the formation of magnetic bubbles due to a field- and temperature-dependent competition between in-plane and out-of-plane spin alignments. The magnetic bubble phase appears at comparable field and temperature ranges as the biskyrmion phase, suggesting a close relation between both phases. Based on our real-space images we construct amore »temperature-field phase diagram for this composition.« less

  1. Deformation twinning of a silver nanocrystal under high pressure. Supplementary materials


    Huang, X. J.; Yang, W. G.; Harder, R.; Sun, Y.; Lu, M.; Chu, Y. S.; Robinson, I. K.; Mao, H. K.


    Within a high-pressure environment, crystal deformation is controlled by complex processes such as dislocation motion, twinning, and phase transitions, which change materials’ microscopic morphology and alter their properties. Likewise, understanding a crystal’s response to external stress provides a unique opportunity for rational tailoring of its functionalities. It is very challenging to track the strain evolution and physical deformation from a single nanoscale crystal under high-pressure stress. Here, we report an in situ three-dimensional mapping of morphology and strain evolutions in a single-crystal silver nanocube within a high-pressure environment using the Bragg Coherent Diffractive Imaging (CDI) method. We also observed amore » continuous lattice distortion, followed by a deformation twining process at a constant pressure. The ability to visualize stress-introduced deformation of nanocrystals with high spatial resolution and prominent strain sensitivity provides an important route for interpreting and engineering novel properties of nanomaterials.« less

  2. Spatial Knowledge Capture Library

    Energy Science and Technology Software Center (OSTI)


    The Spatial Knowledge Capture Library is a set of algorithms to capture regularities in shapes and trajectories through space and time. We have applied Spatial Knowledge Capture to model the actions of human experts in spatial domains, such as an AWACS Weapons Director task simulation. The library constructs a model to predict the expert’s response to sets of changing cues, such as the movements and actions of adversaries on a battlefield, The library includes amore » highly configurable feature extraction functionality, which supports rapid experimentation to discover causative factors. We use k-medoid clustering to group similar episodes of behavior, and construct a Markov model of system state transitions induced by agents’ actions.« less

  3. Fragile structural transition in Mo3Sb7


    Yan, Jiaqiang -Q.; McGuire, Michael A; May, Andrew F; Parker, David S.; Mandrus, D. G.; Sales, Brian C.


    Mo3Sb7 single crystals lightly doped with Cr, Ru, or Te are studied in order to explore the interplay between superconductivity, magnetism, and the cubic-tetragonal structural transition. The structural transition at 53 K is extremely sensitive to Ru or Te substitution which introduces additional electrons, but robust against Cr substitution. We observed no sign of a structural transition in superconducting Mo2.91Ru0.09Sb7 and Mo3Sb6.975Te0.025. In contrast, 3 at.% Cr doping only slightly suppresses the structural transition to 48 K while leaving no trace of superconductivity above 1.8 K. Analysis of magnetic properties suggests that the interdimer interaction in Mo3Sb7 is near amore » critical value and essential for the structural transition. Futhermore, all dopants suppress the superconductivity of Mo3Sb7. The tetragonal structure is not necessary for superconductivity.« less

  4. Desalination Plant Optimization

    Energy Science and Technology Software Center (OSTI)


    MSF21 and VTE21 perform design and costing calculations for multistage flash evaporator (MSF) and multieffect vertical tube evaporator (VTE) desalination plants. An optimization capability is available, if desired. The MSF plant consists of a recovery section, reject section, brine heater, and associated buildings and equipment. Operating costs and direct and indirect capital costs for plant, buildings, site, and intakes are calculated. Computations are based on the first and last stages of each section and amore » typical middle recovery stage. As a result, the program runs rapidly but does not give stage by stage parameters. The VTE plant consists of vertical tube effects, multistage flash preheater, condenser, and brine heater and associated buildings and equipment. Design computations are done for each vertical tube effect, but preheater computations are based on the first and last stages and a typical middle stage.« less

  5. Computes Generalized Electromagnetic Interactions Between Structures

    Energy Science and Technology Software Center (OSTI)


    Eiger is primarily in integral equation code for both frequency-domain electromagnetics and electrostatics. There is also some finiate element capability. In the frequency-domain version there are different Green's functions in the code, 2D, 3D free space, symmetry-plane Green's functions, periodic Green's functions, and layered media Green's functions. There are thin slot models for coupling into cavities. There is a thin wire algorithm as well as junction basis functions for attachment of a wire to amore » conducting surface. The code is written in Fortran 90 using object oriented design. The code has the capability to run both in parallel and serial modes. The code is a suite consisting of pre-processor (Jungfrau), the physics code (EIGER), and post processor (Moench).« less

  6. Composition and Manufacturing Effects on Electrical Conductivity of Li/FeS 2 Thermal Battery Cathodes


    Reinholz, Emilee L.; Roberts, Scott A.; Apblett, Christopher A.; Lechman, Jeremy B.; Schunk, P. Randall


    The electrical conductivity is key to the performance of thermal battery cathodes. In this work we present the effects of manufacturing and processing conditions on the electrical conductivity of Li/FeS2 thermal battery cathodes. Finite element simulations were used to compute the conductivity of three-dimensional microcomputed tomography cathode microstructures and compare results to experimental impedance spectroscopy measurements. A regression analysis reveals a predictive relationship between composition, processing conditions, and electrical conductivity; a trend which is largely erased after thermally-induced deformation. Moreover, the trend applies to both experimental and simulation results, although is not as apparent in simulations. This research is amore » step toward a more fundamental understanding of the effects of processing and composition on thermal battery component microstructure, properties, and performance.« less

  7. Following the dynamics of matter with femtosecond precision using the X-ray streaking method


    David, C.; Karvinen, P.; Sikorski, M.; Song, S.; Vartiainen, I.; Milne, C. J.; Mozzanica, A.; Kayser, Y.; Diaz, A.; Mohacsi, I.; et al


    X-ray Free Electron Lasers (FELs) can produce extremely intense and very short pulses, down to below 10 femtoseconds (fs). Among the key applications are ultrafast time-resolved studies of dynamics of matter by observing responses to fast excitation pulses in a pump-probe manner. Detectors with sufficient time resolution for observing these processes are not available. Therefore, such experiments typically measure a sample's full dynamics by repeating multiple pump-probe cycles at different delay times. This conventional method assumes that the sample returns to an identical or very similar state after each cycle. Here we describe a novel approach that can provide amore » time trace of responses following a single excitation pulse, jitter-free, with fs timing precision. We demonstrate, in an X-ray diffraction experiment, how it can be applied to the investigation of ultrafast irreversible processes.« less

  8. Resonant excitation of coupled Rayleigh waves in a short and narrow fluid channel clad between two identical metal plates


    García-Chocano, Victor M.; López-Rios, Tomás; Krokhin, Arkadii; Sanchez-Dehesa, Jose


    Transmission of ultrasonic waves through a slit between two water immersed brass plates is studied for sub-wavelength plate thicknesses and slit apertures. Extraordinary high absorption is observed at discrete frequencies corresponding to resonant excitation of Rayleigh waves on the both sides of the channel. The coupling of the Rayleigh waves occurs through the fluid and the corresponding contribution to the dispersion has been theoretically derived and also experimentally confirmed. Symmetric and anti-symmetric modes are predicted but only the symmetric mode resonances have been observed. It follows from the dispersion equation that the coupled Rayleigh waves cannot be excited in amore » channel with apertures less than the critical one. The calculated critical aperture is in a good agreement with the measured acoustic spectra. These findings could be applied to design a broadband absorptive metamaterial.« less

  9. Quantum random number generation


    Ma, Xiongfeng; Yuan, Xiao; Cao, Zhu; Zhang, Zhen; Qi, Bing


    Here, quantum physics can be exploited to generate true random numbers, which play important roles in many applications, especially in cryptography. Genuine randomness from the measurement of a quantum system reveals the inherent nature of quantumness -- coherence, an important feature that differentiates quantum mechanics from classical physics. The generation of genuine randomness is generally considered impossible with only classical means. Based on the degree of trustworthiness on devices, quantum random number generators (QRNGs) can be grouped into three categories. The first category, practical QRNG, is built on fully trusted and calibrated devices and typically can generate randomness at amore » high speed by properly modeling the devices. The second category is self-testing QRNG, where verifiable randomness can be generated without trusting the actual implementation. The third category, semi-self-testing QRNG, is an intermediate category which provides a tradeoff between the trustworthiness on the device and the random number generation speed.« less

  10. An Exact Efficiency Formula for Holographic Heat Engines


    Johnson, Clifford


    Further consideration is given to the efficiency of a class of black hole heat engines that perform mechanical work via the pdV terms present in the First Law of extended gravitational thermodynamics. It is noted that, when the engine cycle is a rectangle with sides parallel to the (p,V) axes, the efficiency can be written simply in terms of the mass of the black hole evaluated at the corners. Since an arbitrary cycle can be approximated to any desired accuracy by a tiling of rectangles, a general geometrical algorithm for computing the efficiency of such a cycle follows. Finally, amore » simple generalization of the algorithm renders it applicable to broader classes of heat engine, even beyond the black hole context.« less

  11. Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds


    Kim, M. J.; Zoerb, M. C.; Campbell, N. R.; Zimmermann, K. J.; Blomquist, B. W.; Huebert, B. J.; Bertram, T. H.


    Benzene cluster cations were revisited as a sensitive and selective reagent ion for the chemical ionization of dimethyl sulfide (DMS) and a select group of volatile organic compounds (VOCs). Laboratory characterization was performed using both a new set of compounds (i.e. DMS, ?-caryophyllene) as well as previously studied VOCs (i.e., isoprene, ?-pinene). Using a field deployable chemical ionization time-of-flight mass spectrometer (CI-ToFMS), benzene cluster cations demonstrated high sensitivity (> 1 ncps ppt?1) to DMS, isoprene, and ?-pinene standards. Parallel measurements conducted using a chemical-ionization quadrupole mass spectrometer, with a weaker electric field, demonstrated that ion-molecule reactions likely proceed through amorecombination of ligand-switching and direct charge transfer mechanisms. Laboratory tests suggest that benzene cluster cations may be suitable for the selective ionization of sesquiterpenes, where minimal fragmentation (R2=0.80) over a wide range of sampling conditions.less

  12. A BDDC Algorithm with Deluxe Scaling for Three-Dimensional H (curl) Problems


    Dohrmann, Clark R.; Widlund, Olof B.


    In our paper, we present and analyze a BDDC algorithm for a class of elliptic problems in the three-dimensional H(curl) space. Compared with existing results, our condition number estimate requires fewer assumptions and also involves two fewer powers of log(H/h), making it consistent with optimal estimates for other elliptic problems. Here, H/his the maximum of Hi/hi over all subdomains, where Hi and hi are the diameter and the smallest element diameter for the subdomain Ωi. The analysis makes use of two recent developments. The first is our new approach to averaging across the subdomain interfaces, while the second is amore » new technical tool that allows arguments involving trace classes to be avoided. Furthermore, numerical examples are presented to confirm the theory and demonstrate the importance of the new averaging approach in certain cases.« less

  13. Nanoscale temperature mapping in operating microelectronic devices


    Mecklenburg, Matthew; Hubbard, William A.; White, E. R.; Dhall, Rohan; Cronin, Stephen B.; Aloni, Shaul; Regan, B. C.


    We report that modern microelectronic devices have nanoscale features that dissipate power nonuniformly, but fundamental physical limits frustrate efforts to detect the resulting temperature gradients. Contact thermometers disturb the temperature of a small system, while radiation thermometers struggle to beat the diffraction limit. Exploiting the same physics as Fahrenheit’s glass-bulb thermometer, we mapped the thermal expansion of Joule-heated, 80-nanometer-thick aluminum wires by precisely measuring changes in density. With a scanning transmission electron microscope (STEM) and electron energy loss spectroscopy (EELS), we quantified the local density via the energy of aluminum’s bulk plasmon. Rescaling density to temperature yields maps with amore » statistical precision of 3 kelvin/hertz₋1/2, an accuracy of 10%, and nanometer-scale resolution. Lastly, many common metals and semiconductors have sufficiently sharp plasmon resonances to serve as their own thermometers.« less

  14. Structure-Based Design of Functional Amyloid Materials


    Li, Dan; Jones, Eric M.; Sawaya, Michael R.; Furukawa, Hiroyasu; Luo, Fang; Ivanova, Magdalena; Sievers, Stuart A.; Wang, Wenyuan; Yaghi, Omar M.; Liu, Cong; et al


    We report that amyloid fibers, once exclusively associated with disease, are acquiring utility as a class of biological nanomaterials. We introduce a method that utilizes the atomic structures of amyloid peptides, to design materials with versatile applications. As a model application, we designed amyloid fibers capable of capturing carbon dioxide from flue gas, to address the global problem of excess anthropogenic carbon dioxide. By measuring dynamic separation of carbon dioxide from nitrogen, we show that fibers with designed amino acid sequences double the carbon dioxide binding capacity of the previously reported fiber formed by VQIVYK from Tau protein. In amore » second application, we designed fibers that facilitate retroviral gene transfer. Finally, by measuring lentiviral transduction, we show that designed fibers exceed the efficiency of polybrene, a commonly used enhancer of transduction. The same procedures can be adapted to the design of countless other amyloid materials with a variety of properties and uses.« less

  15. inet

    Energy Science and Technology Software Center (OSTI)


    INET's was developed in the 80's when the Internet was in it's infancy and various vendors were attempting to get into the ball game with half baked code that indicated a lack of understanding about basic IP standards in the area of IP and ICMP. Various test applications were written to test conformance to the early Internet RFC's especially ICMP. The INET program allows the user to exercise various minor internet services provided by amore » specified service host. See the DDN Protocol Handbook, Volume Two, Section 8 for a detailed description of various minor applications which one might attempt to exercise. The unix network daemon "inetd" was the inspiration for the name "inet". A simple C library generated at the time was recently used to build a program called 'dp' shich GROK uses to transfer BAG session information to some backend data collector such as DISARM (LA-CC number 05-D47)« less

  16. Candidate Assembly Statistical Evaluation

    Energy Science and Technology Software Center (OSTI)


    The Savannah River Site (SRS) receives aluminum clad spent Material Test Reactor (MTR) fuel from all over the world for storage and eventual reprocessing. There are hundreds of different kinds of MTR fuels and these fuels will continue to be received at SRS for approximately ten more years. SRS''s current criticality evaluation methodology requires the modeling of all MTR fuels utilizing Monte Carlo codes, which is extremely time consuming and resource intensive. Now that amore » significant number of MTR calculations have been conducted it is feasible to consider building statistical models that will provide reasonable estimations of MTR behavior. These statistical models can be incorporated into a standardized model homogenization spreadsheet package to provide analysts with a means of performing routine MTR fuel analyses with a minimal commitment of time and resources. This became the purpose for development of the Candidate Assembly Statistical Evaluation (CASE) program at SRS.« less

  17. iperf

    Energy Science and Technology Software Center (OSTI)


    iperf is a tool for active measurements of the maximum achievable bandwidth on IP networks. It supports tuning of various parameters related to timing, protocols, and buffers. For each test it reports the bandwidth, loss, and other parameters. This version, sometimes referred to as iperf3, is a redesign of an original version developed at NLANR / DAST. iperf3 is a new implementation from scratch, with the goal of a smaller, simpler code base, and amore » library version of the functionality that can be used in other programs. iperf3 also incorporates a number of features found in other tools such as nuttcp and netperf, but were missing from the original iperf. These include, for example, a zero-copy mode and optional JSON output. Note that iperf3 is not backwards compatible with the original iperf.« less

  18. Four-flavour leading-order hadronic contribution to the muon anomalous magnetic moment


    Burger, Florian; Feng, Xu; Hotzel, Grit; Jansen, Karl; Petschlies, Marcus; Renner, Dru B.


    We present a four-flavour lattice calculation of the leading-order hadronic vacuum polarisation contribution to the anomalous magnetic moment of the muon, aμhvp, arising from quark-connected Feynman graphs. It is based on ensembles featuring Nf=2+1+1 dynamical twisted mass fermions generated by the European Twisted Mass Collaboration (ETMC). Several light quark masses are used in order to yield a controlled extrapolation to the physical pion mass. We employ three lattice spacings to examine lattice artefacts and several different volumes to check for finite-size effects. Including the complete first two generations of quarks allows for a direct comparison with phenomenological determinations of amore » μhvp. The final result involving an estimate of the systematic uncertainty aμhvp=6.74 (21)(18) 10-8 shows a good overall agreement with these computations.« less

  19. Dissolution and Separation of Aluminum and Aluminosilicates


    McFarlane, Joanna; Benker, Dennis; DePaoli, David W.; Felker, Leslie Kevin; Mattus, Catherine H.


    The selection of an aluminum alloy for target irradiation affects post-irradiation target dissolution and separations. Recent tests with aluminum alloy 6061 yielded greater than expected precipitation in the dissolver, forming up to 10 wt.% solids of aluminum hydroxides and aluminosilicates. Aluminosilicate dissolution presents challenges in a number of different areas, metals extraction from minerals, flyash treatment, and separations from aluminum alloys. We present experimental work that attempts to maximize dissolution of aluminum metal, along with silicon, magnesium, and copper impurities, through control of temperature, the rate of reagent addition, and incubation time. Aluminum phase transformations have been identified as amore » function of time and temperature, using X-ray diffraction. Solutions have been analyzed using wet chemical methods and X-ray fluorescence. Our data have been compared with published calculations of aluminum phase diagrams. Approaches are given to enhance the dissolution of aluminum and aluminosilicate phases in caustic solution.« less

  20. Next-to-leading order predictions for WW + jet production


    Campbell, John M.; Miller, David J.; Robens, Tania


    In this study we report on a next-to-leading order calculation of WW + jet production at hadron colliders, with subsequent leptonic decays of the W bosons included. The calculation of the one-loop contributions is performed using generalized unitarity methods in order to derive analytic expressions for the relevant amplitudes. These amplitudes have been implemented in the parton-level Monte Carlo generator mcfm, which we use to provide a complete next-to-leading order calculation. Predictions for total cross sections, as well as differential distributions for several key observables, are computed both for the LHC operating at 14 TeV as well as for amore » possible future 100 TeV proton-proton collider.« less

  1. Mid-Atomic-Number Cylindrical Wire Array Precursor Plasma Studies on Zebra


    Stafford, A; Safronova, A. S.; Kantsyrev, V. L.; Coverdale, Christine Anne; Weller, M. E.; Shrestha, I.; Shlyaptseva, V. V.; Chuvatin, A. S.


    The precursor plasmas from low wire number cylindrical wire arrays (CWAs) were previously shown to radiate at temperatures >300 eV for Ni-60 (94% Cu and 6% Ni) wires in experiments on the 1-MA Zebra generator. Continued research into precursor plasmas has studied additional midatomic-number materials including Cu and Alumel (95% Ni, 2% Al, 2% Mn, and 1% Si) to determine if the >300 eV temperatures are common for midatomic-number materials. Additionally, current scaling effects were observed by performing CWA precursor experiments at an increased current of 1.5 MA using a load current multiplier. Our results show an increase in amore » linear radiation yield of ~50% (16 versus 10 kJ/cm) for the experiments at increased current. However, plasma conditions inferred through the modeling of X-ray time-gated spectra are very similar for the precursor plasma in both current conditions.« less

  2. Technique for fabrication of ultrathin foils in cylindrical geometry for liner-plasma implosion experiments with sub-megaampere currents


    Yager-Elorriaga, D. A.; Steiner, A. M.; Patel, S. G.; Jordan, N. M.; Lau, Y. Y.; Gilgenbach, R. M.


    In this study, we describe a technique for fabricating ultrathin foils in cylindrical geometry for liner-plasma implosion experiments using sub-MA currents. Liners are formed by wrapping a 400 nm, rectangular strip of aluminum foil around a dumbbell-shaped support structure with a non-conducting center rod, so that the liner dimensions are 1 cm in height, 6.55 mm in diameter, and 400 nm in thickness. The liner-plasmas are imploded by discharging ~600 kA with ~200 ns rise time using a 1 MA linear transformer driver, and the resulting implosions are imaged four times per shot using laser-shadowgraphy at 532 nm. As amore » result, this technique enables the study of plasma implosion physics, including the magneto Rayleigh-Taylor, sausage, and kink instabilities on initially solid, imploding metallic liners with university-scale pulsed power machines.« less

  3. Forward Compton scattering with weak neutral current: Constraints from sum rules


    Gorchtein, Mikhail; Zhang, Xilin


    We generalize forward real Compton amplitude to the case of the interference of the electromagnetic and weak neutral current, formulate a low-energy theorem, relate the new amplitudes to the interference structure functions and obtain a new set of sum rules. We address a possible new sum rule that relates the product of the axial charge and magnetic moment of the nucleon to the 0th moment of the structure function g?(?0). For the dispersive ? ?-box correction to the proton's weak charge, the application of the GDH sum rule allows us to reduce the uncertainty due to resonance contributions by amorefactor of two. The finite energy sum rule helps addressing the uncertainty in that calculation due to possible duality violations.less

  4. A Specific Nucleophilic Ring-Opening Reaction of Aziridines as a Unique Platform for the Construction of Hydrogen Polysulfides Sensors


    Chen, Wei; Rosser, Ethan W.; Zhang, Di; Shi, Wen; Li, Yilin; Dong, Wen-Ji; Ma, Huimin; Hu, Dehong; Xian, Ming


    Hydrogen polysulfides (H2Sn, n>1) have been recently suggested to be the actual signalling molecules that involved in sulfur-related redox biology. However the exact mechanisms of H2Sn are still poorly understood and a major hurdle in this field is the lack of reliable and convenient methods for H2Sn detection. In this work we report a unique ring-opening reaction of N-sulfonylaziridine by Na2S2 under mild conditions. Based on this reaction a novel H2Sn-specific fluorescent probe (AP) was developed. The probe showed high sensitivity and selectivity for H2Sn. Notably, the fluorescent turn-on product, i.e. compound 1, exhibited excellent two-photon photophysical properties and amore » large Stokes shift. Moreover, the high solid state luminescent efficiency of compound 1 makes it a potential candidate for organic emitters and solid-state lighting devices.« less

  5. FELIX-1.0: A finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation


    Regnier, D.; Verriere, M.; Dubray, N.; Schunck, N.


    In this study, we describe the software package FELIX that solves the equations of the time-dependent generator coordinate method (TDGCM) in NN-dimensions (N ≥ 1) under the Gaussian overlap approximation. The numerical resolution is based on the Galerkin finite element discretization of the collective space and the Crank–Nicolson scheme for time integration. The TDGCM solver is implemented entirely in C++. Several additional tools written in C++, Python or bash scripting language are also included for convenience. In this paper, the solver is tested with a series of benchmarks calculations. We also demonstrate the ability of our code to handle amore » realistic calculation of fission dynamics.« less

  6. Single-shot hyperspectral coherent Raman planar imaging in the range 0–4200 cm⁻¹


    Bohlin, Alexis; Kliewer, Christopher J.


    We propose a technique for ultrabroadband planar coherent Raman spectroscopy that enables wideband chemically selective mapping of molecular partition functions in the gas-phase within a single-laser-shot. A spectral region spanning 0–4200 cm⁻¹ is excited simultaneously, in principle allowing for coherent planar imaging of most all fundamental Raman-active modes. This unique instantaneous and spatially correlated assessment enables multiplexed studies of transient dynamical systems in a two-dimensional (2D) field. Here, we demonstrate single-laser-shot high temperature diagnostics of H₂, with spatially resolved 2D measurement of transitions of both the pure-rotational H₂ S-branch and the vibrational H₂ Q-branch, analyzing the temperature contour of amore » reacting fuel-species as it evolves at a flame-front.« less

  7. Au-iClick mirrors the mechanism of copper catalyzed azide–alkyne cycloaddition (CuAAC)


    Powers, Andrew R.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.


    This report outlines the investigation of the iClick mechanism between gold(I)-azides and gold(I)-acetylides to yield digold triazolates. Isolation of digold triazolate complexes offer compelling support for the role of two copper(I) ions in CuAAC. In addition, a kinetic investigation reveals the reaction is first order in both Au(I)-N3 and Au(I)-C≡C-R equivalent to C-R, thus second order overall. A Hammett plot with a ρ = 1.02(5) signifies electron-withdrawing groups accelerate the cycloaddition by facilitating the coordination of the second gold ion in a π-complex. Rate inhibition by the addition of free triphenylphosphine to the reaction indicates that ligand dissociation is amore » prerequisite for the reaction. The mechanistic conclusions mirror those proposed for the CuAAC reaction.« less

  8. Self-regulated oscillation of transport and topology of magnetic islands in toroidal plasmas


    Ida, K.; Kobayashi, T.; Evans, T. E.; Inagaki, S.; Austin, M. E.; Shafer, M. W.; Ohdachi, S.; Suzuki, Y.; Itoh, S. -I.; Itoh, K.


    The coupling between the transport and magnetic topology is an important issue because the structure of magnetic islands, embedded in a toroidal equilibrium field, depends on the nature of the transport at the edge of the islands. Measurements of modulated heat pulse propagation in the DIII-D tokamak have revealed the existence of self-regulated oscillations in the radial energy transport into magnetic islands that are indicative of bifurcations in the island structure and transport near the q = 2 surface. Large amplitude heat pulses are seen in one state followed by small amplitude pulses later in the discharge resulting in amore » repeating cycle of island states. These two states are interpreted as a bifurcation of magnetic island with high and low heat pulse accessibility. In conclusion, this report describes the discovery of a bifurcation in the coupled dynamics between the transport and topology of magnetic islands in tokamak plasmas.« less

  9. Single to Multiquasiparticle Excitations in the Itinerant Helical Magnet CeRhIn5


    Stock, C.; Rodriguez-Rivera, J. A.; Schmalzl, K.; Rodriguez, E. E.; Stunault, A.; Petrovic, C.


    Neutron scattering is used to measure the quantum spin fluctuations in CeRhIn5 - the parent material of the eXIn5 superconducting series. Out-of-plane spin fluctuations are gapped and localized in momentum, similar to the spin excitons in CeCoIn5. The in-plane fluctuations consist of sharp spin-wave excitations parameterized by a nearest neighbor exchange JRKKY =0.88 ± 0.05 meV that crossover to a temporally and spatially broad multiparticle spectrum with energies of ~ 2 × JRKKY . This continuum represents composite fluctuations that illustrate the breakdown of single magnons originating from the delicate energy balance between localized 4f and itinerant behavior in amore » heavy metal. The experiment therefore shows how quasiparticle behavior is changed by the close proximity of quantum criticality.« less

  10. Using Ecosystem Experiments to Improve Vegetation Models


    Medlyn, Belinda; Zaehle, S; DeKauwe, Martin G.; Walker, Anthony P.; Dietze, Michael; Hanson, Paul J.; Hickler, Thomas; Jain, Atul; Luo, Yiqi; Parton, William; et al


    Ecosystem responses to rising CO2 concentrations are a major source of uncertainty in climate change projections. Data from ecosystem-scale Free-Air CO2 Enrichment (FACE) experiments provide a unique opportunity to reduce this uncertainty. The recent FACE Model–Data Synthesis project aimed to use the information gathered in two forest FACE experiments to assess and improve land ecosystem models. A new 'assumption-centred' model intercomparison approach was used, in which participating models were evaluated against experimental data based on the ways in which they represent key ecological processes. Identifying and evaluating the main assumptions caused differences among models, and the assumption-centered approach produced amore » clear roadmap for reducing model uncertainty. We explain this approach and summarize the resulting research agenda. We encourage the application of this approach in other model intercomparison projects to fundamentally improve predictive understanding of the Earth system.« less

  11. Communication. Kinetics of scavenging of small, nucleating clusters. First nucleation theorem and sum rules


    Malila, Jussi; McGraw, Robert; Laaksonen, Ari; Lehtinen, Kari E. J.


    Despite recent advances in monitoring nucleation from a vapor at close-to-molecular resolution, the identity of the critical cluster, forming the bottleneck for the nucleation process, remains elusive. During past twenty years, the first nucleation theorem has been often used to extract the size of the critical cluster from nucleation rate measurements. However, derivations of the first nucleation theorem invoke certain questionable assumptions that may fail, e.g., in the case of atmospheric new particle formation, including absence of subcritical cluster losses and heterogeneous nucleation on pre-existing nanoparticles. Here we extend the kinetic derivation of the first nucleation theorem to give amore » general framework to include such processes, yielding sum rules connecting the size dependent particle formation and loss rates to the corresponding loss-free nucleation rate and the apparent critical size from a naïve application of the first nucleation theorem that neglects them.« less

  12. Parametric study of injection rates with solenoid injectors in an injection quantity and rate measuring device


    Busch, Stephen; Miles, Paul C.


    A Moehwald HDA (HDA is a German acronym: Hydraulischer Druckanstieg: hydraulic pressure increase) injection quantity and rate measuring unit is used to investigate injection rates obtained with a fast-acting, preproduction diesel solenoid injector. Experimental parametric variations are performed to determine their impact on measured injection rate traces. A pilot–main injection strategy is investigated for various dwell times; these preproduction injectors can operate with very short dwell times with distinct pilot and main injection events. Dwell influences the main injection rate shape. Furthermore, a comparison between a diesel-like fuel and a gasoline-like fuel shows that injection rates are comparable for amore » single injection but dramatically different for multiple injections with short dwells.« less

  13. The magnetic recoil spectrometer (MRSt) for time-resolved measurements of the neutron spectrum at the National Ignition Facility (NIF)


    Frenje, J. A.; Hilsabeck, T. J.; Wink, C. W.; Bell, P.; Bionta, R.; Cerjan, C.; Gatu Johnson, M.; Kilkenny, J. D.; Li, C. K.; Séguin, F. H.; et al


    The next-generation magnetic recoil spectrometer for time-resolved measurements of the neutron spectrum has been conceptually designed for the National Ignition Facility. This spectrometer, called MRSt, represents a paradigm shift in our thinking about neutron spectrometry for inertial confinement fusion applications, as it will provide simultaneously information about the burn history and time evolution of areal density (ρR), apparent ion temperature (Ti), yield (Yn), and macroscopic flows during burn. From this type of data, an assessment of the evolution of the fuel assembly, hotspot, and alpha heating can be made. According to simulations, the MRSt will provide accurate data with amore » time resolution of ~20 ps and energy resolution of ~100 keV for total neutron yields above ~1016. Lastly, at lower yields, the diagnostic will be operated at a higher-efficiency, lower-energy-resolution mode to provide a time resolution of ~20 ps.« less

  14. Electric and magnetic response in dielectric dark states for low loss subwavelength optical meta atoms


    Jain, Aditya; Moitra, Parikshit; Koschny, Thomas; Valentine, Jason; Soukoulis, Costas M.


    Artificially created surfaces or metasurfaces, composed of appropriately shaped subwavelength structures, namely, meta-atoms, control light at subwavelength scales. Historically, metasurfaces have used radiating metallic resonators as subwavelength inclusions. However, while resonant optical metasurfaces made from metal have been sufficiently subwavelength in the propagation direction, they are too lossy for many applications. Metasurfaces made out of radiating dielectric resonators have been proposed to solve the loss problem, but are marginally subwavelength at optical frequencies. We designed subwavelength resonators made out of nonradiating dielectrics. The resonators are decorated with appropriately placed scatterers, resulting in a meta-atom with an engineered electromagnetic response. Amore » metasurface that yields an electric response is fabricated, experimentally characterized, and a method to obtain a magnetic response at optical frequencies is theoretically demonstrated. In conclusion, this design methodology paves the way for metasurfaces that are simultaneously subwavelength and low loss.« less

  15. Nucleation and Growth of Crystalline Grains in RF-Sputtered TiO 2 Films


    Johnson, J. C.; Ahrenkiel, S. P.; Dutta, P.; Bommisetty, V. R.


    Amore » morphous TiO 2 thin films were radio frequency sputtered onto siliconmonoxide and carbon support films on molybdenum transmission electron microscope (TEM) grids and observed during in situ annealing in a TEM heating stage at 250 ∘ C. The evolution of crystallization is consistent with a classical model of homogeneous nucleation and isotropic grain growth. The two-dimensional grain morphology of the TEM foil allowed straightforward recognition of amorphous and crystallized regions of the films, for measurement of crystalline volume fraction and grain number density. By assuming that the kinetic parameters remain constant beyond the onset of crystallization, the final average grain size was computed, using an analytical extrapolation to the fully crystallized state. Electron diffraction reveals a predominance of the anatase crystallographic phase.« less

  16. The spin state of iron in minerals of Earth's lower mantle


    Sturhahn, Wolfgang; Jackson, Jennifer M.; Lin, Jung -Fu


    Here, the spin state of Fe(II) and Fe(III) at temperatures and pressures typical for the Earth's lower mantle is discussed. We predict an extended high-spin to low-spin crossover region along the geotherm for Fe-dilute systems depending on crystal-field splitting, pairing energy, and cooperative interactions. In particular, spin transitions in ferromagnesium silicate perovskite and ferropericlase, the dominant lower mantle components, should occur in a wide temperature-pressure range. We also derive a gradual volume change associated with such transitions in the lower mantle. The gradual density changes and the wide spin crossover regions seem incompatible with lower mantle stratification resulting from amore » spin transition.« less

  17. Edge Bioinformatics

    Energy Science and Technology Software Center (OSTI)


    Edge Bioinformatics is a developmental bioinformatics and data management platform which seeks to supply laboratories with bioinformatics pipelines for analyzing data associated with common samples case goals. Edge Bioinformatics enables sequencing as a solution and forward-deployed situations where human-resources, space, bandwidth, and time are limited. The Edge bioinformatics pipeline was designed based on following USE CASES and specific to illumina sequencing reads. 1. Assay performance adjudication (PCR): Analysis of an existing PCR assay in amore » genomic context, and automated design of a new assay to resolve conflicting results; 2. Clinical presentation with extreme symptoms: Characterization of a known pathogen or co-infection with a. Novel emerging disease outbreak or b. Environmental surveillance« less

  18. Demonstration of simultaneous experiments using thin crystal multiplexing at the Linac Coherent Light Source


    Feng, Y.; Alonso-Mori, R.; Barends, T. R. M.; Blank, V. D.; Botha, S.; Chollet, M.; Damiani, D. S.; Doak, R. B.; Glownia, J. M.; Koglin, J. M.; et al


    Multiplexing of the Linac Coherent Light Source beam was demonstrated for hard X-rays by spectral division using a near-perfect diamond thin-crystal monochromator operating in the Bragg geometry. The wavefront and coherence properties of both the reflected and transmitted beams were well preserved, thus allowing simultaneous measurements at two separate instruments. In this report, the structure determination of a prototypical protein was performed using serial femtosecond crystallography simultaneously with a femtosecond time-resolved XANES studies of photoexcited spin transition dynamics in an iron spin-crossover system. The results of both experiments using the multiplexed beams are similar to those obtained separately, using amore » dedicated beam, with no significant differences in quality.« less

  19. Flaw Stability Considering Residual Stress for Aging Management of Spent Nuclear Fuel Multiple-Purpose Canisters


    Lam, Poh-Sang; Sindelar, Robert L.


    A typical multipurpose canister (MPC) is made of austenitic stainless steel and is loaded with spent nuclear fuel assemblies. Because heat treatment for stress relief is not required for the construction of the MPC, the canister is susceptible to stress corrosion cracking in the weld or heat affected zone regions under long-term storage conditions. Logic for flaw acceptance is developed should crack-like flaws be detected by Inservice Inspection. The procedure recommended by API 579-1/ASME FFS-1, Fitness-for-Service, is used to calculate the instability crack length or depth by failure assessment diagram. It is demonstrated that the welding residual stress has amore » strong influence on the results.« less

  20. Archiving data from new survey technologies: Enabling research with high-precision data while preserving participant privacy


    Gonder, Jeffrey; Burton, Evan; Murakami, Elaine


    Despite the significant effort and expense to collect high-resolution Global Positioning System (GPS) data in travel surveys, privacy concerns often lead to its underutilization. This paper describes development of the Transportation Secure Data Center (TSDC) to address this dilemma of providing data access while preserving privacy. Furthermore, the TSDC operating structure was developed in consultation with an advisory committee and includes: a secure enclave with no external access for backing up and processing raw data, a publicly accessible website for downloading cleansed data, and a secure portal environment through which approved users can work with detailed spatial data using amore » variety of tools and reference information.« less

  1. Search for patterns by combining cosmic-ray energy and arrival directions at the Pierre Auger Observatory


    Aab, Alexander


    Energy-dependent patterns in the arrival directions of cosmic rays are searched for using data of the Pierre Auger Observatory. We investigate local regions around the highest-energy cosmic rays with E ≥ 6×1019 eV by analyzing cosmic rays with energies above E ≥ 5×1018 eV arriving within an angular separation of approximately 15°. We characterize the energy distributions inside these regions by two independent methods, one searching for angular dependence of energy-energy correlations and one searching for collimation of energy along the local system of principal axes of the energy distribution. No significant patterns are found with this analysis. As amore » result, the comparison of these measurements with astrophysical scenarios can therefore be used to obtain constraints on related model parameters such as strength of cosmic-ray deflection and density of point sources.« less

  2. Low energy properties of the Kondo chain in the RKKY regime


    D. H. Schimmel; Tsvelik, A. M.; Yevtushenko, O. M.


    We study the Kondo chain in the regime of high spin concentration where the low energy physics is dominated by the Ruderman–Kittel–Kasuya–Yosida interaction. As has been recently shown (Tsvelik and Yevtushenko 2015 Phys. Rev. Lett. 115 216402), this model has two phases with drastically different transport properties depending on the anisotropy of the exchange interaction. In particular, the helical symmetry of the fermions is spontaneously broken when the anisotropy is of the easy plane type. This leads to a parametrical suppression of the localization effects. In the present paper we substantially extend the previous theory, in particular, by analyzing amore » competition of forward- and backward- scattering, including into the theory short range electron interactions and calculating spin correlation functions. In conclusion, we discuss applicability of our theory and possible experiments which could support the theoretical findings.« less

  3. Extreme_SeaState_Contour_v1

    Energy Science and Technology Software Center (OSTI)


    This software generates environmental contours of extreme sea states using buoy observations of significant wave height and energy period or peak period. The code transforms these observations using principal component analysis (PCA) to create an uncorrelated representation of the data. The subsequent components are modeled using probability distributions and parameter fitting functions. The inverse first-order reliability method (I-FORM) is then applied to these models in order to generate an extreme event contour based on amore » given return period (i.e., 100 years).The subsequent contour is then transformed back into the original input space defined by the variables of interest in order to create an environmental contour of extreme sea states.« less

  4. Conformational Electroresistance and Hysteresis in Nanoclusters


    Li, Xiangguo; Zhang, Xiaoguang; Cheng, Hai-Ping


    Among many mechanisms proposed for electroresistance, ones involving structural changes are the least understood because of challenges of controllability and repeatability. Yet structural changes can cause dramatic changes in electronic properties, leading to multiple ways in which conduction paths can be opened and closed, not limited to filament movement or variation in molecular conductance. Here we show at least another way: conformational dependence of the Coulomb charging energy of a nanocluster, where charging induced conformational distortion changes the blockade voltage, which in turn leads to a giant electroresistance. This intricate interplay between charging and conformation change is demonstrated in amore » nanocluster Zn3O4 by combining a first-principles calculation with a temperature dependent transport model. The predicted hysteretic Coulomb blockade staircase in the current-voltage curve adds another dimension to the rich phenomenon of tunneling electroresistance. The new mechanism also provides a better controlled and repeatable platform to study conformational electroresistance.« less

  5. Chirality-selected phase behaviour in ionic polypeptide complexes


    Perry, Sarah L.; Leon, Lorraine; Hoffmann, Kyle Q.; Kade, Matthew J.; Priftis, Dimitrios; Black, Katie A.; Wong, Derek; Klein, Ryan A.; Pierce, III, Charles F.; Margossian, Khatcher O.; et al


    In this study, polyelectrolyte complexes present new opportunities for self-assembled soft matter. Factors determining whether the phase of the complex is solid or liquid remain unclear. Ionic polypeptides enable examination of the effects of stereochemistry on complex formation. Here we demonstrate that chirality determines the state of polyelectrolyte complexes, formed from mixing dilute solutions of oppositely charged polypeptides, via a combination of electrostatic and hydrogen-bonding interactions. Fluid complexes occur when at least one of the polypeptides in the mixture is racemic, which disrupts backbone hydrogen-bonding networks. Pairs of purely chiral polypeptides, of any sense, form compact, fibrillar solids with amore » β-sheet structure. Analogous behaviour occurs in micelles formed from polypeptide block copolymers with polyethylene oxide, where assembly into aggregates with either solid or fluid cores, and eventually into ordered phases at high concentrations, is possible. Chirality is an exploitable tool for manipulating material properties in polyelectrolyte complexation.« less

  6. Identification of periods of clear sky irradiance in time series of GHI measurements


    Reno, Matthew J.; Hansen, Clifford W.


    In this study, we present a simple algorithm for identifying periods of time with broadband global horizontal irradiance (GHI) similar to that occurring during clear sky conditions from a time series of GHI measurements. Other available methods to identify these periods do so by identifying periods with clear sky conditions using additional measurements, such as direct or diffuse irradiance. Our algorithm compares characteristics of the time series of measured GHI with the output of a clear sky model without requiring additional measurements. We validate our algorithm using data from several locations by comparing our results with those obtained from amore » clear sky detection algorithm, and with satellite and ground-based sky imagery.« less

  7. Resonant spin tunneling in randomly oriented nanospheres of Mn?? acetate


    Lendinez, S.; Billinge, S. J. L.; Zarzuela, R.; Tejada, J.; Terban, M. W.; Espin, J.; Imaz, I.; Maspoch, D.; Chudnovsky, E. M.


    We report measurements and theoretical analysis of resonant spin tunneling in randomly oriented nanospheres of a molecular magnet. Amorphous nanospheres of Mn?? acetate have been fabricated and characterized by chemical, infrared, TEM, X-ray, and magnetic methods. Magnetic measurements have revealed sharp tunneling peaks in the field derivative of the magnetization that occur at the typical resonant field values for the Mn?? acetate crystal in the field parallel to the easy axis.Theoretical analysis is provided that explains these observations. We argue that resonant spin tunneling in a molecular magnet can be established in a powder sample, without the need for amoresingle crystal and without aligning the easy magnetization axes of the molecules. This is confirmed by re-analyzing the old data on a powdered sample of non-oriented micron-size crystals of Mn?? acetate. Our findings can greatly simplify the selection of candidates for quantum spin tunneling among newly synthesized molecular magnets.less

  8. Single Spin Asymmetries of Inclusive Hadrons Produced in Electron Scattering from a Transversely Polarized 3He Target


    Allada, Kalyan; Zhao, Yongxiang; Aniol, Konrad; Annand, John; Averett, Todd; Benmokhtar, Fatiha; Bertozzi, William; Bradshaw, Peter; Bosted, Peter; Camsonne, Alexandre; et al


    We report the first measurement of target single-spin asymmetries (AN) in the inclusive hadron production reaction, e + 3He??h+X, using a transversely polarized 3 He target. The experiment was conducted at Jefferson Lab in Hall A using a 5.9-GeV electron beam. Three types of hadrons (?, K and proton) were detected in the transverse hadron momentum range 0.54 T F for pions was -0.29 FF+ and K+. Amorenegative asymmetry is observed for ?. The magnitudes of the asymmetries follow |A? |? +|K +|. The K and proton asymmetries are consistent with zero within the experimental uncertainties. The ?+ and ? asymmetries measured for the 3He target and extracted for neutrons are opposite in sign with a small increase observed as a function of pT.less

  9. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules


    Wang, Xu; Le, Anh -Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.


    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, amore » simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.« less

  10. Magnetic domain tuning and the emergence of bubble domains in the bilayer manganite La2–2xSr1+2xMn2O7(x=0.32)


    Jeong, Juyoung; Yang, Ilkyu; Yang, Jinho; Ayala-Valenzuela, Oscar E.; Wulferding, Dirk; Zhou, J. -S.; Goodenough, John B.; de Lozanne, Alex; Mitchell, J. F.; Leon, Neliza; et al


    We report a magnetic force microscopy study of the magnetic domain evolution in the layered manganite La2-2xSr1+2xMn2O7 (with x=0.32). This strongly correlated electron compound is known to exhibit a wide range of magnetic phases, including a recently uncovered biskyrmion phase. We observe a continuous transition from dendritic to stripelike domains, followed by the formation of magnetic bubbles due to a field- and temperature-dependent competition between in-plane and out-of-plane spin alignments. The magnetic bubble phase appears at comparable field and temperature ranges as the biskyrmion phase, suggesting a close relation between both phases. Based on our real-space images we construct amore » temperature-field phase diagram for this composition.« less

  11. Tensile cracking of a brittle conformal coating on a rough substrate


    Reedy, Jr., E. D.


    This note examines the effect of interfacial roughness on the initiation and growth of channel cracks in a brittle film. A conformal film with cusp-like surface flaws that replicate the substrate roughness is investigated. This type of surface flaw is relatively severe in the sense that stress diverges as the cusp-tip is approached (i.e., there is a power-law stress singularity). For the geometry and range of film properties considered, the analysis suggests that smoothing the substrate could substantially increase the film’s resistance to the formation of the through-the-thickness cracks that precede channel cracking. Furthermore, smoothing the substrate’s surface has amore » relatively modest effect on the film stress needed to propagate a channel crack.« less

  12. Stripe-like nanoscale structural phase separation in superconducting BaPb1-xBixO3


    Giraldo-Gallo, P.; Zhang, Y.; Parra, C.; Manoharan, H. C.; Beasley, M. R.; Geballe, T. H.; Kramer, M. J.; Fisher, I. R.


    The phase diagram of BaPb1-xBixO3 exhibits a superconducting “dome” in the proximity of a charge density wave phase. For the superconducting compositions, the material coexists as two structural polymorphs. Here we show, via high resolution transmission electron microscopy, that the structural dimorphism is accommodated in the form of partially disordered nanoscale stripes. Identification of the morphology of the nanoscale structural phase separation enables determination of the associated length scales, which we compare to the Ginzburg-Landau coherence length. Thus, we find that the maximum Tc occurs when the superconducting coherence length matches the width of the partially disordered stripes, implying amore » connection between the structural phase separation and the shape of the superconducting dome.« less

  13. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo


    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.


    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

  14. Characterization and use of the spent beam for serial operation of LCLS


    Boutet, Sébastien; Foucar, Lutz; Barends, Thomas R. M.; Botha, Sabine; Doak, R. Bruce; Koglin, Jason E.; Messerschmidt, Marc; Nass, Karol; Schlichting, Ilme; Seibert, M. Marvin; et al


    X-ray free-electron laser sources such as the Linac Coherent Light Source offer very exciting possibilities for unique research. However, beam time at such facilities is very limited and in high demand. This has led to significant efforts towards beam multiplexing of various forms. One such effort involves re-using the so-called spent beam that passes through the hole in an area detector after a weak interaction with a primary sample. This beam can be refocused into a secondary interaction region and used for a second, independent experiment operating in series. The beam profile of this refocused beam was characterized for amore » particular experimental geometry at the Coherent X-ray Imaging instrument at LCLS. A demonstration of this multiplexing capability was performed with two simultaneous serial femtosecond crystallography experiments, both yielding interpretable data of sufficient quality to produce electron density maps.« less

  15. The Scalable Checkpoint/Restart Library

    Energy Science and Technology Software Center (OSTI)


    The Scalable Checkpoint/Restart (SCR) library provides an interface that codes may use to worite our and read in application-level checkpoints in a scalable fashion. In the current implementation, checkpoint files are cached in local storage (hard disk or RAM disk) on the compute nodes. This technique provides scalable aggregate bandwidth and uses storage resources that are fully dedicated to the job. This approach addresses the two common drawbacks of checkpointing a large-scale application to amore » shared parallel file system, namely, limited bandwidth and file system contention. In fact, on current platforms, SCR scales linearly with the number of compute nodes. It has been benchmarked as high as 720GB/s on 1094 nodes of Atlas, which is nearly two orders of magnitude faster thanthe parallel file system.« less

  16. Atomic Layer Deposition for the Conformal Coating of Nanoporous Materials


    Elam, Jeffrey W.; Xiong, Guang; Han, Catherine Y.; Wang, H. Hau; Birrell, James P.; Welp, Ulrich; Hryn, John N.; Pellin, Michael J.; Baumann, Theodore F.; Poco, John F.; et al


    Amore » tomic layer deposition ( ALD ) is ideal for applying precise and conformal coatings over nanoporous materials. We have recently used ALD to coat two nanoporous solids: anodic aluminum oxide ( AAO ) and silica aerogels. AAO possesses hexagonally ordered pores with diameters d ∼ 40 nm and pore length L ∼ 70 microns. The AAO membranes were coated by ALD to fabricate catalytic membranes that demonstrate remarkable selectivity in the oxidative dehydrogenation of cyclohexane.dditional AAO membranes coated with ALD Pd films show promise as hydrogen sensors. Silica aerogels have the lowest density and highest surface area of any solid material. Consequently, these materials serve as an excellent substrate to fabricate novel catalytic materials and gas sensors by ALD .« less

  17. Bayes Method Plant Aging Risk Analysis

    Energy Science and Technology Software Center (OSTI)


    DORIAN is an integrated package for performing Bayesian aging analysis of reliability data; e.g. for identifying trends in component failure rates and/or outage durations as a function of time. The user must specify several alternatives hypothesized aging models (i.e. possible trends) along with prior probabilities indicating the subjective probability that each trend is actually the correct one. DORIAN then uses component failure and/or repair data over time to update these prior probabilities and develop amore » posterior probability for each aging model, representing the probability that each model is the correct one in light of the observed data rather than a priori. Mean, median, and 5th and 95th percentile trends are also compiled from the posterior probabilities.« less

  18. Thermodynamic analysis of binary Fe{sub 85}B{sub 15} to quinary Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloys for primary crystallizations of α-Fe in nanocrystalline soft magnetic alloys

    SciTech Connect (OSTI)

    Takeuchi, A. Zhang, Y.; Takenaka, K.; Makino, A.


    Fe-based Fe{sub 85}B{sub 15}, Fe{sub 84}B{sub 15}Cu{sub 1}, Fe{sub 82}Si{sub 2}B{sub 15}Cu{sub 1}, Fe{sub 85}Si{sub 2}B{sub 12}Cu{sub 1}, and Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} (NANOMET{sup ®}) alloys were experimental and computational analyzed to clarify the features of NANOMET that exhibits high saturation magnetic flux density (B{sub s}) nearly 1.9 T and low core loss than conventional nanocrystalline soft magnetic alloys. The X-ray diffraction analysis for ribbon specimens produced experimentally by melt spinning from melts revealed that the samples were almost formed into an amorphous single phase. Then, the as-quenched samples were analyzed with differential scanning calorimeter (DSC) experimentally for exothermic enthalpies of the primary and secondary crystallizations (ΔH{sub x1} and ΔH{sub x2}) and their crystallization temperatures (T{sub x1} and T{sub x2}), respectively. The ratio ΔH{sub x1}/ΔH{sub x2} measured by DSC experimentally tended to be extremely high for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy, and this tendency was reproduced by the analysis with commercial software, Thermo-Calc, with database for Fe-based alloys, TCFE7 for Gibbs free energy (G) assessments. The calculations exhibit that a volume fraction (V{sub f}) of α-Fe tends to increase from 0.56 for the Fe{sub 85}B{sub 15} to 0.75 for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy. The computational analysis of the alloys for G of α-Fe and amorphous phases (G{sub α-Fe} and G{sub amor}) shows that a relationship G{sub α-Fe} ∼ G{sub amor} holds for the Fe{sub 85}Si{sub 2}B{sub 12}Cu{sub 1}, whereas G{sub α-Fe} < G{sub amor} for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy at T{sub x1} and that an extremely high V{sub f} = 0.75 was achieved for the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} alloy by including 2.8 at. % Si and 4.5 at. % P into α-Fe. These computational results indicate that the Fe{sub 85}Si{sub 2}B

  19. MEIC electron cooling program


    Derbenev, Yaroslav S.; Zhang, Yuhong


    Cooling of proton and ion beams is essential for achieving high luminosities (up to above 1034 cm-2s-1) for MEIC, a Medium energy Electron-Ion Collider envisioned at JLab [1] for advanced nuclear science research. In the present conceptual design, we utilize the conventional election cooling method and adopted a multi-staged cooling scheme for reduction of and maintaining low beam emittances [2,3,4]. Two electron cooling facilities are required to support the scheme: one is a low energy (up to 2 MeV) DC cooler installed in the MEIC ion pre-booster (with the proton kinetic energy up to 3 GeV); the other is amore » high electron energy (up to 55 MeV) cooler in the collider ring (with the proton kinetic energy from 25 to 100 GeV). The high energy cooler, which is based on the ERL technology and a circulator ring, utilizes a bunched electron beam to cool bunched proton or ion beams. To complete the MEIC cooling concept and a technical design of the ERL cooler as well as to develop supporting technologies, an R&D program has been initiated at Jefferson Lab and significant progresses have been made since then. In this study, we present a brief description of the cooler design and a summary of the progress in this cooling R&D.« less

  20. Evaluation of partial coherence correction in X-ray ptychography


    Burdet, Nicolas; Shi, Xiaowen; Parks, Daniel; Clark, Jesse N.; Huang, Xiaojing; Kevan, Stephen D.; Robinson, Ian K.


    Coherent X-ray Diffraction Imaging (CDI) and X-ray ptychography both heavily rely on the high degree of spatial coherence of the X-ray illumination for sufficient experimental data quality for reconstruction convergence. Nevertheless, the majority of the available synchrotron undulator sources have a limited degree of partial coherence, leading to reduced data quality and a lower speckle contrast in the coherent diffraction patterns. It is still an open question whether experimentalists should compromise the coherence properties of an X-ray source in exchange for a higher flux density at a sample, especially when some materials of scientific interest are relatively weak scatterers. Amoreprevious study has suggested that in CDI, the best strategy for the study of strong phase objects is to maintain a high degree of coherence of the illuminating X-rays because of the broadening of solution space resulting from the strong phase structures. In this article, we demonstrate the first systematic analysis of the effectiveness of partial coherence correction in ptychography as a function of the coherence properties, degree of complexity of illumination (degree of phase diversity of the probe) and sample phase complexity. We have also performed analysis of how well ptychographic algorithms refine X-ray probe and complex coherence functions when those variables are unknown at the start of reconstructions, for noise-free simulated data, in the case of both real-valued and highly-complex objects.less

  1. Unravelling structural ambiguities in lithium- and manganese-rich transition metal oxides


    Shukla, Alpesh Khushalchand; Ramasse, Quentin M.; Ophus, Colin; Duncan, Hugues; Hage, Fredrik; Chen, Guoying


    Although Li- and Mn-rich transition metal oxides have been extensively studied as high-capacity cathode materials for Li-ion batteries, the crystal structure of these materials in their pristine state is not yet fully understood. Here we apply complementary electron microscopy and spectroscopy techniques at multi-length scale on well-formed Li1.2(Ni0.13Mn0.54Co0.13)O2 crystals with two different morphologies as well as two commercially available materials with similar compositions, and unambiguously describe the structural make-up of these samples. Systematically observing the entire primary particles along multiple zone axes reveals that they are consistently made up of a single phase, save for rare localized defects and amore » thin surface layer on certain crystallographic facets. Finally and more specifically, we show the bulk of the oxides can be described as an aperiodic crystal consisting of randomly stacked domains that correspond to three variants of monoclinic structure, while the surface is composed of a Co- and/or Ni-rich spinel with antisite defects.« less

  2. Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys


    Enamullah, .; Venkateswara, Y.; Gupta, Sachin; Varma, Manoj Raama; Singh, Prashant; Suresh, K. G.; Alam, Aftab


    In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μB, 866 K and 0.9 μB, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L21 disordered structure. The antisite disorder adds amore » somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.« less

  3. Nonequilibrium fixed points in longitudinally expanding scalar theories: Infrared cascade, Bose condensation and a challenge for kinetic theory


    Berges, J.; Schlichting, S.; Boguslavski, K.; Venugopalan, R.


    In [Phys. Rev. Lett. 114, 061601 (2015)], we reported on a new universality class for longitudinally expanding systems, encompassing strongly correlated non-Abelian plasmas and N-component self-interacting scalar field theories. Using classical-statistical methods, we showed that these systems share the same self-similar scaling properties for a wide range of momenta in a limit where particles are weakly coupled but their occupancy is high. Here we significantly expand on our previous work and delineate two further self-similar regimes. One of these occurs in the deep infrared (IR) regime of very high occupancies, where the nonequilibrium dynamics leads to the formation of amore » Bose-Einstein condensate. The universal IR scaling exponents and the spectral index characterizing the isotropic IR distributions are described by an effective theory derived from a systematic large-N expansion at next-to-leading order. Remarkably, this effective theory can be cast as a vertex-resummed kinetic theory. The other novel self-similar regime occurs close to the hard physical scale of the theory, and sets in only at later times. In this study, we argue that the important role of the infrared dynamics ensures that key features of our results for scalar and gauge theories cannot be reproduced consistently in conventional kinetic theory frameworks.« less

  4. Rapid method to determine 89Sr/90Sr in large concrete samples


    Maxwell, Sherrod L.; Culligan, Brian; Hutchison, Jay B.; Utsey, Robin C.; Sudowe, Ralf; McAlister, Daniel R.


    Here, a new rapid method has been developed that provides high quality low-level measurements of 89,90Sr in concrete samples with an MDA (Minimum Detectable Activity) of <1 mBq g-1. The new method is fast, meets new decommissioning regulatory limits and is robust even if refractory particles are present. The method utilizes a rapid fusion to ensure total dissolution of samples and rapid preconcentration and separation of 89,90Sr from 5-10 g concrete samples. When, the 89Sr/90Sr ratio is high, Sr can be isolated from up to 5g concrete samples, total 89/90Sr measured, and then 90Sr determined via 90Y separated after amore » period of ingrowth. Another approach allows the immediate determination of 90Sr in 10 g concrete aliquots without waiting for 90Y ingrowth, in instances where the shorter lived 89Sr is unlikely to be encountered.« less

  5. Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system


    Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M.; Hilgart, Mark C.; Stepanov, Sergey; Sanishvili, Ruslan; Becker, Michael; Winter, Graeme; Sauter, Nicholas K.; Smith, Janet L.; et al


    The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The JBluIce multi-crystal strategy feature calculates amore » collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The JBluIce data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of JBluIce.« less

  6. Single spin asymmetries of inclusive hadrons produced in electron scattering from a transversely polarized 3 He target


    Allada, K.; Zhao, Y. X.; Aniol, K.; Annand, J. R. M.; Averett, T.; Benmokhtar, F.; Bertozzi, W.; Bradshaw, P. C.; Bosted, P.; Camsonne, A.; et al


    We report the first measurement of target single-spin asymmetries (AN) in the inclusive hadron production reaction, e + 3He↑→h+X, using a transversely polarized 3 He target. This experiment was conducted at Jefferson Lab in Hall A using a 5.9-GeV electron beam. Three types of hadrons (π±, K± and proton) were detected in the transverse hadron momentum range 0.54 < pT < 0.74 GeV/c. The range of xF for pions was -0.29 < xF< -0.23 and for kaons -0.25 < xF<-0.18. The observed asymmetry strongly depends on the type of hadron. A positive asymmetry is observed for π+ and K+. Amore » negative asymmetry is observed for π–. The magnitudes of the asymmetries follow |Aπ –|<|Aπ +|<|AK +|. The K– and proton asymmetries are consistent with zero within the experimental uncertainties. The π+ and π– asymmetries measured for the 3He target and extracted for neutrons are opposite in sign with a small increase observed as a function of pT.« less

  7. A tamper-indicating quantum seal


    Williams, Brian P.; Britt, Keith A.; Humble, Travis S.


    Technical means for identifying when tampering occurs is a critical part of many containment and surveillance technologies. Conventional fiber optic seals provide methods for monitoring enclosed inventories, but they are vulnerable to spoofing attacks based on classical physics. We address these vulnerabilities with the development of a quantum seal that offers the ability to detect the intercept-resend attack using quantum integrity verification. Our approach represents an application of entanglement to provide guarantees in the authenticity of the seal state by verifying it was transmitted coherently. We implement these ideas using polarization-entangled photon pairs that are verified after passing through amore » fiber-optic channel testbed. Using binary detection theory, we find the probability of detecting inauthentic signals is greater than 0.9999 with a false alarm chance of 10–9 for a 10 second sampling interval. In addition, we show how the Hong-Ou-Mandel effect concurrently provides a tight bound on redirection attack, in which tampering modifies the shape of the seal. Our measurements limit the tolerable path length change to sub-millimeter disturbances. As a result, these tamper-indicating features of the quantum seal offer unprecedented security for unattended monitoring systems.« less

  8. Selectivity and resistance to poisons of commercial hydrogen sensors


    Palmisano, V.; Weidner, E.; Boon-Brett, L.; Bonato, C.; Harskamp, F.; Moretto, P.; Post, Matthew B.; Burgess, Robert; Rivkin, Carl; Buttner, William J.


    The resistance of several models of catalytic, workfunction-based metal-oxide-semiconductor and electrochemical hydrogen sensors to chemical contaminants such as SO2, H2S, NO2 and hexamethyldisiloxane (HMDS) has been investigated. These sensor platforms are among the most commonly used for the detection of hydrogen. The evaluation protocols were based on the methods recommended in the ISO 26142:2010 standard. Permanent alteration of the sensor response to the target analyte (H2) following exposure to potential poisons at the concentrations specified in ISO 26142 was rarely observed. Although a shift in the baseline response was often observed during exposure to the potential poisons, only in amore » few cases did this shift persist after removal of the contaminants. Overall, the resistance of the sensors to poisoning was good. However, a change in sensitivity to hydrogen was observed in the electrochemical platform after exposure to NO2 and for a catalytic sensor during exposure to SO2. The siloxane resistance test prescribed in ISO 26142, based on exposure to 10 ppm HMDS, may possibly not properly reflect sensor robustness to siloxanes. In conclusion, further evaluation of the resistance of sensors to other Si-based contaminants and other exposure profiles (e.g., concentration, exposure times) is needed.« less

  9. Hydrodynamic schooling of flapping swimmers


    Becker, Alexander D.; Masoud, Hassan; Newbolt, Joel W.; Shelley, Michael; Ristroph, Leif


    Fish schools and bird flocks are fascinating examples of collective behaviours in which many individuals generate and interact with complex flows. Motivated by animal groups on the move, here we explore how the locomotion of many bodies emerges from their flow-mediated interactions. Through experiments and simulations of arrays of flapping wings that propel within a collective wake, we discover distinct modes characterized by the group swimming speed and the spatial phase shift between trajectories of neighbouring wings. For identical flapping motions, slow and fast modes coexist and correspond to constructive and destructive wing–wake interactions. Simulations show that swimming in amore » group can enhance speed and save power, and we capture the key phenomena in a mathematical model based on memory or the storage and recollection of information in the flow field. Lastly, these results also show that fluid dynamic interactions alone are sufficient to generate coherent collective locomotion, and thus might suggest new ways to characterize the role of flows in animal groups.« less

  10. Laboratory measurements of white dwarf photospheric spectral lines: Hβ


    Falcon, Ross Edward; Rochau, Gregory A.; Bailey, James E.; Gomez, Thomas; Montgomery, Michael Houston; Winget, Donald E.; Nagayama, Taisuke


    We spectroscopically measure multiple hydrogen Balmer line profiles from laboratory plasmas to investigate the theoretical line profiles used in white dwarf (WD) atmosphere models. X-ray radiation produced at the Z Pulsed Power Facility at Sandia National Laboratories initiates plasma formation in a hydrogen-filled gas cell, replicating WD photospheric conditions. We also present time-resolved measurements of Hβ and fit this line using different theoretical line profiles to diagnose electron density, ne, and n = 2 level population, n2. Aided by synthetic tests, we characterize the validity of our diagnostic method for this experimental platform. During a single experiment, we infer amore » continuous range of electron densities increasing from ne ~ 4 to ~30 × 1016 cm-3 throughout a 120-ns evolution of our plasma. Also, we observe n2 to be initially elevated with respect to local thermodynamic equilibrium (LTE); it then equilibrates within ~55 ns to become consistent with LTE. This also supports our electron-temperature determination of Te ~ 1.3 eV (~15,000 K) after this time. At ne≲ 1017 cm-3, we find that computer-simulation-based line-profile calculations provide better fits (lower reduced χ2) than the line profiles currently used in the WD astronomy community. The inferred conditions, however, are in good quantitative agreement. Lastly, this work establishes an experimental foundation for the future investigation of relative shapes and strengths between different hydrogen Balmer lines.« less

  11. The high-redshift gamma-ray burst GRB 140515A


    Melandri, A.; Bernardini, M. G.; D'Avanzo, P. D.; Sanchez-Ramirez, R.; Nappo, F.; Nava, L.; Japelj, J.; de Ugarte Postigo, A.; Oates, S.; Campana, S.; et al


    High-redshift gamma-ray bursts (GRBs) offer several advantages when studying the distant Universe, providing unique information about the structure and properties of the galaxies in which they exploded. Spectroscopic identification with large ground-based telescopes has improved our knowledge of this kind of distant events. We present the multi-wavelength analysis of the high-zSwift GRB GRB 140515A (z = 6.327). The best estimate of the neutral hydrogen fraction of the intergalactic medium towards the burst is xHI ≤ 0.002. The spectral absorption lines detected for this event are the weakest lines ever observed in GRB afterglows, suggesting that GRB 140515A exploded in amore » very low-density environment. Its circum-burst medium is characterised by an average extinction (AV ~ 0.1) that seems to be typical of z ≥ 6 events. The observed multi-band light curves are explained either with a very hard injected spectrum (p = 1.7) or with a multi-component emission (p = 2.1). In the second case a long-lasting central engine activity is needed in order to explain the late time X-ray emission. Furthermore, the possible origin of GRB 140515A in a Pop III (or in a Pop II star with a local environment enriched by Pop III) massive star is unlikely.« less

  12. Prospects for reducing the processing cost of lithium ion batteries


    Wood III, David L.; Li, Jianlin; Daniel, Claus


    A detailed processing cost breakdown is given for lithium-ion battery (LIB) electrodes, which focuses on: elimination of toxic, costly N-methylpyrrolidone (NMP) dispersion chemistry; doubling the thicknesses of the anode and cathode to raise energy density; and, reduction of the anode electrolyte wetting and SEI-layer formation time. These processing cost reduction technologies generically adaptable to any anode or cathode cell chemistry and are being implemented at ORNL. This paper shows step by step how these cost savings can be realized in existing or new LIB manufacturing plants using a baseline case of thin (power) electrodes produced with NMP processing and amore » standard 10-14-day wetting and formation process. In particular, it is shown that aqueous electrode processing can cut the electrode processing cost and energy consumption by an order of magnitude. Doubling the thickness of the electrodes allows for using half of the inactive current collectors and separators, contributing even further to the processing cost savings. Finally wetting and SEI-layer formation cost savings are discussed in the context of a protocol with significantly reduced time. These three benefits collectively offer the possibility of reducing LIB pack cost from $502.8 kWh-1-usable to $370.3 kWh-1-usable, a savings of $132.5/kWh (or 26.4%).« less

  13. Properties of the electron cloud in a high-energy positron and electron storage ring


    Harkay, K. C.; Rosenberg, R. A.


    Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in amore » positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Furthermore, such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.« less

  14. A large genomic deletion leads to enhancer adoption by the lamin B1 gene: a second path to autosomal dominant adult-onset demyelinating leukodystrophy (ADLD)


    Giorgio, E.; Robyr, D.; Spielmann, M.; Ferrero, E.; Di Gregorio, E.; Imperiale, D.; Vaula, G.; Stamoulis, G.; Santoni, F.; Atzori, C.; et al


    Chromosomal rearrangements with duplication of the lamin B1 (LMNB1) gene underlie autosomal dominant adult-onset demyelinating leukodystrophy (ADLD), a rare neurological disorder in which overexpression of LMNB1 causes progressive central nervous system demyelination. However, we previously reported an ADLD family (ADLD-1-TO) without evidence of duplication or other mutation in LMNB1 despite linkage to the LMNB1 locus and lamin B1 overexpression. By custom array-CGH, we further investigated this family and report here that patients carry a large (~660 kb) heterozygous deletion that begins 66 kb upstream of the LMNB1 promoter. Lamin B1 overexpression was confirmed in further ADLD-1-TO tissues and in amore » postmortem brain sample, where lamin B1 was increased in the frontal lobe. Through parallel studies, we investigated both loss of genetic material and chromosomal rearrangement as possible causes of LMNB1 overexpression, and found that ADLD-1-TO plausibly results from an enhancer adoption mechanism. The deletion eliminates a genome topological domain boundary, allowing normally forbidden interactions between at least three forebrain-directed enhancers and the LMNB1 promoter, in line with the observed mainly cerebral localization of lamin B1 overexpression and myelin degeneration. Finally, this second route to LMNB1 overexpression and ADLD is a new example of the relevance of regulatory landscape modifications in determining Mendelian phenotypes.« less

  15. S-SEED Simulator

    Energy Science and Technology Software Center (OSTI)


    This code simulates the transient response of two self-electrooptic-effect devices (SEEDs) connected in series to form an S-SEED pair as used in all-optical high-speed switching. Both optical beam propagation and carrier motion is assumed to be normal to the epi plane, so the code is inherently 1D in nature. For each SEED, an optical input in W/cm**2 is specified as a function of time (usually a step function input). The signal is absorbed during amore » double pass through the intrinsic region, with a spatially-dependent absorption coefficient that is dependent on the transient local electric field. This absorption generates electron-hole pairs that then contribute to the device current, and a transient optical output is predicted. Carriers in the semiconductor layers are generated through thermal excitation or optical absorption, move under the action of diffusion and self-consistent electric fields updated at each time step by a 1D Poisson solver, and recombine at density-dependent rates. The different epi layers are independently specified by position, thickness, doping type and density, and thus space charge effects and junction capacitance are included automatically.« less

  16. LIME 0.5

    Energy Science and Technology Software Center (OSTI)


    LIME 0.5 is an initial version of a Lightweight Integrating Multi-physics Environment for coupling codes. LIME by itself is not a code for doing multiphysics simulations. Instead, LIME provides the key high-level software, a flexible but defined approach, and interface requirements for a collection of (potentially disparate) physics codes to be combined with strong coupling (when needed) though non-linear solution methods (e.g. JFNK, fixed point), thus creating a new multi-physics simulation capability customized for amore » particular need. ! ! The approach taken is designed to! •! preserve and leverage any important specialized algorithms and/or functionality an existing application may provide,! •! minimize the requirements barrier for an application to participate,! •! work within advanced solver frameworks (e.g. as extensions to the Trilinos/NOX nonlinear solver libraries, PETSc, . . .),! Of note is that components/physics codes that can be coupled within LIME are NOT limited to:! •! components written in one particular language,! •! a particular numerical discretization approach ( e.g. Finite Element), or! •! physical models expressed as PDEʼs.!« less

  17. Structural transition and orbital glass physics in near-itinerant CoV2O4


    Reig-i-Plessis, D.; Casavant, D.; Garlea, Vasile O.; Aczel, Adam A.; Feygenson, Mikhail; Neuefeind, Joerg C.; Zhou, H. D.; Nagler, Stephen E.; MacDougall, Gregory J.


    In this study, the ferrimagnetic spinel CoV2O4 has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron di raction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak (Δa/a ~ 10–4), first order structural phase transition at T* = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition is characterized by amore » short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak 1.25meV spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below T*.« less

  18. Structural phase transition and phonon instabilities in Cu12Sb4S13


    May, Andrew F.; Delaire, Olivier A.; Niedziela, Jennifer L.; Lara-Curzio, Edgar; Susner, Michael A.; Abernathy, Douglas L.; Kirkham, Melanie J.; McGuire, Michael A.


    In this study, a structural phase transition has been discovered in the synthetic tetrahedrite Cu12Sb4S13 at approximately 88 K. Upon cooling, the material transforms from its known cubic symmetry to a tetragonal unit cell that is characterized by an in-plane ordering that leads to a doubling of the unit cell volume. Specific heat capacity measurements demonstrate a hysteresis of more than two degrees in the associated anomaly. A similar hysteresis was observed in powder x-ray diffraction measurements, which also indicate a coexistence of the two phases, and together these results suggest a first-order transition. This structural transition coincides with amore » recently-reported metal-insulator transition, and the structural instability is related to the very low thermal conductivity κ in these materials. Inelastic neutron scattering was used to measure the phonon density of states in Cu12Sb4S13 and Cu10Zn2Sb4S13, both of which possess a localized, low-energy phonon mode associated with strongly anharmonic copper displacements that suppress κ. In Cu12Sb4S13, signatures of the phase transition are observed in the temperature dependence of the localized mode, which disappears at the structural transition. In contrast, in the cubic Zn-doped material, the mode is at slightly higher-energy but observable for all temperatures, though it softens upon cooling.« less

  19. Superconductivity in semimetallic Bi3O2S3


    Li, L.; Parker, D.; Babkevich, P.; Yang, L.; Ronnow, H. M.; Sefat, A. S.


    We report in this paper a further investigation on the thermodynamic and transport properties, and an assessment of theoretical calculations, for the BiS2-layered Bi3O2S3 superconductor. The polycrystalline sample is synthesized with a superconducting transition temperature of Tconset=5.75K and Tczero=4.03K (≈Tcmag) that drops to 3.3 K by applying a hydrostatic pressure of 6 kbar. Density-of-states (DOS) calculations give substantial hybridization between Bi, O, and S, with Bi the largest component of DOS, which supports the idea that the BiS2 layer is relevant for producing electron-phonon coupling. An analysis of previously published specific heat data for Bi3O2S3 is additionally suggestive of amore » strong electron-phonon interaction in the Bi-O-S system. The analysis of the Seebeck coefficient results strongly suggests that Bi3O2S3 is a semimetal. In fact, we found the semimetallic or narrow band gap behavior may occur in certain other materials in the BiS2-layered class of materials, such as Bi4O4S3.« less

  20. FlaF is a β-sandwich protein that anchors the archaellum in the archaeal cell envelope by binding the S-layer protein


    Banerjee, Ankan; Tsai, Chi -Lin; Chaudhury, Paushali; Tripp, Patrick; Arvai, Andrew  S.; Ishida, Justin  P.; Tainer, John  A.; Albers, Sonja -Verena


    Archaea employ the archaellum, a type IV pilus-like nanomachine, for swimming motility. In the crenarchaeon Sulfolobus acidocaldarius, the archaellum consists of seven proteins: FlaB/X/G/F/H/I/J. FlaF is conserved and essential for archaellum assembly but no FlaF structures exist. Here, we truncated the FlaF N terminus and solved 1.5-Å and 1.65-Å resolution crystal structures of this monotopic membrane protein. Structures revealed an N-terminal α-helix and an eight-strand β-sandwich, immunoglobulin-like fold with striking similarity to S-layer proteins. Crystal structures, X-ray scattering, and mutational analyses suggest dimer assembly is needed for in vivo function. The sole cell envelope component of S. acidocaldarius is amore » paracrystalline S-layer, and FlaF specifically bound to S-layer protein, suggesting that its interaction domain is located in the pseudoperiplasm with its N-terminal helix in the membrane. From these data, FlaF may act as the previously unknown archaellum stator protein that anchors the rotating archaellum to the archaeal cell envelope.« less

  1. An embryo of protocells: The capsule of graphene with selective ion channels


    Li, Zhan; Wang, Chunmei; Tian, Longlong; Bai, Jing; Yao, Huijun; Zhao, Yang; Zhang, Xin; Cao, Shiwei; Qi, Wei; Wang, Suomin; et al


    In this study, the synthesis of artificial cell is a route for searching the origin of protocell. Here, we create a novel cell model of graphene capsules with selective ion channels, indicating that graphene might be an embryo of protocell membrane. Firstly, we found that the highly oxidized graphene and phospholipid-graphene oxide composite would curl into capsules under a strongly acidic saturated solution of heavy metallic salt solution at low temperature. Secondly, L-amino acids exhibited higher reactivity than D-amino acids on graphene oxides to form peptides, and the formed peptides in the influence of graphene would be transformed into amore » secondary structure, promoting the formation of left-handed proteins. Lastly, monolayer nanoporous graphene, prepared by unfocused 84Kr25+, has a high selectivity for permeation of the monovalent metal ions ( Rb+ > K+ > Cs+ > Na+ > Li+, based on permeation concentration), but does not allow Cl- go through. It is similar to K+ channels, which would cause an influx of K+ into capsule of graphene with the increase of pH in the primitive ocean, creating a suitable inner condition for the origin of life. Therefore, we built a model cell of graphene, which would provide a route for reproducing the origin of life.« less

  2. Controllable positive exchange bias via redox-driven oxygen migration


    Gilbert, Dustin A.; Olamit, Justin; Dumas, Randy K.; Kirby, B. J.; Grutter, Alexander J.; Maranville, Brian B.; Arenholz, Elke; Borchers, Julie A.; Liu, Kai


    We report that ionic transport in metal/oxide heterostructures offers a highly effective means to tailor material properties via modification of the interfacial characteristics. However, direct observation of ionic motion under buried interfaces and demonstration of its correlation with physical properties has been challenging. Using the strong oxygen affinity of gadolinium, we design a model system of GdxFe1-x/NiCoO bilayer films, where the oxygen migration is observed and manifested in a controlled positive exchange bias over a relatively small cooling field range. The exchange bias characteristics are shown to be the result of an interfacial layer of elemental nickel and cobalt, amore » few nanometres in thickness, whose moments are larger than expected from uncompensated NiCoO moments. This interface layer is attributed to a redox-driven oxygen migration from NiCoO to the gadolinium, during growth or soon after. Ultimately, these results demonstrate an effective path to tailoring the interfacial characteristics and interlayer exchange coupling in metal/oxide heterostructures.« less

  3. Azasugar inhibitors as pharmacological chaperones for Krabbe disease


    Hill, Chris H.; Viuff, Agnete H.; Spratley, Samantha J.; Salamone, Stéphane; Christensen, Stig H.; Read, Randy J.; Moriarty, Nigel W.; Jensen, Henrik H.; Deane, Janet E.


    Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme β-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe amore » new approach for the synthesis of galacto-configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure–activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease.« less

  4. Suite of Software Objects for Arbitrary Spatial Partitioning of Modeling Dataset

    Energy Science and Technology Software Center (OSTI)


    SpatialDataSet is an abstract superclass for a suite of object classes which associate data structures with specific regions (Cells) or points (PCells) in two or three-dimensional space. The data structure carried by these Cells/PCells are arbitrary in layout, but the same layout is used for every Cell/PCell within the SpatialDataSet. The SpatialDataSet objects are used within ANL''s Dynamic Information Architecture System (DIAS) to carry spatially distributed attributes of terrestrial, aquatic, and atmospheric objects in amore » simulation domain. DIAS is a flexible object based software framework for concurrent, multidisciplinary modeling. The SpatialDataSet allows access to the information carried within them without requiring knowledge of the details of the spatial partitioning of the data on the part of the requesting agent. The suite of SpatialDataSet objects can be used within object based software architectures other than DIAS. SpatialDataSet has many subclasses covering different modes of partitioning two or three dimensional space, including various forms of grids, meshes, networks, patchworks, etc.« less

  5. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics


    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Theobald, W.; Mileham, C.; Begishev, I. A.; Bromage, J.; Regan, S. P.


    X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 1023 cm₋3 in amore » low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. We found the 50 ± 15 μm spatial resolution achieved across the full field of view was limited by the x-ray source-size, similar to conventional radiography.« less

  6. Modal Substructuring of Geometrically Nonlinear Finite-Element Models


    Kuether, Robert J.; Allen, Matthew S.; Hollkamp, Joseph J.


    The efficiency of a modal substructuring method depends on the component modes used to reduce each subcomponent model. Methods such as Craig–Bampton have been used extensively to reduce linear finite-element models with thousands or even millions of degrees of freedom down orders of magnitude while maintaining acceptable accuracy. A novel reduction method is proposed here for geometrically nonlinear finite-element models using the fixed-interface and constraint modes of the linearized system to reduce each subcomponent model. The geometric nonlinearity requires an additional cubic and quadratic polynomial function in the modal equations, and the nonlinear stiffness coefficients are determined by applying amore » series of static loads and using the finite-element code to compute the response. The geometrically nonlinear, reduced modal equations for each subcomponent are then coupled by satisfying compatibility and force equilibrium. This modal substructuring approach is an extension of the Craig–Bampton method and is readily applied to geometrically nonlinear models built directly within commercial finite-element packages. The efficiency of this new approach is demonstrated on two example problems: one that couples two geometrically nonlinear beams at a shared rotational degree of freedom, and another that couples an axial spring element to the axial degree of freedom of a geometrically nonlinear beam. The nonlinear normal modes of the assembled models are compared with those of a truth model to assess the accuracy of the novel modal substructuring approach.« less

  7. Redox probing study of the potential dependence of charge transport through Li2O2


    Knudsen, Kristian B.; Luntz, Alan C.; Jensen, Søren H.; Vegge, Tejs; Hjelm, Johan


    In the field of energy storage devices the pursuit for cheap, high energy density, reliable secondary batteries is at the top of the agenda. The Li–O2 battery is one of the possible technologies that, in theory, should be able to close the gap, which exists between the present state-of-the-art Li-ion technologies and the demand placed on batteries by technologies such as electrical vehicles. Here we present a redox probing study of the charge transfer across the main deposition product lithium peroxide, Li2O2, in the Li–O2 battery using outer-sphere redox shuttles. The change in heterogeneous electron transfer exchange rate as amore » function of the potential and the Li2O2 layer thickness (~depth-of-discharge) was determined using electrochemical impedance spectroscopy. In addition, the attenuation of the electron transfer exchange rate with film thickness is dependent on the probing potential, providing evidence that hole transport is the dominant process for charge transfer through Li2O2 and showing that the origin of the sudden death observed upon discharge is due to charge transport limitations.« less

  8. Support Vector Machine algorithm for regression and classification

    Energy Science and Technology Software Center (OSTI)


    The software is an implementation of the Support Vector Machine (SVM) algorithm that was invented and developed by Vladimir Vapnik and his co-workers at AT&T Bell Laboratories. The specific implementation reported here is an Active Set method for solving a quadratic optimization problem that forms the major part of any SVM program. The implementation is tuned to specific constraints generated in the SVM learning. Thus, it is more efficient than general-purpose quadratic optimization programs. Amore » decomposition method has been implemented in the software that enables processing large data sets. The size of the learning data is virtually unlimited by the capacity of the computer physical memory. The software is flexible and extensible. Two upper bounds are implemented to regulate the SVM learning for classification, which allow users to adjust the false positive and false negative rates. The software can be used either as a standalone, general-purpose SVM regression or classification program, or be embedded into a larger software system.« less


    Energy Science and Technology Software Center (OSTI)


    UNIPACK is a computer interface that simplifies and enhances the use of numerical simulation tools to design a primary geometry and/or a forming die for a powder compact and/or to design the pressing process used to shape a powder by compaction. More particularly, it is an interface that utilizes predefined generic geometric configurations to simplify the use of finite element method modeling software to simply and more efficiently design: (1) the shape and size amore » powder compact; (2) a forming die to shape a powder compact; and/or (3) the pressing process used to form a powder compact. UNIPACK is a user interface for a predictive model for powder compaction that incorporates unprecedented flexibility to design powder press tooling and powder pressing processes. UNIPACK works with the Sandia National Laboratories (SNL) Engineering Analysis Cide Access System (SEACAS) to generate a finite element (FE) mesh and automatically perform a FE analysis of powder compaction. UNIPACK was developed to allow a non-expert with minimal training to quickly and easily design/construct a variable dimension component or die in real time on a desktop or laptop personal computer.« less

  10. BTime A Clock Synchronization Tool For Linux Clusters

    Energy Science and Technology Software Center (OSTI)


    BTime software synchronizes the system clocks on Linux computers that can communicate on a network. Primarily intended for Linux computers that form a cluster, BTime ensures that all computers in the cluster have approximately the same time (usually within microseconds). In operation, a BTime server broadcasts target times every second. All BTime clients filter timing data and apply local time corrections synchronously at multiples of 64 seconds. Bayesian estimation of target time errors feeds amore » Kalman filter which estimates local errors in time, clock drift, and wander rates. Server dock adjustments are detected and compensated, thus reducing filter convergence time. Low probability events (e.g. significant time changes) are handled through heuristics also designed to reduce filter convergence time. Normal BTime corrects dock differences, while another version of BTime that only tracks clock differences can be used for measurements. In authors test lasting four days, BTime delivered estimated dock synchronization within 10 microseconds with 99.75% confidence. Standard deviation of the estimated clock offset is typically 2-3 microseconds, even over busy multi-hop networks. These results are about 100 times better than published results for Network Time Protocol (NTP).« less

  11. Quantitative Phase Composition of TiO2-Coated Nanoporous-Au Monoliths by X-ray Absorption Spectroscopy and Correlations to Catalytic


    Bagge-Hansen, Michael; Wichmann, Andre; Wittstock, Arne; Lee, Jonathan R. I.; Ye, Jianchao; Willey, Trevor M.; Kuntz, Joshua D.; van Buuren, Tony; Biener, Juergen; Baumer, Marcus; et al


    Porous titania/metal composite materials have many potential applications in the fields of green catalysis, energy harvesting, and storage in which both the overall morphology of the nanoporous host material and the crystallographic phase of the titania (TiO 2) guest determine the material’s performance. New insights into the structure–function relationships of these materials were obtained by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy that, for example, provides quantitative crystallographic phase composition from ultrathin, nanostructured titania films, including sensitivity to amorphous components. We demonstrate that crystallographic phase, morphology, and catalytic activity of TiO 2-functionalized nanoporous gold (np-Au) can be controlled by amore » simple annealing procedure (T < 1300 K). The material was prepared by atomic layer deposition of ~2 nm thick TiO2 on millimeter-sized samples of np-Au (40–50 nm mean ligament size) and catalytically investigated with respect to aerobic CO oxidation. Moreover, the annealing-induced changes in catalytic activity are correlated with concurrent morphology and phase changes as provided by cross-sectional scanning electron microscopy, transmission electron microscopy, and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy.« less

  12. Signature of the Fragmentation of a Color Flux Tube


    Wong, Cheuk-Yin


    The production of quark-antiquark pairs along a color flux tube precedes the fragmentation of the tube. Because of the local conservation of momentum and charge, the production of amore » $q$-$$\\bar q$$ pair will lead to correlations of adjacently produced mesons (mostly pions). Adjacently produced pions however can be signalled by the their rapidity difference $$\\Delta y$$ falling within the window of $$|\\Delta y | < 1/(dN_\\pi/dy)$$, on account of the space-time-rapidity ordering of produced pions in a flux tube fragmentation. Therefore, the local conservation of momentum will lead to a suppression of azimuthal two-pion correlation $$dN/(d\\Delta \\phi\\, d\\Delta y)$$ on the near side at $$(\\Delta \\phi, \\Delta y) \\sim 0$$, but an enhanced azimuthal correlation on the back-to-back, away side at $$(\\Delta \\phi$$$$\\sim$$$$ \\pi,\\Delta y$$$$\\sim$$0). Similarly, in a flux tube fragmentation, the local conservation of charge will forbid the production of like charge pions within $$|\\Delta y | < 1/(dN_\\pi/dy)$$, but there is no such prohibition for $$|\\Delta y| >1/(dN_\\pi/dy)$$. These properties may be used as the signature for the fragmentation of a color flux tube.« less

  13. Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature interlayer cation, and charge location effects


    Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Jove-Colon, Carlos F.; Cygan, Randall Timothy


    In this study, the swelling properties of smectite clay minerals are relevant to many engineering applications including environmental remediation, repository design for nuclear waste disposal, borehole stability in drilling operations, and additives for numerous industrial processes and commercial products. We used molecular dynamics and grand canonical Monte Carlo simulations to study the effects of layer charge location, interlayer cation, and temperature on intracrystalline swelling of montmorillonite and beidellite clay minerals. For a beidellite model with layer charge exclusively in the tetrahedral sheet, strong ion–surface interactions shift the onset of the two-layer hydrate to higher water contents. In contrast, for amore » montmorillonite model with layer charge exclusively in the octahedral sheet, weaker ion–surface interactions result in the formation of fully hydrated ions (two-layer hydrate) at much lower water contents. Clay hydration enthalpies and interlayer atomic density profiles are consistent with the swelling results. Water adsorption isotherms from grand canonical Monte Carlo simulations are used to relate interlayer hydration states to relative humidity, in good agreement with experimental findings.« less

  14. Generation and Transmission Maximization Model

    Energy Science and Technology Software Center (OSTI)


    GTMax was developed to study complex marketing and system operational issues facing electric utility power systems. The model maximizes the value of the electric system taking into account not only a single system''s limited energy and transmission resources but also firm contracts, independent power producer (IPP) agreements, and bulk power transaction opportunities on the spot market. GTMax maximizes net revenues of power systems by finding a solution that increases income while keeping expenses at amore » minimum. It does this while ensuring that market transactions and system operations are within the physical and institutional limitations of the power system. When multiple systems are simulated, GTMax identifies utilities that can successfully compete on the market by tracking hourly energy transactions, costs, and revenues. Some limitations that are modeled are power plant seasonal capabilities and terms specified in firm and IPP contracts. GTMax also considers detaile operational limitations such as power plant ramp rates and hydropower reservoir constraints.« less

  15. Integrating mRNA and protein sequencing enables the detection and quantitative profiling of natural protein sequence variants of Populus trichocarpa


    Abraham, Paul E.; Wang, Xiaojing; Ranjan, Priya; Zhang, Bing; Tuskan, Gerald A.; Robert L. Hettich; Nookaew, Intawat


    The availability of next-generation sequencing technologies has rapidly transformed our ability to link genotypes to phenotypes, and as such, promises to facilitate the dissection of genetic contribution to complex traits. Although discoveries of genetic associations will further our understanding of biology, once candidate variants have been identified, investigators are faced with the challenge of characterizing the functional effects on proteins encoded by such genes. Here we show how next-generation RNA sequencing data can be exploited to construct genotype-specific protein sequence databases, which provide a clearer picture of the molecular toolbox underlying cellular and organismal processes and their variation in amore » natural population. For this study, we used two individual genotypes (DENA-17-3 and VNDL-27-4) from a recent genome wide association (GWA) study of Populus trichocarpa, an obligate outcrosser that exhibits tremendous phenotypic variation across the natural population. This strategy allowed us to comprehensively catalogue proteins containing single amino acid polymorphisms (SAAPs) and insertions and deletions (INDELS). Based on large-scale identification of SAAPs, we profiled the frequency of 128 types of naturally occurring amino acid substitutions, with a subset of SAAPs occurring in regions of the genome having strong polymorphism patterns consistent with recent positive and/or divergent selection. In addition, we were able to explore the diploid landscape of Populus at the proteome-level, allowing the characterization of heterozygous variants.« less

  16. Born from a flood: The Salton Sea and its story of survival


    Tompson, Andrew F. B.


    The Salton Sea is a terminal lake located in the deepest point of the topographically closed Salton Trough in southeastern California. It is currently the largest lake in area in the state. It was created by a flooding event along the Colorado River in 1905–1907, similar to the way historical floods over past centuries created ephemeral incarnations of ancient Lake Cahuilla in the same location. Its position at the center of today’s Imperial Valley, a hot and arid locale home to some of the most productive irrigated agricultural lands in the United States, has ensured its ongoing survival through amore » delicate balance between agricultural runoff, its principal form of input, and vast evaporation losses. Nevertheless, its parallel role as a recreational resource and important wildlife habitat, established over its first century of existence, is threatened by increasing salinity decreasing water quality, and reduced water allocations from the Colorado River that feeds the valley’s agriculture. Furthermore, the Salton Sea faces an increasingly uncertain future that will be influenced by reduced water imports from the Colorado River, demands for additional water sources to support farming and energy industries in the valley, and needs to stabilize the lake salinity, maintain recreational resources, and preserve what have become important ecosystems and wildlife habitats.« less

  17. Edge-terminated molybdenum disulfide with a 9.4-Å interlayer spacing for electrochemical hydrogen production


    Gao, Min -Rui; Chan, Maria K. Y.; Sun, Yugang


    In this study, layered molybdenum disulfide has demonstrated great promise as a low-cost alternative to platinum-based catalysts for electrochemical hydrogen production from water. Research effort on this material has focused mainly on synthesizing highly nanostructured molybdenum disulfide that allows the exposure of a large fraction of active edge sites. Here we report a promising microwave-assisted strategy for the synthesis of narrow molybdenum disulfide nanosheets with edge-terminated structure and a significantly expanded interlayer spacing, which exhibit striking kinetic metrics with onset potential of -103 mV, Tafel slope of 49 mV per decade and exchange current density of 9.62 × 10-3 mAmore » cm-2, performing among the best of current molybdenum disulfide catalysts. Besides benefits from the edge-terminated structure, the expanded interlayer distance with modified electronic structure is also responsible for the observed catalytic improvement, which suggests a potential way to design newly advanced molybdenum disulfide catalysts through modulating the interlayer distance.« less

  18. Validation of hydrogen gas stratification and mixing models


    Wu, Hsingtzu; Zhao, Haihua


    Two validation benchmarks confirm that the BMIX++ code is capable of simulating unintended hydrogen release scenarios efficiently. The BMIX++ (UC Berkeley mechanistic MIXing code in C++) code has been developed to accurately and efficiently predict the fluid mixture distribution and heat transfer in large stratified enclosures for accident analyses and design optimizations. The BMIX++ code uses a scaling based one-dimensional method to achieve large reduction in computational effort compared to a 3-D computational fluid dynamics (CFD) simulation. Two BMIX++ benchmark models have been developed. One is for a single buoyant jet in an open space and another is for amore » large sealed enclosure with both a jet source and a vent near the floor. Both of them have been validated by comparisons with experimental data. Excellent agreements are observed. The entrainment coefficients of 0.09 and 0.08 are found to fit the experimental data for hydrogen leaks with the Froude number of 99 and 268 best, respectively. In addition, the BIX++ simulation results of the average helium concentration for an enclosure with a vent and a single jet agree with the experimental data within a margin of about 10% for jet flow rates ranging from 1.21 × 10⁻⁴ to 3.29 × 10⁻⁴ m³/s. In conclusion, computing time for each BMIX++ model with a normal desktop computer is less than 5 min.« less

  19. Hydrogen File Capture v1.0.DLL

    Energy Science and Technology Software Center (OSTI)


    Postprocessor for the use with GoldSim commercial software. The program is intended as a DLL for use with a GoldSim model simulation to copy input/output files created during the simulation to a central location on a local LAN. The software is used as part of a modeling package that consists of GoldSim.exe and other external codes linked and executed during a GoldSim model simulation. The FileCapture_v1.0.DLL is used to run Monte Carlo analyses with amore » GoldSim simulation that is executed using the distributed processing module. When distributed processing (i.e., multi-processor run) is used for a GoldSim Model simulation that is comprised of one or more codes linked with the GoldSim.exe, it is sometimes necessary to capture the default input and/or output files generated by the external codes linked with the GoldSim.exe program. Using the input file "FileCapture.In' to list the filenames and path, FileCapture_v1.0.DLL copies the files listed in '' from each node on the LAN to a folder called 'FCAP Files' created in the location gie as the path. The DLL will execute for each realization and append 00xxx a number indication which realization the file was generated from.« less

  20. Towards reversible basic linear algebra subprograms: A performance study


    Perumalla, Kalyan S.; Yoginath, Srikanth B.


    Problems such as fault tolerance and scalable synchronization can be efficiently solved using reversibility of applications. Making applications reversible by relying on computation rather than on memory is ideal for large scale parallel computing, especially for the next generation of supercomputers in which memory is expensive in terms of latency, energy, and price. In this direction, a case study is presented here in reversing a computational core, namely, Basic Linear Algebra Subprograms, which is widely used in scientific applications. A new Reversible BLAS (RBLAS) library interface has been designed, and a prototype has been implemented with two modes: (1) amore » memory-mode in which reversibility is obtained by checkpointing to memory in forward and restoring from memory in reverse, and (2) a computational-mode in which nothing is saved in the forward, but restoration is done entirely via inverse computation in reverse. The article is focused on detailed performance benchmarking to evaluate the runtime dynamics and performance effects, comparing reversible computation with checkpointing on both traditional CPU platforms and recent GPU accelerator platforms. For BLAS Level-1 subprograms, data indicates over an order of magnitude better speed of reversible computation compared to checkpointing. For BLAS Level-2 and Level-3, a more complex tradeoff is observed between reversible computation and checkpointing, depending on computational and memory complexities of the subprograms.« less

  1. Static and dynamic optical properties of La1-xSrxFeO3-δ: The effects of A-site and oxygen stoichiometry


    Sergey Y. Smolin; Sfeir, Matthew Y.; Scafetta, Mark D.; Choquette, Amber K.; Baxter, Jason B.; May, Steven J.


    Perovskite oxides are a promising material class for photovoltaic and photocatalytic applications due to their visible band gaps, nanosecond recombination lifetimes, and great chemical diversity. However, there is limited understanding of the link between composition and static and dynamic optical properties, despite the critical role these properties play in the design of light-harvesting devices. To clarify these relationships, we systemically studied the optoelectronic properties in La1-xSrxFeO3-δ epitaxial films, uncovering the effects of A-site cation substitution and oxygen stoichiometry. Variable-angle spectroscopic ellipsometry was used to measure static optical properties, revealing a linear increase in absorption coefficient at 1.25 eV and amore » red-shifting of the optical absorption edge with increasing Sr fraction. The absorption spectra can be similarly tuned through the introduction of oxygen vacancies, indicating the critical role that nominal Fe valence plays in optical absorption. Dynamic optoelectronic properties were studied with ultrafast transient reflectance spectroscopy, revealing similar nanosecond photoexcited carrier lifetimes for oxygen deficient and stoichiometric films with the same nominal Fe valence. Furthermore, these results demonstrate that while the static optical absorption is strongly dependent on nominal Fe valence tuned through cation or anion stoichiometry, oxygen vacancies do not appear to play a significantly detrimental role in the recombination kinetics.« less

  2. Neutron temporal diagnostic for high-yield deuterium-tritium cryogenic implosions on OMEGA


    Stoeckl, C.; Boni, R.; Ehrne, F.; Forrest, C. J.; Glebov, V. Yu.; Katz, J.; Lonobile, D. J.; Magoon, J.; Regan, S. P.; Shoup, III, M. J.; et al


    A next-generation neutron temporal diagnostic (NTD) capable of recording high-quality data for the highest anticipated yield cryogenic DT implosion experiments was recently installed at the Omega Laser Facility. A high-quality measurement of the neutron production width is required to determine the hot-spot pressure achieved in inertial confinement fusion experiments—a key metric in assessing the quality of these implosions. The design of this NTD is based on a fast-rise-time plastic scintillator, which converts the neutron kinetic energy to 350- to 450-nm-wavelength light. The light from the scintillator inside the nose-cone assembly is relayed ~16 m to a streak camera in amore » well-shielded location. An ~200× reduction in neutron background was observed during the first high-yield DT cryogenic implosions compared to the current NTD installation on OMEGA. An impulse response of ~40±10 ps was measured in a dedicated experiment using hard x rays from a planar target irradiated with a 10-ps short pulse from the OMEGA EP laser. Furthermore, the measured instrument response includes contributions from the scintillator rise time, optical relay, and streak camera.« less

  3. Basic features of the pion valence-quark distribution function


    Chang, Lei; Mezrag, Cdric; Moutarde, Herv; Roberts, Craig D.; Rodrguez-Quintero, Jose; Tandy, Peter C.


    The impulse-approximation expression used hitherto to define the pion's valence-quark distribution function is flawed because it omits contributions from the gluons which bind quarks into the pion. A corrected leading-order expression produces the model-independent result that quarks dressed via the rainbowladder truncation, or any practical analogue, carry all the pion's light-front momentum at a characteristic hadronic scale. Corrections to the leading contribution may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we use an algebraic model to express the principal impact of both classes of corrections. This enables amorerealistic comparison with experiment that allows us to highlight the basic features of the pion's measurable valence-quark distribution, q?(x); namely, at a characteristic hadronic scale, q?(x)~(1-x)2 for x?0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum.less

  4. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom


    Bross, David H.; Parmar, Payal; Peterson, Kirk A.


    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. As amore » result, the final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV), and thus more reliable than the current experimental values of IP3 through IP6.« less

  5. Gutzwiller charge phase diagram of cuprates, including electron–phonon coupling effects


    Markiewicz, R. S.; Seibold, G.; Lorenzana, J.; Bansil, A.


    Besides significant electronic correlations, high-temperature superconductors also show a strong coupling of electrons to a number of lattice modes. Combined with the experimental detection of electronic inhomogeneities and ordering phenomena in many high-Tc compounds, these features raise the question as to what extent phonons are involved in the associated instabilities. Here we address this problem based on the Hubbard model including a coupling to phonons in order to capture several salient features of the phase diagram of hole-doped cuprates. Charge degrees of freedom, which are suppressed by the large Hubbard U near half-filling, are found to become active at amore » fairly low doping level. We find that possible charge order is mainly driven by Fermi surface nesting, with competition between a near-(π, π) order at low doping and antinodal nesting at higher doping, very similar to the momentum structure of magnetic fluctuations. The resulting nesting vectors are generally consistent with photoemission and tunneling observations, evidence for charge density wave order in YBa₂Cu₃O7-δ including Kohn anomalies, and suggestions of competition between one- and two-q-vector nesting.« less

  6. Physically motivated global alignment method for electron tomography


    Sanders, Toby; Prange, Micah; Akatay, Cem; Binev, Peter


    Electron tomography is widely used for nanoscale determination of 3-D structures in many areas of science. Determining the 3-D structure of a sample from electron tomography involves three major steps: acquisition of sequence of 2-D projection images of the sample with the electron microscope, alignment of the images to a common coordinate system, and 3-D reconstruction and segmentation of the sample from the aligned image data. The resolution of the 3-D reconstruction is directly influenced by the accuracy of the alignment, and therefore, it is crucial to have a robust and dependable alignment method. In this paper, we develop amore » new alignment method which avoids the use of markers and instead traces the computed paths of many identifiable ‘local’ center-of-mass points as the sample is rotated. Compared with traditional correlation schemes, the alignment method presented here is resistant to cumulative error observed from correlation techniques, has very rigorous mathematical justification, and is very robust since many points and paths are used, all of which inevitably improves the quality of the reconstruction and confidence in the scientific results.« less

  7. Extending lean operating limit and reducing emissions of methane spark-ignited engines using a microwave-assisted spark plug


    Rapp, Vi H.; DeFilippo, Anthony; Saxena, Samveg; Chen, Jyh-Yuan; Dibble, Robert W.; Nishiyama, Atsushi; Moon, Ahsa; Ikeda, Yuji


    Amore » microwave-assisted spark plug was used to extend the lean operating limit (lean limit) and reduce emissions of an engine burning methane-air. In-cylinder pressure data were collected at normalized air-fuel ratios of λ = 1.46, λ = 1.51, λ = 1.57, λ = 1.68, and λ = 1.75. For each λ, microwave energy (power supplied to the magnetron per engine cycle) was varied from 0 mJ (spark discharge alone) to 1600 mJ. At lean conditions, the results showed adding microwave energy to a standard spark plug discharge increased the number of complete combustion cycles, improving engine stability as compared to spark-only operation. Addition of microwave energy also increased the indicated thermal efficiency by 4% at λ = 1.68. At λ = 1.75, the spark discharge alone was unable to consistently ignite the air-fuel mixture, resulting in frequent misfires. Although microwave energy produced more consistent ignition than spark discharge alone at λ = 1.75, 59% of the cycles only partially burned. Overall, the microwave-assisted spark plug increased engine performance under lean operating conditions (λ = 1.68) but did not affect operation at conditions closer to stoichiometric.« less

  8. Direct Numerical Simulations of Autoignition in Stratified Dimethyl-ether (DME)/Air Turbulent Mixtures


    Bansal, Gaurav; Mascarenhas, Ajith; Chen, Jacqueline H.


    In our paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. Moreover, the computational configuration corresponds to amore » constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. Then, by applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.« less

  9. Airborne aerosol in situ measurements during TCAP: A closure study of total scattering


    Kassianov, Evgueni; Sedlacek, Arthur; Berg, Larry K.; Pekour, Mikhail; Barnard, James; Chand, Duli; Flynn, Connor; Ovchinnikov, Mikhail; Schmid, Beat; Shilling, John; et al


    We present a framework for calculating the total scattering of both non-absorbing and absorbing aerosol at ambient conditions from aircraft data. Our framework is developed emphasizing the explicit use of chemical composition data for estimating the complex refractive index (RI) of particles, and thus obtaining improved ambient size spectra derived from Optical Particle Counter (OPC) measurements. The feasibility of our framework for improved calculations of total scattering is demonstrated using three types of data collected by the U.S. Department of Energy’s (DOE) aircraft during the Two-Column Aerosol Project (TCAP). Namely, these data types are: (1) size distributions measured by amore » suite of OPC’s; (2) chemical composition data measured by an Aerosol Mass Spectrometer and a Single Particle Soot Photometer; and (3) the dry total scattering coefficient measured by a integrating nephelometer and scattering enhancement factor measured with a humidification system. We demonstrate that good agreement (~10%) between the observed and calculated scattering can be obtained under ambient conditions (RH < 80%) by applying chemical composition data for the RI-based correction of the OPC-derived size spectra. We also demonstrate that ignoring the RI-based correction or using non-representative RI values can cause a substantial underestimation (~40%) or overestimation (~35%) of the calculated scattering, respectively.« less

  10. Stochasticity and efficiency of convection-dominated vs. SASI-dominated supernova explosions


    Cardall, Christian Y.; Budiardja, Reuben D.


    We present an initial report on 160 simulations of a highly simplified model of the post-bounce supernova environment in three position space dimensions (3D). We set different values of a parameter characterizing the impact of nuclear dissociation at the stalled shock in order to regulate the post-shock fluid velocity, thereby determining the relative importance of convection and the stationary accretion shock instability (SASI). While our convection-dominated runs comport with the paradigmatic notion of a `critical neutrino luminosity' for explosion at a given mass accretion rate (albeit with a nontrivial spread in explosion times just above threshold), the outcomes of our SASI-dominated runs are more stochastic: a sharp threshold critical luminosity is `smeared out' into a rising probability of explosion over amore » $$\\sim 20\\%$$ range of luminosity. We also find that the SASI-dominated models are able to explode with 3 to 4 times less efficient neutrino heating, indicating that progenitor properties, and fluid and neutrino microphysics, conducive to the SASI would make the neutrino-driven explosion mechanism more robust.« less

  11. Globular and Open Clusters Observed by SDSS/SEGUE: the Giant Stars


    Morrison, Heather L.; Ma, Zhibo; Clem, James L.; An, Deokkeun; Connor, Thomas; Schechtman-Rook, Andrew; Harding, Paul; Casagrande, Luca; Rockosi, Constance; Yanny, Brian; et al


    We present griz observations for the clusters M92, M13 and NGC 6791 and gr photometry for M71, Be 29 and NGC 7789. In addition we present new membership identifications for all these clusters, which have been observed spectroscopically as calibrators for the SDSS/SEGUE survey; this paper focuses in particular on the red giant branch stars in the clusters. In a number of cases, these giants were too bright to be observed in the normal SDSS survey operations, and we describe the procedure used to obtain spectra for these stars. For M71, also present a new variable reddening map and amore » new fiducial for the gr giant branch. For NGC 7789, we derived a transformation from Teff to g-r for giants of near solar abundance, using IRFM Teff measures of stars with good ugriz and 2MASS photometry and SEGUE spectra. The result of our analysis is a robust list of known cluster members with correctly dereddened and (if needed) transformed gr photometry for crucial calibration efforts for SDSS and SEGUE.« less

  12. Oscillations of a standing shock wave generated by the Richtmyer-Meshkov instability


    Mikaelian, Karnig O.


    In a typical Richtmyer-Meshkov experiment a fast moving flat shock strikes a stationary perturbed interface between fluids A and B creating a transmitted and a reflected shock, both of which are perturbed. We propose shock tube experiments in which the reflected shock is stationary in the laboratory. Such a standing perturbed shock undergoes well-known damped oscillations. We present the conditions required for producing such a standing shock wave, which greatly facilitates the measurement of the oscillations and their rate of damping. We define a critical density ratio Rcritical, in terms of the adiabatic indices of the two fluids, and amore » critical Mach number Mcriticals of the incident shock wave, which produces a standing reflected wave. If the initial density ratio R of the two fluids is less than Rcritical then a standing shock wave is possible at Ms=Mcriticals. Otherwise a standing shock is not possible and the reflected wave always moves in the direction opposite the incident shock. Examples are given for present-day operating shock tubes with sinusoidal or inclined interfaces. We consider the effect of viscosity, which affects the damping rate of the oscillations. Furthermore, we point out that nonlinear bubble and spike amplitudes depend relatively weakly on the viscosity of the fluids and that the interface area is a better diagnostic.« less

  13. Carbon nanofibers arrays: A novel tool for microdelivery of biomolecules to plants


    Davern, Sandra M.; McKnight, Timothy E.; Kalluri, Udaya C.; Standaert, Robert F.; Mirzadeh, Saed; Greenberg, Jean T.; Jelenska, Joanna; Shpak, Elena D.; Morrell-Falvey, Jennifer L.


    Effective methods for delivering bioprobes into the cells of intact plants are essential for investigating diverse biological processes. Increasing research on trees, such as Populus spp., for bioenergy applications is driving the need for techniques that work well with tree species. This report introduces vertically aligned carbon nanofiber (VACNF) arrays as a new tool for microdelivery of labeled molecules to Populus leaf tissue and whole plants. We demonstrated that VACNFs penetrate the leaf surface to deliver sub-microliter quantities of solution containing fluorescent or radiolabeled molecules into Populus leaf cells. Importantly, VACNFs proved to be gentler than abrasion with carborundum, amore » common way to introduce material into leaves. Unlike carborundum, VACNFs did not disrupt cell or tissue integrity, nor did they induce production of hydrogen peroxide, a typical wound response. We show that femtomole to picomole quantities of labeled molecules (fluorescent dyes, small proteins and dextran), ranging from 0.5–500 kDa, can be introduced by VACNFs, and we demonstrate the use of the approach to track delivered probes from their site of introduction on the leaf to distal plant regions. VACNF arrays thus offer an attractive microdelivery method for the introduction of biomolecules and other probes into trees and potentially other types of plants.« less

  14. FL V1.3

    Energy Science and Technology Software Center (OSTI)


    A library of utility classes for computer vision. Contains implementations of various well-known image processing techniques, such as interest point operators and region descriptors. Includes interfaces to various libraries for image and video I/O, as well as an interface to LAPACK/BLAS. FL was developed at the University of Illinois, Urbana-Champaign (UIUC) and released under an open source license. Version 1.2 was a maintenance release provided by SNL under the LGPL license. Version 1.3 is amore » maintenance release, containing the following changes: - Improved image format handling. Now handles strided and planar memory layouts and a wider range of pixel formats. - Improved image file I/O, including better support for metadata, a wider range of stored pixel types, and a couple of new file formats. - Improvements to DOG and SIFT, and efficiency improvements in low-level convolution. - Improvements to networking, including a generic TCP listener. - Various improvements to numerical processing. The HISTORY file included in the distribution contains a more detailed description of the changes.« less

  15. Measurement of the top-quark mass in the lepton+jets channel using a matrix element technique with the CDF II detector


    Aaltonen, T.


    A measurement of the top-quark mass is presented using Tevatron data from proton-antiproton collisions at center-of-mass energy ?s = 1.96 TeV collected with the CDF II detector. Events are selected from a sample of candidates for production of tt? pairs that decay into the lepton+jets channel. The top-quark mass is measured with an unbinned maximum likelihood method where the event probability density functions are calculated using signal and background matrix elements, as well as a set of parameterized jet-to-parton transfer functions. The likelihood function is maximized with respect to the top-quark mass, the signal fraction in the sample, and amorecorrection to the jet energy scale (JES) calibration of the calorimeter jets. The simultaneous measurement of the JES correction ({Delta}{sub JES}) amounts to an additional in situ jet energy calibration based on the known mass of the hadronically decaying W boson. Using the data sample of 578 lepton+jets candidate events, corresponding to 3.2 fb-1 of integrated luminosity, the top-quark mass is measured to be mt = 172.4 1.4 (stat + ?JES) 1.3 (syst) GeV/c2.less

  16. Optimizing Monitoring Designs under Alternative Objectives


    Gastelum, Jason A.; USA, Richland Washington; Porter, Ellen A.; USA, Richland Washington


    This paper describes an approach to identify monitoring designs that optimize detection of CO2 leakage from a carbon capture and sequestration (CCS) reservoir and compares the results generated under two alternative objective functions. The first objective function minimizes the expected time to first detection of CO2 leakage, the second more conservative objective function minimizes the maximum time to leakage detection across the set of realizations. The approach applies a simulated annealing algorithm that searches the solution space by iteratively mutating the incumbent monitoring design. The approach takes into account uncertainty by evaluating the performance of potential monitoring designs across amore » set of simulated leakage realizations. The approach relies on a flexible two-tiered signature to infer that CO2 leakage has occurred. This research is part of the National Risk Assessment Partnership, a U.S. Department of Energy (DOE) project tasked with conducting risk and uncertainty analysis in the areas of reservoir performance, natural leakage pathways, wellbore integrity, groundwater protection, monitoring, and systems level modeling.« less

  17. Magnetic properties of GdT2Zn20 (T = Fe, Co) investigated by x-ray diffraction and spectroscopy


    J. R. L. Mardegan; Fabbris, G.; Francoual, S.; Veiga, L. S. I.; Strempfer, J.; Haskel, D.; Ribeiro, R. A.; Avila, M. A.; Giles, C.


    In this study, we investigate the magnetic and electronic properties of the GdT2Zn20 (T=Fe and Co) compounds using x-ray resonant magnetic scattering (XRMS), x-ray absorption near-edge structure (XANES), and x-ray magnetic circular dichroism (XMCD). The XRMS measurements reveal that GdCo2Zn20 has a commensurate antiferromagnetic spin structure with a magnetic propagation vector →/τ = (12,12,12) below the Néel temperature (TN ~ 5.7 K). Only the Gd ions carry a magnetic moment forming an antiferromagnetic structure with magnetic representation Γ6. For the ferromagnetic GdFe2Zn20 compound, an extensive investigation was performed at low temperature and under magnetic field using XANES and XMCD. Amore » strong XMCD signal of about 12.5% and 9.7% is observed below the Curie temperature (TC ~ 85K) at the Gd L2 and L3 edges, respectively. In addition, a small magnetic signal of about 0.06% of the jump is recorded at the Zn K edge, suggesting that the Zn 4p states are spin polarized by the Gd 5d extended orbitals.« less

  18. Potentially biogenic carbon preserved in a 4.1 billion-year-old zircon


    Bell, Elizabeth A.; Boehnke, Patrick; Harrison, T. Mark; Mao, Wendy L.


    Here, evidence of life on Earth is manifestly preserved in the rock record. However, the microfossil record only extends to ~3.5 billion years (Ga), the chemofossil record arguably to ~3.8 Ga, and the rock record to 4.0 Ga. Detrital zircons from Jack Hills, Western Australia range in age up to nearly 4.4 Ga. From a population of over 10,000 Jack Hills zircons, we identified one >3.8-Ga zircon that contains primary graphite inclusions. Here, we report carbon isotopic measurements on these inclusions in a concordant, 4.10 ± 0.01-Ga zircon. We interpret these inclusions as primary due to their enclosure in amore » crack-free host as shown by transmission X-ray microscopy and their crystal habit. Their δ13CPDB of –24 ± 5‰ is consistent with a biogenic origin and may be evidence that a terrestrial biosphere had emerged by 4.1 Ga, or ~300 My earlier than has been previously proposed.« less

  19. A 6 kV arbitrary waveform generator for the Tevatron Electron Lens


    Pfeffer, H.; Saewert, G.


    This paper reports on a 6 kV modulator built and installed at Fermilab to drive the electron gun anode for the Tevatron Electron Lens (TEL). The TEL was built with the intention of shifting the individual (anti)proton bunch tunes to even out the tune spread among all 36 bunches with the desire of improving Tevatron integrated luminosity. This modulator is essentially a 6 kV arbitrary waveform generator that enables the TEL to define the electron beam intensity on a bunch-by-bunch basis. A voltage waveform is constructed having a 7 μs duration that corresponds to the tune shift requirements of amore » 12-bunch (anti)proton beam pulse train. This waveform is played out for any one or all three bunch trains in the Tevatron. The programmed waveform voltages transition to different levels at time intervals corresponding to the 395 ns bunch spacing. In addition, complex voltage waveforms can be played out at a sustained rate of 143 kHz over the full 6 kV output range. This paper describes the novel design of the inductive adder topology employing five transformers. It describes the design aspects that minimize switching losses for this multi-kilovolt, high repetition rate and high duty factor application.« less

  20. Unconventional transformation of spin Dirac phase across a topological quantum phase transition


    Xu, Su -Yang; Neupane, Madhab; Belopolski, Ilya; Liu, Chang; Alidoust, Nasser; Bian, Guang; Jia, Shuang; Landolt, Gabriel; Slomski, Batosz; Dil, J. Hugo; et al


    The topology of a topological material can be encoded in its surface states. These surface states can only be removed by a bulk topological quantum phase transition into a trivial phase. Here we use photoemission spectroscopy to image the formation of protected surface states in a topological insulator as we chemically tune the system through a topological transition. Surprisingly, we discover an exotic spin-momentum locked, gapped surface state in the trivial phase that shares many important properties with the actual topological surface state in anticipation of the change of topology. Using a spin-resolved measurement, we show that apart from amore » surface bandgap these states develop spin textures similar to the topological surface states well before the transition. Our results provide a general paradigm for understanding how surface states in topological phases arise from a quantum phase transition and are suggestive for the future realization of Weyl arcs, condensed matter supersymmetry and other fascinating phenomena in the vicinity of a quantum criticality.« less

  1. Nonlinear instabilities of multi-site breathers in Klein-Gordon lattices


    Cuevas-Maraver, Jesus; Kevrekidis, Panayotis G.; Pelinovsky, Dmitry E.


    Here, we explore the possibility of multi-site breather states in a nonlinear Klein–Gordon lattice to become nonlinearly unstable, even if they are found to be spectrally stable. The mechanism for this nonlinear instability is through the resonance with the wave continuum of a multiple of an internal mode eigenfrequency in the linearization of excited breather states. For the nonlinear instability, the internal mode must have its Krein signature opposite to that of the wave continuum. This mechanism is not only theoretically proposed, but also numerically corroborated through two concrete examples of the Klein–Gordon lattice with a soft (Morse) and amore » hard (Φ4) potential. Compared to the case of the nonlinear Schrödinger lattice, the Krein signature of the internal mode relative to that of the wave continuum may change depending on the period of the multi-site breather state. For the periods for which the Krein signatures of the internal mode and the wave continuum coincide, multi-site breather states are observed to be nonlinearly stable.« less

  2. Molecular sled is an eleven-amino acid vehicle facilitating biochemical interactions via sliding components along DNA


    Mangel, Walter F.; McGrath, William J.; Xiong, Kan; Graziano, Vito; Blainey, Paul C.


    Recently, we showed the adenovirus proteinase interacts productively with its protein substrates in vitro and in vivo in nascent virus particles via one-dimensional diffusion along the viral DNA. The mechanism by which this occurs has heretofore been unknown. We show sliding of these proteins along DNA occurs on a new vehicle in molecular biology, a ‘molecular sled’ named pVIc. This 11-amino acid viral peptide binds to DNA independent of sequence. pVIc slides on DNA, exhibiting the fastest one-dimensional diffusion constant, 26±1.8 × 106 (bp)2 s−1. pVIc is a ‘molecular sled,’ because it can slide heterologous cargos along DNA, for example, amore » streptavidin tetramer. Similar peptides, for example, from the C terminus of β-actin or NLSIII of the p53 protein, slide along DNA. Finally, characteristics of the ‘molecular sled’ in its milieu (virion, nucleus) have implications for how proteins in the nucleus of cells interact and imply a new form of biochemistry, one-dimensional biochemistry.« less

  3. Enhanced spin Seebeck effect signal due to spin-momentum locked topological surface states


    Jiang, Zilong; Chang, Cui -Zu; Masir, Massoud Ramezani; Tang, Chi; Xu, Yadong; Moodera, Jagadeesh S.; MacDonald, Allan H.; Shi, Jing


    Spin-momentum locking in protected surface states enables efficient electrical detection of magnon decay at a magnetic-insulator/topological-insulator heterojunction. Here we demonstrate this property using the spin Seebeck effect (SSE), that is, measuring the transverse thermoelectric response to a temperature gradient across a thin film of yttrium iron garnet, an insulating ferrimagnet, and forming a heterojunction with (BixSb1–x)2Te3, a topological insulator. The non-equilibrium magnon population established at the interface can decay in part by interactions of magnons with electrons near the Fermi energy of the topological insulator. When this decay channel is made active by tuning (BixSb1–x)2Te3 into a bulk insulator, amore » large electromotive force emerges in the direction perpendicular to the in-plane magnetization of yttrium iron garnet. Lastly, the enhanced, tunable SSE which occurs when the Fermi level lies in the bulk gap offers unique advantages over the usual SSE in metals and therefore opens up exciting possibilities in spintronics.« less

  4. In situ visualization of metallurgical reactions in nanoscale Cu/Sn diffusion couples


    Yin, Qiyue; Stach, Eric A.; Gao, Fan; Zhou, Guangwen; Gu, Zhiyong


    The Cu–Sn metallurgical soldering reaction in two-segmented Cu–Sn nanowires is visualized by in-situ transmission electron microscopy. By varying the relative lengths of Cu and Sn segments, we show that the metallurgical reaction starts at ~ 200 ° with the formation of a Cu–Sn solid solution for the Sn/Cu length ratio smaller than 1:5 while the formation of Cu–Sn intermetallic compounds (IMCs) for larger Sn/Cu length ratios. Upon heating the nanowires up to ~ 500 °C, two phase transformation pathways occur, η-Cu₆Sn₅ → ε-Cu₃Sn → δ-Cu₄₁Sn₁₁ for nanowires with a long Cu segment and η-Cu₆Sn₅ → ε-Cu₃Sn → γ-Cu₃Sn with amore » short Cu segment. The dynamic in situ TEM visualization of the evolution of Kirkendall voids demonstrates that Cu diffuses faster both in Sn and IMCs than that of Sn in Cu₃ and IMCs, which is the underlying cause of the dependence of the IMC formation and associated phase evolution on the relative lengths of the Cu and Sn segments.« less

  5. Enhanced thermoelectric performance in Cu-intercalated BiTeI by compensation weakening induced mobility improvement


    Wu, Lihua; Yang, Jiong; Chi, Miaofang; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui


    The low weighted carrier mobility has long been considered to be the key challenge for improvement of thermoelectric (TE) performance in BiTeI. The Rashba-effect-induced two-dimensional density of states in this bulk semiconductor is beneficial for thermopower enhancement, which makes it a prospective compound for TE applications. In this report, we show that intercalation of minor Cu-dopants can substantially alter the equilibria of defect reactions, selectively mediate the donor-acceptor compensation, and tune the defect concentration in the carrier conductive network. Consequently, the potential fluctuations responsible for electron scattering are reduced and the carrier mobility in BiTeI can be enhanced by amore » factor of two to three between 10 K and 300 K. The carrier concentration can also be optimized by tuning the Te/I composition ratio, leading to higher thermopower in this Rashba system. Cu-intercalation in BiTeI gives rise to higher power factor, slightly lower lattice thermal conductivity, and consequently improved figure of merit. Compared with pristine BiTe0.98I1.02, the TE performance in Cu0.05BiTeI reveals a 150% and 20% enhancement at 300 and 520 K, respectively. Ultimately, these results demonstrate that defect equilibria mediated by selective doping in complex TE and energy materials could be an effective approach to carrier mobility and performance optimization.« less

  6. Structural phase transition and phonon instability in Cu12Sb4S13


    May, Andrew F.; Delaire, Olivier A.; Niedziela, Jennifer L.; Lara-Curzio, Edgar; Susner, Michael A.; Abernathy, Douglas L.; Kirkham, Melanie J.; McGuire, Michael A.


    In this study, a structural phase transition has been discovered in the synthetic tetrahedrite Cu12Sb4S13 at approximately 88 K. Upon cooling, the material transforms from its known cubic symmetry to a tetragonal unit cell that is characterized by an in-plane ordering that leads to a doubling of the unit cell volume. Specific heat capacity measurements demonstrate a hysteresis of more than two degrees in the associated anomaly. A similar hysteresis was observed in powder x-ray diffraction measurements, which also indicate a coexistence of the two phases, and together these results suggest a first-order transition. This structural transition coincides with amore » recently-reported metal-insulator transition, and the structural instability is related to the very low thermal conductivity κ in these materials. Inelastic neutron scattering was used to measure the phonon density of states in Cu12Sb4S13 and Cu10Zn2Sb4S13, both of which possess a localized, low-energy phonon mode associated with strongly anharmonic copper displacements that suppress κ. In Cu12Sb4S13, signatures of the phase transition are observed in the temperature dependence of the localized mode, which disappears at the structural transition. In contrast, in the cubic Zn-doped material, the mode is at slightly higher-energy but observable for all temperatures, though it softens upon cooling.« less

  7. Limits to dark matter annihilation cross-section from a combined analysis of MAGIC and Fermi-LAT observations of dwarf satellite galaxies


    Ahnen, M. L.


    Here, we present the first joint analysis of gamma-ray data from the MAGIC Cherenkov telescopes and the Fermi Large Area Telescope (LAT) to search for gamma-ray signals from dark matter annihilation in dwarf satellite galaxies. We combine 158 hours of Segue 1 observations with MAGIC with 6-year observations of 15 dwarf satellite galaxies by the Fermi-LAT. We obtain limits on the annihilation cross-section for dark matter particle masses between 10 GeV and 100 TeV - the widest mass range ever explored by a single gamma-ray analysis. These limits improve on previously published Fermi-LAT and MAGIC results by up to amore » factor of two at certain masses. Our new inclusive analysis approach is completely generic and can be used to perform a global, sensitivity-optimized dark matter search by combining data from present and future gamma-ray and neutrino detectors.« less

  8. Identifying the Root Causes of Wait States in Large-Scale Parallel Applications


    Böhme, David; Geimer, Markus; Arnold, Lukas; Voigtlaender, Felix; Wolf, Felix


    Driven by growing application requirements and accelerated by current trends in microprocessor design, the number of processor cores on modern supercomputers is increasing from generation to generation. However, load or communication imbalance prevents many codes from taking advantage of the available parallelism, as delays of single processes may spread wait states across the entire machine. Moreover, when employing complex point-to-point communication patterns, wait states may propagate along far-reaching cause-effect chains that are hard to track manually and that complicate an assessment of the actual costs of an imbalance. Building on earlier work by Meira Jr. et al., we present amore » scalable approach that identifies program wait states and attributes their costs in terms of resource waste to their original cause. Ultimately, by replaying event traces in parallel both forward and backward, we can identify the processes and call paths responsible for the most severe imbalances even for runs with hundreds of thousands of processes.« less

  9. Smart distribution systems


    Jiang, Yazhou; Liu, Chen -Ching; Xu, Yin


    The increasing importance of system reliability and resilience is changing the way distribution systems are planned and operated. To achieve a distribution system self-healing against power outages, emerging technologies and devices, such as remote-controlled switches (RCSs) and smart meters, are being deployed. The higher level of automation is transforming traditional distribution systems into the smart distribution systems (SDSs) of the future. The availability of data and remote control capability in SDSs provides distribution operators with an opportunity to optimize system operation and control. In this paper, the development of SDSs and resulting benefits of enhanced system capabilities are discussed. Amore » comprehensive survey is conducted on the state-of-the-art applications of RCSs and smart meters in SDSs. Specifically, a new method, called Temporal Causal Diagram (TCD), is used to incorporate outage notifications from smart meters for enhanced outage management. To fully utilize the fast operation of RCSs, the spanning tree search algorithm is used to develop service restoration strategies. Optimal placement of RCSs and the resulting enhancement of system reliability are discussed. Distribution system resilience with respect to extreme events is presented. Furthermore, test cases are used to demonstrate the benefit of SDSs. Active management of distributed generators (DGs) is introduced. Future research in a smart distribution environment is proposed.« less

  10. A validated model to predict microalgae growth in outdoor pond cultures subjected to fluctuating light intensities and water temperatures


    Huesemann, Michael H.; Crowe, Braden J.; Waller, Peter; Chavis, Aaron R.; Hobbs, Samuel J.; Edmundson, Scott J.; Wigmosta, Mark S.


    Here, a microalgae biomass growth model was developed for screening novel strains for their potential to exhibit high biomass productivities under nutrient-replete conditions in outdoor ponds subjected to fluctuating light intensities and water temperatures. Growth is modeled by first estimating the light attenuation by biomass according to a scatter-corrected Beer-Lambert Law, and then calculating the specific growth rate in discretized culture volume slices that receive declining light intensities due to attenuation. The model requires the following experimentally determined strain-specific input parameters: specific growth rate as a function of light intensity and temperature, biomass loss rate in the dark as amore » function of temperature and average light intensity during the preceding light period, and the scatter-corrected biomass light absorption coefficient. The model was successful in predicting the growth performance and biomass productivity of three different microalgae species (Chlorella sorokiniana, Nannochloropsis salina, and Picochlorum sp.) in raceway pond cultures (batch and semi-continuous) subjected to diurnal sunlight intensity and water temperature variations. Model predictions were moderately sensitive to minor deviations in input parameters. To increase the predictive power of this and other microalgae biomass growth models, a better understanding of the effects of mixing-induced rapid light dark cycles on photo-inhibition and short-term biomass losses due to dark respiration in the aphotic zone of the pond is needed.« less

  11. Development of ODS FeCrAl for compatibility in fusion and fission energy applications


    Pint, Bruce A.; Dryepondt, Sebastien N.; Unocic, Kinga A.; Hoelzer, David T.


    In this paper, oxide dispersion strengthened (ODS) FeCrAl alloys with 12–15% Cr are being evaluated for improved compatibility with Pb-Li for a fusion energy application and with high temperature steam for a more accident-tolerant light water reactor fuel cladding application. A 12% Cr content alloy showed low mass losses in static Pb-Li at 700°C, where a LiAlO2 surface oxide formed and inhibited dissolution into the liquid metal. All the evaluated compositions formed a protective scale in steam at 1200°C, which is not possible with ODS FeCr alloys. However, most of the compositions were not protective at 1400°C, which is amore » general and somewhat surprising problem with ODS FeCrAl alloys that is still being studied. More work is needed to optimize the alloy composition, microstructure and oxide dispersion, but initial promising tensile and creep results have been obtained with mixed oxide additions, i.e. Y2O3 with ZrO2, HfO2 or TiO2.« less

  12. A unified parameterization of clouds and turbulence using CLUBB and subcolumns in the Community Atmosphere Model


    Thayer-Calder, K.; Gettelman, A.; Craig, C.; Goldhaber, S.; Bogenschutz, P. A.; Chen, C.-C.; Morrison, H.; Höft, J.; Raut, E.; Griffin, B. M.; et al


    Most global climate models parameterize separate cloud types using separate parameterizations. This approach has several disadvantages, including obscure interactions between parameterizations and inaccurate triggering of cumulus parameterizations. Alternatively, a unified cloud parameterization uses one equation set to represent all cloud types. Such cloud types include stratiform liquid and ice cloud, shallow convective cloud, and deep convective cloud. Vital to the success of a unified parameterization is a general interface between clouds and microphysics. One such interface involves drawing Monte Carlo samples of subgrid variability of temperature, water vapor, cloud liquid, and cloud ice, and feeding the sample points into amore » microphysics scheme. This study evaluates a unified cloud parameterization and a Monte Carlo microphysics interface that has been implemented in the Community Atmosphere Model (CAM) version 5.3. Results describing the mean climate and tropical variability from global simulations are presented. The new model shows a degradation in precipitation skill but improvements in short-wave cloud forcing, liquid water path, long-wave cloud forcing, precipitable water, and tropical wave simulation. Also presented are estimations of computational expense and investigation of sensitivity to number of subcolumns.« less

  13. A unified parameterization of clouds and turbulence using CLUBB and subcolumns in the Community Atmosphere Model


    Thayer-Calder, K.; Gettelman, A.; Craig, C.; Goldhaber, S.; Bogenschutz, P. A.; Chen, C.-C.; Morrison, H.; Höft, J.; Raut, E.; Griffin, B. M.; et al


    Most global climate models parameterize separate cloud types using separate parameterizations. This approach has several disadvantages, including obscure interactions between parameterizations and inaccurate triggering of cumulus parameterizations. Alternatively, a unified cloud parameterization uses one equation set to represent all cloud types. Such cloud types include stratiform liquid and ice cloud, shallow convective cloud, and deep convective cloud. Vital to the success of a unified parameterization is a general interface between clouds and microphysics. One such interface involves drawing Monte Carlo samples of subgrid variability of temperature, water vapor, cloud liquid, and cloud ice, and feeding the sample points into amore » microphysics scheme. This study evaluates a unified cloud parameterization and a Monte Carlo microphysics interface that has been implemented in the Community Atmosphere Model (CAM) version 5.3. Model computational expense is estimated, and sensitivity to the number of subcolumns is investigated. Results describing the mean climate and tropical variability from global simulations are presented. The new model shows a degradation in precipitation skill but improvements in shortwave cloud forcing, liquid water path, long-wave cloud forcing, precipitable water, and tropical wave simulation.« less

  14. RACORO continental boundary layer cloud investigations. 3. Separation of parameterization biases in single-column model CAM5 simulations of shallow cumulus


    Lin, Wuyin; Liu, Yangang; Vogelmann, Andrew M.; Fridlind, Ann; Endo, Satoshi; Song, Hua; Feng, Sha; Toto, Tami; Li, Zhijin; Zhang, Minghua


    Climatically important low-level clouds are commonly misrepresented in climate models. The FAst-physics System TEstbed and Research (FASTER) project has constructed case studies from the Atmospheric Radiation Measurement (ARM) Climate Research Facility's Southern Great Plain site during the RACORO aircraft campaign to facilitate research on model representation of boundary-layer clouds. This paper focuses on using the single-column Community Atmosphere Model version 5 (SCAM5) simulations of a multi-day continental shallow cumulus case to identify specific parameterization causes of low-cloud biases. Consistent model biases among the simulations driven by a set of alternative forcings suggest that uncertainty in the forcing plays only amore » relatively minor role. In-depth analysis reveals that the model's shallow cumulus convection scheme tends to significantly under-produce clouds during the times when shallow cumuli exist in the observations, while the deep convective and stratiform cloud schemes significantly over-produce low-level clouds throughout the day. The links between model biases and the underlying assumptions of the shallow cumulus scheme are further diagnosed with the aid of large-eddy simulations and aircraft measurements, and by suppressing the triggering of the deep convection scheme. It is found that the weak boundary layer turbulence simulated is directly responsible for the weak cumulus activity and the simulated boundary layer stratiform clouds. Increased vertical and temporal resolutions are shown to lead to stronger boundary layer turbulence and reduction of low-cloud biases.« less

  15. Mapping suitability areas for concentrated solar power plants using remote sensing data


    Omitaomu, Olufemi A.; Singh, Nagendra; Bhaduri, Budhendra L.


    The political push to increase power generation from renewable sources such as solar energy requires knowing the best places to site new solar power plants with respect to the applicable regulatory, operational, engineering, environmental, and socioeconomic criteria. Therefore, in this paper, we present applications of remote sensing data for mapping suitability areas for concentrated solar power plants. Our approach uses digital elevation model derived from NASA s Shuttle Radar Topographic Mission (SRTM) at a resolution of 3 arc second (approx. 90m resolution) for estimating global solar radiation for the study area. Then, we develop a computational model built on amore » Geographic Information System (GIS) platform that divides the study area into a grid of cells and estimates site suitability value for each cell by computing a list of metrics based on applicable siting requirements using GIS data. The computed metrics include population density, solar energy potential, federal lands, and hazardous facilities. Overall, some 30 GIS data are used to compute eight metrics. The site suitability value for each cell is computed as an algebraic sum of all metrics for the cell with the assumption that all metrics have equal weight. Finally, we color each cell according to its suitability value. Furthermore, we present results for concentrated solar power that drives a stream turbine and parabolic mirror connected to a Stirling Engine.« less

  16. Application of Bayes' theorem for pulse shape discrimination


    Marleau, Peter; Monterial, Mateusz; Clarke, Shaun; Pozzi, Sara


    A Bayesian approach is proposed for pulse shape discrimination of photons and neutrons in liquid organic scinitillators. Instead of drawing a decision boundary, each pulse is assigned a photon or neutron confidence probability. In addition, this allows for photon and neutron classification on an event-by-event basis. The sum of those confidence probabilities is used to estimate the number of photon and neutron instances in the data. An iterative scheme, similar to an expectation-maximization algorithm for Gaussian mixtures, is used to infer the ratio of photons-to-neutrons in each measurement. Therefore, the probability space adapts to data with varying photon-to-neutron ratios. Amore » time-correlated measurement of Am–Be and separate measurements of 137Cs, 60Co and 232Th photon sources were used to construct libraries of neutrons and photons. These libraries were then used to produce synthetic data sets with varying ratios of photons-to-neutrons. Probability weighted method that we implemented was found to maintain neutron acceptance rate of up to 90% up to photon-to-neutron ratio of 2000, and performed 9% better than the decision boundary approach. Furthermore, the iterative approach appropriately changed the probability space with an increasing number of photons which kept the neutron population estimate from unrealistically increasing.« less

  17. Magnetoelectric domain wall dynamics and its implications for magnetoelectric memory


    Belashchenko, K. D.; Tchernyshyov, O.; Kovalev, Alexey A.; Tretiakov, O. A.


    Domain wall dynamics in a magnetoelectric antiferromagnet is analyzed, and its implications for magnetoelectric memory applications are discussed. Cr2O3 is used in the estimates of the materials parameters. It is found that the domain wall mobility has a maximum as a function of the electric field due to the gyrotropic coupling induced by it. In Cr2O3, the maximal mobility of 0.1 m/(s Oe) is reached at E≈0.06 V/nm. Fields of this order may be too weak to overcome the intrinsic depinning field, which is estimated for B-doped Cr2O3. These major drawbacks for device implementation can be overcome by applying amore » small in-plane shear strain, which blocks the domain wall precession. Domain wall mobility of about 0.7 m/(s Oe) can then be achieved at E = 0.2 V/nm. Furthermore, a split-gate scheme is proposed for the domain-wall controlled bit element; its extension to multiple-gate linear arrays can offer advantages in memory density, programmability, and logic functionality.« less

  18. High-Energy Density science at the Linac Coherent Light Source


    Glenzer, S. H.; Fletcher, L. B.; Hastings, J. B.


    The Matter in Extreme Conditions end station at the Linac Coherent Light Source holds great promise for novel pump-probe experiments to make new discoveries in high- energy density science. Recently, our experiments have demonstrated the first spectrally- resolved measurements of plasmons using a seeded 8-keV x-ray laser beam. Forward x-ray Thomson scattering spectra from isochorically heated solid aluminum show a well-resolved plasmon feature that is down-shifted in energy by 19 eV from the incident 8 keV elastic scattering feature. In this spectral range, the simultaneously measured backscatter spectrum shows no spectral features indicating observation of collective plasmon oscillations on amore » scattering length comparable to the screening length. Moreover, this technique is a prerequisite for Thomson scattering measurements in compressed matter where the plasmon shift is a sensitive function of the free electron density and where the plasmon intensity provides information on temperature.« less

  19. Cosmic Reionization On Computers: Numerical and Physical Convergence


    Gnedin, Nickolay Y.


    In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers (CROC) project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce amore » weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, like stellar masses and metallicities. Yet other properties of model galaxies, for example, their HI masses, are recovered in the weakly converged runs only within a factor of two.« less

  20. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys


    Zhang, Z. W.; Yao, L.; Wang, X. -L.; Miller, M. K.


    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. We report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using amore » combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters.« less

  1. Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy


    Ogata, Hideaki; Krämer, Tobias; Wang, Hongxin; Schilter, David; Pelmenschikov, Vladimir; van Gastel, Maurice; Neese, Frank; Rauchfuss, Thomas B.; Gee, Leland B.; Scott, Aubrey D.; et al


    The metabolism of many anaerobes relies on [NiFe]-hydrogenases, whose characterization when bound to substrates has proven non-trivial. Presented here is direct evidence for a hydride bridge in the active site of the 57Fe-labelled fully reduced Ni-R form of Desulfovibrio vulgaris Miyazaki F [NiFe]-hydrogenase. A unique ‘wagging’ mode involving H- motion perpendicular to the Ni(μ-H)57Fe plane was studied using 57Fe-specific nuclear resonance vibrational spectroscopy and density functional theory (DFT) calculations. On Ni(μ-D)57Fe deuteride substitution, this wagging causes a characteristic perturbation of Fe–CO/CN bands. Spectra have been interpreted by comparison with Ni(μ-H/D)57Fe enzyme mimics [(dppe)Ni(μ-pdt)(μ-H/D)57Fe(CO)3]+ and DFT calculations, which collectively indicate amore » low-spin Ni(II)(μ-H)Fe(II) core for Ni-R, with H- binding Ni more tightly than Fe. Lastly, the present methodology is also relevant to characterizing Fe–H moieties in other important natural and synthetic catalysts.« less

  2. In situ characterization of silver nanoparticle synthesis in maltodextrin supramolecular structures


    Bell, Nelson S.; Dunphy, Darren R.; Lambert, Timothy N.; Lu, Ping; Boyle, Timothy J.


    In this study, the use of maltodextrin supramolecular structures (MD SMS) as a reducing agent and colloidal stabilizing agent for the synthesis of Ag nanoparticles (Ag NPs) identified three key points. First, the maltodextrin (MD) solutions are effective in the formation of well-dispersed Ag NPs utilizing alkaline solution conditions, with the resulting Ag NPs ranging in size from 5 to 50 nm diameter. Second, in situ characterization by Raman spectroscopy and small angle X-ray scattering (SAXS) are consistent with initial nucleation of Ag NPs within the MD SMS up to a critical size of ca. 1 nm, followed by amore » transition to more rapid growth by aggregation and fusion between MD SMS, similar to micelle aggregation reactions. Third, the stabilization of larger Ag NPs by adsorbed MD SMS is similar to hemi-micelle stabilization, and monomodal size distributions are proposed to relate to integer surface coverage of the Ag NPs. Conditions were identified for preparing Ag NPs with monomodal distributions centered at 30–35 nm Ag NPs.« less

  3. Phosphorylation and Methylation of Proteasomal Proteins of the HaloarcheonHaloferax volcanii


    Humbard, Matthew A.; Reuter, Christopher J.; Zuobi-Hasona, Kheir; Zhou, Guangyin; Maupin-Furlow, Julie A.


    Proteasomes are composed of 20S core particles (CPs) of?- and?-type subunits that associate with regulatory particle AAA ATPases such as the proteasome-activating nucleotidase (PAN) complexes of archaea. In this study, the roles and additional sites of post-translational modification of proteasomes were investigated using the archaeonHaloferax volcaniias a model. Indicative of phosphorylation, phosphatase-sensitive isoforms of?1and?2were detected by 2-DE immunoblot. To map these and other potential sites of post-translational modification, proteasomes were purified and analyzed by tandem mass spectrometry (MS/MS). Using this approach, several phosphosites were mapped including?1Thr147,?2 Thr13/Ser14 and PAN-A Ser340. Multiple methylation sites were also mapped to?1, thus, revealing amorenew type of proteasomal modification. Probing the biological role of?1and PAN-A phosphorylation by site-directed mutagenesis revealed dominant negative phenotypes for cell viability and/or pigmentation for?1variants including Thr147Ala, Thr158Ala and Ser58Ala. AnH. volcaniiRio1p Ser/Thr kinase homolog was purified and shown to catalyze autophosphorylation and phosphotransfer to?1. The?1variants in Thr and Ser residues that displayed dominant negative phenotypes were significantly reduced in their ability to accept phosphoryl groups from Rio1p, thus, providing an important link between cell physiology and proteasomal phosphorylation.less

  4. Large-volume flux closure during plasmoid-mediated reconnection in coaxial helicity injection


    Ebrahimi, F.; Raman, R.


    A large-volume flux closure during transient coaxial helicity injection (CHI) in NSTX-U is demonstrated through resistive magnetohydrodynamics (MHD) simulations. Several major improvements, including the improved positioning of the divertor poloidal field coils, are projected to improve the CHI start-up phase in NSTX-U. Simulations in the NSTX-U configuration with constant in time coil currents show that with strong flux shaping the injected open field lines (injector flux) rapidly reconnect and form large volume of closed flux surfaces. This is achieved by driving parallel current in the injector flux coil and oppositely directed currents in the flux shaping coils to form amore » narrow injector flux footprint and push the injector flux into the vessel. As the helicity and plasma are injected into the device, the oppositely directed field lines in the injector region are forced to reconnect through a local Sweet-Parker type reconnection, or to spontaneously reconnect when the elongated current sheet becomes MHD unstable to form plasmoids. In these simulations for the first time, it is found that the closed flux is over 70% of the initial injector flux used to initiate the discharge. Furthermore, these results could work well for the application of transient CHI in devices that employ super conducting coils to generate and sustain the plasma equilibrium.« less

  5. The La-related protein 1-specific domain repurposes HEAT-like repeats to directly bind a 5'TOP sequence


    Lahr, Roni M.; Mack, Seshat M.; Heroux, Annie; Blagden, Sarah P.; Bousquet-Antonelli, Cecile; Deragon, Jean -Marc; Berman, Andrea J.


    La-related protein 1 (LARP1) regulates the stability of many mRNAs. These include 5'TOPs, mTOR-kinase responsive mRNAs with pyrimidine-rich 5' UTRs, which encode ribosomal proteins and translation factors. We determined that the highly conserved LARP1-specific C-terminal DM15 region of human LARP1 directly binds a 5'TOP sequence. The crystal structure of this DM15 region refined to 1.86 Å resolution has three structurally related and evolutionarily conserved helix-turn-helix modules within each monomer. These motifs resemble HEAT repeats, ubiquitous helical protein-binding structures, but their sequences are inconsistent with consensus sequences of known HEAT modules, suggesting this structure has been repurposed for RNA interactions. Amore » putative mTORC1-recognition sequence sits within a flexible loop C-terminal to these repeats. We also present modelling of pyrimidine-rich single-stranded RNA onto the highly conserved surface of the DM15 region. Ultimately, these studies lay the foundation necessary for proceeding toward a structural mechanism by which LARP1 links mTOR signalling to ribosome biogenesis.« less

  6. Structures of Escherichia coli DNA adenine methyltransferase (Dam) in complex with a non-GATC sequence: Potential implications for methylation-independent transcriptional repression


    Horton, John R.; Zhang, Xing; Blumenthal, Robert M.; Cheng, Xiaodong


    DNA adenine methyltransferase (Dam) is widespread and conserved among the γ-proteobacteria. Methylation of the Ade in GATC sequences regulates diverse bacterial cell functions, including gene expression, mismatch repair and chromosome replication. Dam also controls virulence in many pathogenic Gram-negative bacteria. An unexplained and perplexing observation about Escherichia coli Dam (EcoDam) is that there is no obvious relationship between the genes that are transcriptionally responsive to Dam and the promoter-proximal presence of GATC sequences. Here, we demonstrate that EcoDam interacts with a 5-base pair non-cognate sequence distinct from GATC. The crystal structure of a non-cognate complex allowed us to identify amore » DNA binding element, GTYTA/TARAC (where Y = C/T and R = A/G). This element immediately flanks GATC sites in some Dam-regulated promoters, including the Pap operon which specifies pyelonephritis-associated pili. In addition, Dam interacts with near-cognate GATC sequences (i.e. 3/4-site ATC and GAT). All together, these results imply that Dam, in addition to being responsible for GATC methylation, could also function as a methylation-independent transcriptional repressor.« less

  7. High resolution spectroscopic study of BeΛ10


    Gogami, T.; Chen, C.; Kawama, D.; Achenbach, P.; Ahmidouch, A.; Albayrak, I.; Androic, D.; Asaturyan, A.; Asaturyan, R.; Ates, O.; et al


    Spectroscopy of amore » $$^{10}_{\\Lambda}$$Be hypernucleus was carried out at JLab Hall C using the $$(e,e^{\\prime}K^{+})$$ reaction. A new magnetic spectrometer system (SPL+HES+HKS), specifically designed for high resolution hypernuclear spectroscopy, was used to obtain an energy spectrum with a resolution of 0.78 MeV (FWHM). The well-calibrated spectrometer system of the present experiment using the $$p(e,e^{\\prime}K^{+})\\Lambda,\\Sigma^{0}$$ reactions allowed us to determine the energy levels, and the binding energy of the ground state peak (mixture of 1$$^{-}$$ and 2$$^{-}$$ states) was obtained to be B$$_{\\Lambda}$$=8.55$$\\pm$$0.07(stat.)$$\\pm$$0.11(sys.) MeV. Furthermore, the result indicates that the ground state energy is shallower than that of an emulsion study by about 0.5 MeV which provides valuable experimental information on charge symmetry breaking effect in the $$\\Lambda N$$ interaction.« less

  8. CP violation in heavy MSSM Higgs scenarios


    Carena, M.; Ellis, J.; Lee, J. S.; Pilaftsis, A.; Wagner, C. E. M.


    We introduce and explore new heavy Higgs scenarios in the Minimal Supersymmetric Standard Model (MSSM) with explicit CP violation, which have important phenomenological implications that may be testable at the LHC. For soft supersymmetry-breaking scales MS above a few TeV and a charged Higgs boson mass MH+ above a few hundred GeV, new physics effects including those from explicit CP violation decouple from the light Higgs boson sector. However, such effects can significantly alter the phenomenology of the heavy Higgs bosons while still being consistent with constraints from low-energy observables, for instance electric dipole moments. To consider scenarios with amore » charged Higgs boson much heavier than the Standard Model (SM) particles but much lighter than the supersymmetric particles, we revisit previous calculations of the MSSM Higgs sector. We compute the Higgs boson masses in the presence of CP violating phases, implementing improved matching and renormalization-group (RG) effects, as well as two-loop RG effects from the effective two-Higgs Doublet Model (2HDM) scale MH± to the scale MS. Here, we illustrate the possibility of non-decoupling CP-violating effects in the heavy Higgs sector using new benchmark scenarios named.« less

  9. Laser acceleration of protons using multi-ion plasma gaseous targets


    Liu, Tung -Chang; Shao, Xi; Liu, Chuan -Sheng; Eliasson, Bengt; W. T. Hill, III; Wang, Jyhpyng; Chen, Shih -Hung


    We present a theoretical and numerical study of a novel acceleration scheme by applying a combination of laser radiation pressure and shielded Coulomb repulsion in laser acceleration of protons in multi-species gaseous targets. By using a circularly polarized CO₂ laser pulse with a wavelength of 10 μm—much greater than that of a Ti: Sapphire laser—the critical density is significantly reduced, and a high-pressure gaseous target can be used to achieve an overdense plasma. This gives us a larger degree of freedom in selecting the target compounds or mixtures, as well as their density and thickness profiles. By impinging such amore » laser beam on a carbon–hydrogen target, the gaseous target is first compressed and accelerated by radiation pressure until the electron layer disrupts, after which the protons are further accelerated by the electron-shielded carbon ion layer. An 80 MeV quasi-monoenergetic proton beam can be generated using a half-sine shaped laser beam with a peak power of 70 TW and a pulse duration of 150 wave periods.« less

  10. Development of nanosecond time-resolved infrared detection at the LEAF pulse radiolysis facility


    Grills, David C.; Farrington, Jaime A.; Layne, Bobby H.; Preses, Jack M.; Bernstein, Herbert J.; Wishart, James F.


    When coupled with transient absorption spectroscopy, pulse radiolysis, which utilizes high-energy electron pulses from an accelerator, is a powerful tool for investigating the kinetics and thermodynamics of a wide range of radiation-induced redox and electron transfer processes. The majority of these investigations detect transient species in the UV, visible, or near-IR spectral regions. Unfortunately, the often-broad and featureless absorption bands in these regions can make the definitive identification of intermediates difficult. Time-resolved vibrational spectroscopy would offer much improved structural characterization, but has received only limited application in pulse radiolysis. In this paper, we describe in detail the development of amore » unique nanosecond time-resolved infrared (TRIR) detection capability for condensed-phase pulse radiolysis on a new beam line at the LEAF facility of Brookhaven National Laboratory. The system makes use of a suite of high-power, continuous wave external-cavity quantum cascade lasers as the IR probe source, with coverage from 2330-1051 cm⁻¹. The response time of the TRIR detection setup is ~40 ns, with a typical sensitivity of ~100 µOD after 4-8 signal averages using a dual-beam probe/reference normalization detection scheme. As a result, this new detection method has enabled mechanistic investigations of a range of radiation-induced chemical processes, some of which are highlighted here.« less

  11. Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu₂As₂ and α – BaCu₂Sb₂


    Wu, S. F.; Richard, P.; van Roekeghem, A.; Nie, S. M.; Miao, H.; Xu, N.; Qian, T.; Saparov, B.; Fang, Z.; Biermann, S.; et al


    We use angle-resolved photoemission spectroscopy to extract the band dispersion and the Fermi surface of BaCu₂As₂ and α - BaCu₂Sb₂. While the Cu 3d bands in both materials are located around 3.5 eV below the Fermi level, the low-energy photoemission intensity mainly comes from As 4p states, suggesting a completely filled Cu 3d shell. The splitting of the As 3d core levels and the lack of pronounced three-dimensionality in the measured band structure of BaCu₂As₂ indicate a surface state likely induced by the cleavage of this material in the collapsed tetragonal phase, which is consistent with our observation of amore » Cu⁺¹ oxidation state. However, the observation of Cu states at similar energy in α - BaCu₂Sb₂ without the pnictide-pnictide interlayer bonding characteristic of the collapsed tetragonal phase suggests that the short interlayer distance in BaCu₂As₂ follows from the stability of the Cu⁺¹ rather than the other way around. Our results confirm the prediction that BaCu₂As₂ is an sp metal with weak electronic correlations.« less

  12. Highly relativistic radiation belt electron acceleration, transport, and loss: Large solar storm events of March and June 2015


    Baker, Daniel N.; Jaynes, A. N.; Kanekal, S. G.; Foster, J. C.; Erickson, P. J.; Fennell, J. F.; Blake, J. B.; Zhao, H.; Li, X.; Elkington, S. R.; et al


    Two of the largest geomagnetic storms of the last decade were witnessed in 2015. On 17 March 2015, a coronal mass ejection-driven event occurred with a Dst (storm time ring current index) value reaching –223 nT. On 22 June 2015 another strong storm (Dst reaching –204 nT) was recorded. These two storms each produced almost total loss of radiation belt high-energy (E ≳ 1 MeV) electron fluxes. Following the dropouts of radiation belt fluxes there were complex and rather remarkable recoveries of the electrons extending up to nearly 10 MeV in kinetic energy. The energized outer zone electrons showed amore » rich variety of pitch angle features including strong “butterfly” distributions with deep minima in flux at α = 90°. However, despite strong driving of outer zone earthward radial diffusion in these storms, the previously reported “impenetrable barrier” at L ≈ 2.8 was pushed inward, but not significantly breached, and no E ≳ 2.0 MeV electrons were seen to pass through the radiation belt slot region to reach the inner Van Allen zone. Altogether, these intense storms show a wealth of novel features of acceleration, transport, and loss that are demonstrated in the present detailed analysis.« less

  13. Flash X-Ray measurements on the shock-induced dispersal of a dense particle curtain


    Wagner, Justin L.; Kearney, Sean P.; Beresh, Steven J.; DeMauro, Edward Paisley; Pruett, Brian Owen Matthew


    The interaction of a Mach 1.67 shock wave with a dense particle curtain is quantified using flash radiography. These new data provide a view of particle transport inside a compressible, dense gas–solid flow of high optical opacity. The curtain, composed of 115-µm glass spheres, initially spans 87 % of the test section width and has a streamwise thickness of about 2 mm. Radiograph intensities are converted to particle volume fraction distributions using the Beer–Lambert law. The mass in the particle curtain, as determined from the X-ray data, is in reasonable agreement with that given from a simpler method using amore » load cell and particle imaging. Following shock impingement, the curtain propagates downstream and the peak volume fraction decreases from about 23 to about 4 % over a time of 340 µs. The propagation occurs asymmetrically, with the downstream side of the particle curtain experiencing a greater volume fraction gradient than the upstream side, attributable to the dependence of particle drag on volume fraction. Bulk particle transport is quantified from the time-dependent center of mass of the curtain. Furthermore, the bulk acceleration of the curtain is shown to be greater than that predicted for a single 115-µm particle in a Mach 1.67 shock-induced flow.« less

  14. Heat capacity of the site-diluted spin dimer system Ba₃(Mn1-xVx)₂O₈


    Samulon, E. C.; Shapiro, M. C.; Fisher, I. R.


    Heat-capacity and susceptibility measurements have been performed on the diluted spin dimer compound Ba₃(Mn1-xVx)₂O₈. The parent compound Ba₃Mn₂O₈ is a spin dimer system based on pairs of antiferromagnetically coupled S=1, 3d² Mn⁵⁺ ions such that the zero-field ground state is a product of singlets. Substitution of nonmagnetic S=0, 3d⁰ V⁵⁺ ions leads to an interacting network of unpaired Mn moments, the low-temperature properties of which are explored in the limit of small concentrations 0≤x≤0.05. The zero-field heat capacity of this diluted system reveals a progressive removal of magnetic entropy over an extended range of temperatures, with no evidence for amore » phase transition. The concentration dependence does not conform to expectations for a spin-glass state. Rather, the data suggest a low-temperature random singlet phase, reflecting the hierarchy of exchange energies found in this system.« less

  15. Deformation localization and dislocation channel dynamics in neutron-irradiated austenitic stainless steels


    Gussev, Maxim N.; Field, Kevin G.; Busby, Jeremy T.


    We investigated dynamics of deformation localization and dislocation channel formation in situ in a neutron irradiated AISI 304 austenitic stainless steel and a model 304-based austenitic alloy by combining several analytical techniques including optic microscopy and laser confocal microscopy, scanning electron microscopy, electron backscatter diffraction and transmission electron microscopy. Channel formation was observed at 70% of the formal tensile yield stress for both alloys. It was shown that triple junction points do not always serve as a source of dislocation channels; at stress levels below the yield stress, channels often formed near the middle of the grain boundary. For amore » single grain, the role of elastic stiffness value (Young modulus) in the channel formation was analyzed; it was shown that in the irradiated 304 steels the initial channels appeared in soft grains with a high Schmid factor located near stiff grains with high elastic stiffness. Moreover, the spatial organization of channels in a single grain was analyzed; it was shown that secondary channels operating in the same slip plane as primary channels often appeared at the middle or at one third of the way between primary channels. The twinning nature of dislocation channels was analyzed for grains of different orientation using TEM. Finally, it was shown that in the AISI 304 steel, channels were twin-free in grains oriented close to [001] and [101] of standard unit triangle; [111]-grains and grains oriented close to Schmid factor maximum contained deformation twins.« less

  16. Three-cluster dynamics within an ab initio framework


    Quaglioni, Sofia; Romero-Redondo, Carolina; Navratil, Petr


    In this study, we introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method. Energy-independent nonlocal interactions among the three nuclear fragments are obtained from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with bound-state boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. We discuss the formalism in detail and give algebraic expressions for systems of two single nucleons plus a nucleus. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we apply the method to amore » 4He+n+n description of 6He and compare the results to experiment and to a six-body diagonalization of the Hamiltonian performed within the harmonic-oscillator expansions of the no-core shell model. Differences between the two calculations provide a measure of core (4He) polarization effects.« less

  17. 4He+n+n continuum within an ab initio framework


    Romero-Redondo, Carolina; Quaglioni, Sofia; Navratil, Petr; Hupin, Guillaume


    In this study, the low-lying continuum spectrum of the 6He nucleus is investigated for the first time within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using amore » soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known Jπ = 2+ resonance as well as a result consistent with a new low-lying second 2+ resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2–, 1+, and 0– channels, while no low-lying resonances are present in the 0+ and 1– channels.« less

  18. Theory of nitrogen doping of carbon nanoribbons: Edge effects


    Jiang, Jie; Turnbull, Joseph; Lu, Wenchang; Oak Ridge National Lab.; Boguslawski, Piotr; Univ. of Warsaw; Bernholc, J.; Oak Ridge National Lab.


    Nitrogen doping of a carbon nanoribbon is profoundly affected by its one-dimensional character, symmetry, and interaction with edge states. Using state-of-the-art ab initio calculations, including hybrid exact-exchange density functional theory, we find that, for N-doped zigzag ribbons, the electronic properties are strongly dependent upon sublattice effects due to the non-equivalence of the two sublattices. For armchair ribbons, N-doping effects are different depending upon the ribbon family: for families 2 and 0, the N-induced levels are in the conduction band, while for family 1 the N levels are in the gap. In zigzag nanoribbons, nitrogen close to the edge is amore » deep center, while in armchair nanoribbons its behavior is close to an effective-mass-like donor with the ionization energy dependent on the value of the band gap. In chiral nanoribbons, we find strong dependence of the impurity level and formation energy upon the edge position of the dopant, while such site-specificity is not manifested in the magnitude of the magnetization.« less

  19. Population genomics of the Anthropocene: Urbanization is negatively associated with genome-wide variation in white-footed mouse populations


    Munshi-South, Jason; Zolnik, Christine P.; Harris, Stephen E.


    Urbanization results in pervasive habitat fragmentation and reduces standing genetic variation through bottlenecks and drift. Loss of genomewide variation may ultimately reduce the evolutionary potential of animal populations experiencing rapidly changing conditions. In this study, we examined genomewide variation among 23 white-footed mouse (Peromyscus leucopus) populations sampled along an urbanization gradient in the New York City metropolitan area. Genomewide variation was estimated as a proxy for evolutionary potential using more than 10000 single nucleotide polymorphism (SNP) markers generated by ddRAD-Seq. We found that genomewide variation is inversely related to urbanization as measured by percent impervious surface cover, and to amore » lesser extent, human population density. We also report that urbanization results in enhanced genomewide differentiation between populations in cities. There was no pattern of isolation by distance among these populations, but an isolation by resistance model based on impervious surface significantly explained patterns of genetic differentiation. Isolation by environment modeling also indicated that urban populations deviate much more strongly from global allele frequencies than suburban or rural populations. Lastly, this study is the first to examine loss of genomewide SNP variation along an urban-to-rural gradient and quantify urbanization as a driver of population genomic patterns.« less

  20. The Effect of CO2 on the Measurement of 220Rn and 222Rn with Instruments Utilising Electrostatic Precipitation


    Lane-Smith, Derek; Sims, Kenneth


    In some volcanic systems, thoron and radon activity and CO2 flux, in soil and fumaroles, show a relationship between (220Rn/222Rn) and CO2 efflux. It is theorized that deep, magmatic sources of gas are characterized by high 222Rn activity and high CO2 efflux, whereas shallow sources are indicated by high 220Rn activity and relatively low CO2 efflux. In this paper we evaluate whether the observed inverse relationship is a true geochemical signal, or potentially an analytical artifact of high CO2 concentrations. We report results from a laboratory experiment using the RAD7 radon detector, known 222Rn (radon) and 220Rn (thorn), and amore » controllable percentage of CO2 in the carrier gas. Our results show that for every percentage of CO2, the 220Rn reading should be multiplied by 1.019, the 222Rn radon should be multiplied by 1.003 and the 220Rn/222Rn ratio should be multiplied by 1.016 to correct for the presence of the CO2.« less

  1. Search for direct top squark pair production in final states with two tau leptons in pp collisions at √s = 8  TeV with the ATLAS detector


    Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Aben, R.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; et al


    A search for direct pair production of the supersymmetric partner of the top quark, decaying via a scalar tau to a nearly massless gravitino, has been performed using 20 fb-1 of proton–proton collision data at √s = 8 TeV . The data were collected by the ATLAS experiment at the LHC in 2012. Top squark candidates are searched for in events with either two hadronically decaying tau leptons, one hadronically decaying tau and one light lepton, or two light leptons. No significant excess over the Standard Model expectation is found. Exclusion limits at 95% confidence level are set as amore » function of the top squark and scalar tau masses. As a result, depending on the scalar tau mass, ranging from the 87 GeV LEP limit to the top squark mass, lower limits between 490 and 650 GeV are placed on the top squark mass within the model considered.« less

  2. Measurement of the top-quark mass in the lepton+jets channel using a matrix element technique with the CDF II detector


    Aaltonen, T.


    A measurement of the top-quark mass is presented using Tevatron data from proton-antiproton collisions at center-of-mass energy √s = 1.96 TeV collected with the CDF II detector. Events are selected from a sample of candidates for production of tt̄ pairs that decay into the lepton+jets channel. The top-quark mass is measured with an unbinned maximum likelihood method where the event probability density functions are calculated using signal and background matrix elements, as well as a set of parameterized jet-to-parton transfer functions. The likelihood function is maximized with respect to the top-quark mass, the signal fraction in the sample, and amore » correction to the jet energy scale (JES) calibration of the calorimeter jets. The simultaneous measurement of the JES correction ({Delta}{sub JES}) amounts to an additional in situ jet energy calibration based on the known mass of the hadronically decaying W boson. Using the data sample of 578 lepton+jets candidate events, corresponding to 3.2 fb-1 of integrated luminosity, the top-quark mass is measured to be mt = 172.4± 1.4 (stat + ΔJES) ± 1.3 (syst) GeV/c2.« less

  3. Plant salt stress status is transmitted systemically via propagating calcium waves


    Stephan, Aaron B.; Schroeder, Julian I.


    The existence and relevance of rapid long distance signaling in plants is evident to any observer of the nastic movements of the Venus flytrap (Dionaea muscipula) or the sensitive plant (Mimosa pudica). However, all plants require the transmission of sensory information from the site of perception to other tissues to adjust their physiological states according to their environment. It is becoming increasingly apparent that rapid long-distance signals exist throughout the plant kingdom and may be responsible for initiating a multitude of physiological responses: electrical “action potentials” have been shown to convey wounding and saltstress information from leaf-to-leaf (1, 2); amore » “hydraulic signal” transmitted by the direction of water movement within the xylem can mediate long-distance signaling of water stress experienced by the roots to the leaves in Arabidopsis (3); and reactive oxygen species (ROS) have been shown to propagate across a plant and carry stimulus-specific information to a variety of stresses (4). In PNAS, Choi et al. (5) use elegant approaches and present advances demonstrating that calcium can function as a long-distance signaling messenger, propagating in waves from roots and carrying salt-stress signals to induce expression of salt tolerance genes in leaves.« less

  4. Quantitative infrared absorption cross-sections of isoprene for atmospheric measurements


    Brauer, C. S.; Blake, T. A.; Guenther, A. B.; Sams, R. L.; Johnson, T. J.


    Isoprene (C5H8, 2-methyl-1,3-butadiene) is a volatile organic compound (VOC) that is one of the primary contributors to annual global VOC emissions. Produced by vegetation as well as anthropogenic sources, the OH- and O3-initiated oxidations of isoprene are a major source of atmospheric oxygenated organics. Few quantitative infrared studies have been reported for isoprene, however, limiting the ability to quantify isoprene emissions via stand-off infrared or in situ detection. We thus report absorption coefficients and integrated band intensities for isoprene in the 600–6500 cm−1 region. The pressure-broadened (1 atmosphere N2) spectra were recorded at 278, 298 and 323 K in amore » 19.94 cm path length cell at 0.112 cm−1 resolution, using a Bruker 66v FTIR. Composite spectra are derived from a minimum of seven isoprene sample pressures at each temperature and the number densities are normalized to 296 K and 1 atmosphere.« less

  5. Resonant spin tunneling in randomly oriented nanospheres of Mn12 acetate


    Lendínez, S.; Zarzuela, R.; Tejada, J.; Terban, M. W.; Billinge, S. J. L.; Espin, J.; Imaz, I.; Maspoch, D.; Chudnovsky, E. M.


    We report measurements and theoretical analysis of resonant spin tunneling in randomly oriented nanospheres of a molecular magnet. Amorphous nanospheres of Mn₁₂ acetate have been fabricated and characterized by chemical, infrared, TEM, X-ray, and magnetic methods. Magnetic measurements have revealed sharp tunneling peaks in the field derivative of the magnetization that occur at the typical resonant field values for the Mn₁₂ acetate crystal in the field parallel to the easy axis.Theoretical analysis is provided that explains these observations. We argue that resonant spin tunneling in a molecular magnet can be established in a powder sample, without the need for amore » single crystal and without aligning the easy magnetization axes of the molecules. This is confirmed by re-analyzing the old data on a powdered sample of non-oriented micron-size crystals of Mn₁₂ acetate. In conclusion, our findings can greatly simplify the selection of candidates for quantum spin tunneling among newly synthesized molecular magnets.« less

  6. Measurement of the production cross-section of a single top quark in association with a W boson at 8 TeV with the ATLAS experiment


    Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Aben, R.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; et al


    The cross-section for the production of a single top quark in association with a W boson in proton-proton collisions at √s = 8 is measured. The dataset corresponds to an integrated luminosity of 20.3 fb-1, collected by the ATLAS detector in 2012 at the Large Hadron Collider at CERN. Events containing two leptons and one central b-jet are selected. The Wt signal is separated from the backgrounds using boosted decision trees, each of which combines a number of discriminating variables into one classifier. Production of Wt events is observed with a significance of 7.7σ. The cross-section is extracted in amore » profile likelihood fit to the classifier output distributions. The Wt cross-section, inclusive of decay modes, is measured to be 23.0±1.3(stat.)-3.5+3.2(syst.)±1.1(lumi.) pb. The measured cross-section is used to extract a value for the CKM matrix element |Vtb| of 1.01 ± 0.10 and a lower limit of 0.80 at the 95% confidence level. Furthermore, the cross-section for the production of a top quark and a W boson is also measured in a fiducial acceptance requiring two leptons with p T > 25 GeV and |η| < 2.5, one jet with pT > 20 GeV and |η| < 2.5, and ETmiss >20 GeV, including both Wt and top-quark pair events as signal. The measured value of the fiducial cross-section is 0.85 ± 0.01(stat.) -0.07 +0.06 (syst.)±0.03(lumi.) pb.« less

  7. The activity of CouR, a MarR family transcriptional regulator, is modulated through a novel molecular mechanism


    Otani, Hiroshi; Stogios, Peter J.; Xu, Xiaohui; Nocek, Boguslaw; Li, Shu -Nan; Savchenko, Alexei; Eltis, Lindsay D.


    CouR, a MarR-type transcriptional repressor, regulates the cou genes, encoding p-hydroxycinnamate catabolism in the soil bacterium Rhodococcus jostii RHA1. The CouR dimer bound two molecules of the catabolite p-coumaroyl–CoA (Kd = 11 ± 1 μM). The presence of p-coumaroyl–CoA, but neither p-coumarate nor CoASH, abrogated CouR's binding to its operator DNA in vitro. The crystal structures of ligand-free CouR and its p-coumaroyl–CoA-bound form showed no significant conformational differences, in contrast to other MarR regulators. The CouR–p-coumaroyl–CoA structure revealed two ligand molecules bound to the CouR dimer with their phenolic moieties occupying equivalent hydrophobic pockets in each protomer and their CoAmore » moieties adopting non-equivalent positions to mask the regulator's predicted DNA-binding surface. More specifically, the CoA phosphates formed salt bridges with predicted DNA-binding residues Arg36 and Arg38, changing the overall charge of the DNA-binding surface. The substitution of either arginine with alanine completely abrogated the ability of CouR to bind DNA. By contrast, the R36A/R38A double variant retained a relatively high affinity for p-coumaroyl–CoA (Kd = 89 ± 6 μM). Altogether, our data point to a novel mechanism of action in which the ligand abrogates the repressor's ability to bind DNA by steric occlusion of key DNA-binding residues and charge repulsion of the DNA backbone.« less

  8. Adaptable Computing Environment/Self-Assembling Software

    Energy Science and Technology Software Center (OSTI)


    Complex software applications are difficult to learn to use and to remember how to use. Further, the user has no control over the functionality available in a given application. The software we use can be created and modified only by a relatively small group of elite, highly skilled artisans known as programmers. "Normal users" are powerless to create and modify software themselves, because the tools for software development, designed by and for programmers, are amore » barrier to entry. This software, when completed, will be a user-adaptable computing environment in which the user is really in control of his/her own software, able to adapt the system, make new parts of the system interactive, and even modify the behavior of the system itself. Som key features of the basic environment that have been implemented are (a) books in bookcases, where all data is stored, (b) context-sensitive compass menus (compass, because the buttons are located in compass directions relative to the mouose cursor position), (c) importing tabular data and displaying it in a book, (d) light-weight table querying/sorting, (e) a Reach&Get capability (sort of a "smart" copy/paste that prevents the user from copying invalid data), and (f) a LogBook that automatically logs all user actions that change data or the system itself. To bootstrap toward full end-user adaptability, we implemented a set of development tools. With the development tools, compass menus can be made and customized.« less

  9. Effects of Intercritical Annealing Temperature on Mechanical Properties of Fe-7.9Mn-0.14Si-0.05Al-0.07C Steel


    Zhao, Xianming; Shen, Yongfeng; Qiu, Lina; Liu, Yandong; Sun, Xin; Zuo, Liang


    A medium Mn steel has been designed to achieve an excellent combination of strength and ductility based on the TRIP (Transformation Induced Plasticity) concept for automotive applications. Following six passes of hot rolling at 850 °C, the Fe-7.9Mn-0.14Si-0.05Al-0.07C (wt.%) steel was warm-rolled at 630 °C for seven passes and subsequently air cooled to room temperature. The sample was subsequently intercritically annealed at various temperatures for 30 min to promote the reverse transformation of martensite into austenite. The obtained results show that the highest volume fraction of austenite is 39% for the sample annealed at 600 °C. This specimen exhibits amore » yield stress of 910 MPa and a high ultimate tensile stress of 1600 MPa, with an elongation-to-failure of 0.29 at a strain rate of 1 × 10⁻³/s. The enhanced work-hardening ability of the investigated steel is closely related to martensitic transformation and the interaction of dislocations. Especially, the alternate arrangement of acicular ferrite (soft phase) and ultrafine austenite lamellae (50–200 nm, strong and ductile phase) is the key factor contributing to the excellent combination of strength and ductility. On the other hand, the as-warm-rolled sample also exhibits the excellent combination of strength and ductility, with elongation-to-failure much higher than those annealed at temperatures above 630 °C.« less

  10. Dynamic Simulation Nuclear Power Plants

    Energy Science and Technology Software Center (OSTI)


    DSNP (Dynamic Simulator for Nuclear Power-Plants) is a system of programs and data files by which a nuclear power plant, or part thereof, can be simulated. The acronym DSNP is used interchangeably for the DSNP language, the DSNP libraries, the DSNP precompiler, and the DSNP document generator. The DSNP language is a special-purpose, block-oriented, digital-simulation language developed to facilitate the preparation of dynamic simulations of a large variety of nuclear power plants. It is amore » user-oriented language that permits the user to prepare simulation programs directly from power plant block diagrams and flow charts by recognizing the symbolic DSNP statements for the appropriate physical components and listing these statements in a logical sequence according to the flow of physical properties in the simulated power plant. Physical components of nuclear power plants are represented by functional blocks, or modules. Many of the more complex components are represented by several modules. The nuclear reactor, for example, has a kinetic module, a power distribution module, a feedback module, a thermodynamic module, a hydraulic module, and a radioactive heat decay module. These modules are stored in DSNP libraries in the form of a DSNP subroutine or function, a block of statements, a macro, or a combination of the above. Basic functional blocks such as integrators, pipes, function generators, connectors, and many auxiliary functions representing properties of materials used in nuclear power plants are also available. The DSNP precompiler analyzes the DSNP simulation program, performs the appropriate translations, inserts the requested modules from the library, links these modules together, searches necessary data files, and produces a simulation program in FORTRAN.« less

  11. First NuSTAR Observations of Mrk 501 within a Radio to TeV Multi-Instrument Campaign


    Furniss, Amy


    We report on simultaneous broadband observations of the TeV-emitting blazar Markarian 501 between 2013 April 1 and August 10, including the first detailed characterization of the synchrotron peak with Swift and NuSTAR. During the campaign, the nearby BL Lac object was observed in both a quiescent and an elevated state. The broadband campaign includes observations with NuSTAR, MAGIC, VERITAS, the Fermi Large Area Telescope, Swift X-ray Telescope and UV Optical Telescope, various ground-based optical instruments, including the GASP-WEBT program, as well as radio observations by OVRO, Metsähovi, and the F-Gamma consortium. Some of the MAGIC observations were affected by amore » sand layer from the Saharan desert, and had to be corrected using event-by-event corrections derived with a Light Detection and Ranging (LIDAR) facility. This is the first time that LIDAR information is used to produce a physics result with Cherenkov Telescope data taken during adverse atmospheric conditions, and hence sets a precedent for the current and future ground-based gamma-ray instruments. The NuSTAR instrument provides unprecedented sensitivity in hard X-rays, showing the source to display a spectral energy distribution (SED) between 3 and 79 keV consistent with a log-parabolic spectrum and hard X-ray variability on hour timescales. None (of the four extended NuSTAR observations) show evidence of the onset of inverse-Compton emission at hard X-ray energies. We apply a single-zone equilibrium synchrotron self-Compton (SSC) model to five simultaneous broadband SEDs. We find that the SSC model can reproduce the observed broadband states through a decrease in the magnetic field strength coinciding with an increase in the luminosity and hardness of the relativistic leptons responsible for the high-energy emission.« less

  12. Dual-spacecraft reconstruction of a three-dimensional magnetic flux rope at the Earth's magnetopause


    Hasegawa, H.; Sonnerup, B. U. Ö.; Eriksson, S.; Nakamura, T. K. M.; Kawano, H.


    We present the first results of a data analysis method, developed by Sonnerup and Hasegawa (2011), for reconstructing three-dimensional (3-D), magnetohydrostatic structures from data taken as two closely spaced satellites traverse the structures. The method is applied to a magnetic flux transfer event (FTE), which was encountered on 27 June 2007 by at least three (TH-C, TH-D, and TH-E) of the five THEMIS probes near the subsolar magnetopause. The FTE was sandwiched between two oppositely directed reconnection jets under a southward interplanetary magnetic field condition, consistent with its generation by multiple X-line reconnection. The recovered 3-D field indicates that amore » magnetic flux rope with a diameter of ~ 3000 km was embedded in the magnetopause. The FTE flux rope had a significant 3-D structure, because the 3-D field reconstructed from the data from TH-C and TH-D (separated by ~ 390 km) better predicts magnetic field variations actually measured along the TH-E path than does the 2-D Grad–Shafranov reconstruction using the data from TH-C (which was closer to TH-E than TH-D and was at ~ 1250 km from TH-E). Such a 3-D nature suggests that the field lines reconnected at the two X-lines on both sides of the flux rope are entangled in a complicated way through their interaction with each other. The generation process of the observed 3-D flux rope is discussed on the basis of the reconstruction results and the pitch-angle distribution of electrons observed in and around the FTE.« less

  13. Microstructures and mechanical properties of compositionally complex Co-free FeNiMnCr18 FCC solid solution alloy


    Wu, Z.; Bei, H.


    Recently, a structurally-simple but compositionally-complex FeNiCoMnCr high entropy alloy was found to have excellent mechanical properties (e.g., high strength and ductility). To understand the potential of using high entropy alloys as structural materials for advanced nuclear reactor and power plants, it is necessary to have a thorough understanding of their structural stability and mechanical properties degradation under neutron irradiation. Furthermore, this requires us to develop a similar model alloy without Co because material with Co will make post-neutron-irradiation testing difficult due to the production of the 60Co radioisotope. In order to achieve this goal, a FCC-structured single-phase alloy with amore » composition of FeNiMnCr18 was successfully developed. This near-equiatomic FeNiMnCr18 alloy has good malleability and its microstructure can be controlled by thermomechanical processing. By rolling and annealing, the as-cast elongated-grained-microstructure is replaced by homogeneous equiaxed grains. The mechanical properties (e.g., strength and ductility) of the FeNiMnCr18 alloy are comparable to those of the equiatomic FeNiCoMnCr high entropy alloy. Both strength and ductility increase with decreasing deformation temperature, with the largest difference occurring between 293 and 77 K. Extensive twin-bands which are bundles of numerous individual twins are observed when it is tensile-fractured at 77 K. No twin bands are detected by EBSD for materials deformed at 293 K and higher. Ultimately the unusual temperature-dependencies of UTS and uniform elongation could be caused by the development of the dense twin substructure, twin-dislocation interactions and the interactions between primary and secondary twinning systems which result in a microstructure refinement and hence cause enhanced strain hardening and postponed necking.« less

  14. Probing the Mechanism of Sodium Ion Insertion into Copper Antimony Cu2 Sb Anodes


    Baggetto, Loïc; Carroll, Kyler J.; Hah, Hien-Yoong; Johnson, Charles E.; Mullins, David R.; Unocic, Raymond R.; Johnson, Jacqueline A.; Meng, Ying Shirley; Veith, Gabriel M.


    Cycling Cu2Sb films with fluoroethylene carbonate additive drastically improves the capacity retention of the electrode compared to cycling in pure PC with about 250 mAh g-1 retained capacity for about two hundred cycles. TEM photographs reveal that the pristine films are formed of nanoparticles of 5-20 nm diameters. XRD results highlight that during the first discharge the reaction leads to the formation of Na3Sb via an intermediate amorphous phase. During charge, Na3Sb crystallites convert into an amorphous phase, which eventually crystallizes into Cu2Sb at full charge, indicating a high degree of structural reversibility. The subsequent discharge is marked by amore » new plateau around 0.5 V at low Na/Sb content which does not correspond to the formation of a crystalline phase. XAS data show that the fully discharged electrode material has interatomic distances matching those expected for the coexistence of Cu and Na3Sb nanodomains. At 1 V charge, the structure somewhat differs from that of Cu2Sb whereas at 2 V charge, when all Na is removed, the structure is significantly closer to that of the starting material. 121Sb Mössbauer spectroscopy isomer shifts of Cu2Sb powder (-9.67 mm s-1) and thin films (-9.65 mm s-1) are reported for the first time, and agree with the value predicted theoretically. At full discharge, an isomer shift (-8.10 mm s-1) rather close to that of a Na3Sb reference powder (-8.00 mm s-1) is measured, in agreement with the formation of Na3Sb domains evidenced by XRD and XAS data. The isomer shift at 1 V charge (-9.29 mm s-1) is close to that of the pristine material and the higher value is in agreement with the lack of full desodiation at 1 V.« less

  15. Erratum to: Constraining couplings of top quarks to the Z boson in $$ t\\overline{t} $$ + Z production at the LHC


    Röntsch, Raoul; Schulze, Markus


    We study top quark pair production in association with a Z boson at the Large Hadron Collider (LHC) and investigate the prospects of measuring the couplings of top quarks to the Z boson. To date these couplings have not been constrained in direct measurements. Such a determination will be possible for the first time at the LHC. Our calculation improves previous coupling studies through the inclusion of next-to-leading order (NLO) QCD corrections in production and decays of all unstable particles. We treat top quarks in the narrow-width approximation and retain all NLO spin correlations. To determine the sensitivity of amore » coupling measurement we perform a binned log-likelihood ratio test based on normalization and shape information of the angle between the leptons from the Z boson decay. The obtained limits account for statistical uncertainties as well as leading theoretical systematics from residual scale dependence and parton distribution functions. We use current CMS data to place the first direct constraints on the ttbZ couplings. We also consider the upcoming high-energy LHC run and find that with 300 inverse fb of data at an energy of 13 TeV the vector and axial ttbZ couplings can be constrained at the 95% confidence level to C_V=0.24^{+0.39}_{-0.85} and C_A=-0.60^{+0.14}_{-0.18}, where the central values are the Standard Model predictions. This is a reduction of uncertainties by 25% and 42%, respectively, compared to an analysis based on leading-order predictions. We also translate these results into limits on dimension-six operators contributing to the ttbZ interactions beyond the Standard Model.« less

  16. Photovoltaic System Performance

    Energy Science and Technology Software Center (OSTI)


    PVFORM4.0 is used to design a photovoltaic (PV) system using a set of design parameters which optimize the system's economic potential for the proposed location and the expected operating conditions. PVFORM3.3 has been used to determine PV system size and optimum mounting configuration. The anticipated electrical load determines the system size and the weather and the mounting configuration affect the system output. PVFORM4.0 uses program-supplied default values or their user-supplied equivalents for each of amore » large number of parameters describing the system and time-series data describing the environment to perform a series of hourly calculations to simulate the physical (photovoltaic) performance of a PV system for a one-year period. These iterative calculations sample the performance of the PV system throughout a simulated 365-day year of system operation. Within any simulated day on which system performance is sampled, the calculations are done hourly. The number of days sampled and the interval between them is determined by an input parameter. The results of these calculations are summarized on a monthly basis in output tables and an optional plot file. The program is applicable to grid interactive or stand-alone flat-plate systems. The grid interactive system is assumed to use power purchased from a local utility to supply that portion of the load not met by the simulated PV array. If the array produces more energy than can be consumed by the load, the excess energy is assumed to be sold back to the utility at a constant energy sellback price. If a stand-alone system is being modeled, the program assumes that all energy produced by the simulated PV array is first applied to the external load, and any excess is then used to charge the battery bank. Energy not consumed by the load or the batteries is considered to be wasted.« less

  17. Probing the mechanism of sodium ion insertion into copper antimony Cu2Sb anodes


    Baggetto, Loic; Carroll, Kyler J.; Hah, Hien -Yoong; Johnson, Charles E.; Mullins, David R.; Unocic, Raymond R.; Johnson, Jacqueline A.; Meng, Ying Shirley; Veith, Gabriel M.


    Cycling Cu2Sb films with fluoroethylene carbonate additive drastically improves the capacity retention of the electrode compared to cycling in pure PC with about 250 mAh g-1 retained capacity for about two hundred cycles. TEM photographs reveal that the pristine films are formed of nanoparticles of 5-20 nm diameters. XRD results highlight that during the first discharge the reaction leads to the formation of Na3Sb via an intermediate amorphous phase. During charge, Na3Sb crystallites convert into an amorphous phase, which eventually crystallizes into Cu2Sb at full charge, indicating a high degree of structural reversibility. The subsequent discharge is marked by amore » new plateau around 0.5 V at low Na/Sb content which does not correspond to the formation of a crystalline phase. XAS data show that the fully discharged electrode material has interatomic distances matching those expected for the coexistence of Cu and Na3Sb nanodomains. At 1 V charge, the structure somewhat differs from that of Cu2Sb whereas at 2 V charge, when all Na is removed, the structure is significantly closer to that of the starting material. 121Sb Mössbauer spectroscopy isomer shifts of Cu2Sb powder (-9.67 mm s-1) and thin films (-9.65 mm s-1) are reported for the first time, and agree with the value predicted theoretically. At full discharge, an isomer shift (-8.10 mm s-1) rather close to that of a Na3Sb reference powder (-8.00 mm s-1) is measured, in agreement with the formation of Na3Sb domains evidenced by XRD and XAS data. As a result, the isomer shift at 1 V charge (-9.29 mm s-1) is close to that of the pristine material and the higher value is in agreement with the lack of full desodiation at 1 V.« less

  18. Insights into plant cell wall structure, architecture, and integrity using glycome profiling of native and AFEXTM -pre-treated biomass


    Pattathil, Sivakumar; Hahn, Michael G.; Dale, Bruce E.; Chundawat, Shishir P. S.


    We report that cell walls, which constitute the bulk of plant biomass, vary considerably in their structure, composition, and architecture. Studies on plant cell walls can be conducted on both native and pre-treated plant biomass samples, allowing an enhanced understanding of these structural and compositional variations. Here glycome profiling was employed to determine the relative abundance of matrix polysaccharides in several phylogenetically distinct native and pre-treated plant biomasses. Eight distinct biomass types belonging to four different subgroups (i.e. monocot grasses, woody dicots, herbaceous dicots, and softwoods) were subjected to various regimes of AFEX™ (ammonia fiber expansion) pre-treatment [AFEX is amore » trademark of MBI, Lansing (]. This approach allowed detailed analysis of close to 200 cell wall glycan epitopes and their relative extractability using a high-throughput platform. In general, irrespective of the phylogenetic origin, AFEX™ pre-treatment appeared to cause loosening and improved accessibility of various xylan epitope subclasses in most plant biomass materials studied. For most biomass types analysed, such loosening was also evident for other major non-cellulosic components including subclasses of pectin and xyloglucan epitopes. The studies also demonstrate that AFEX™ pre-treatment significantly reduced cell wall recalcitrance among diverse phylogenies (except softwoods) by inducing structural modifications to polysaccharides that were not detectable by conventional gross composition analyses. Lastly, we found that monitoring changes in cell wall glycan compositions and their relative extractability for untreated and pre-treated plant biomass can provide an improved understanding of variations in structure and composition of plant cell walls and delineate the role(s) of matrix polysaccharides in cell wall recalcitrance.« less

  19. Ligand structure and mechanical properties of single-nanoparticle thick membranes


    Salerno, Kenneth Michael; Bolintineanu, Dan S.; Lane, J. Matthew D.; Grest, Gary S.


    We believe that the high mechanical stiffness of single-nanoparticle-thick membranes is the result of the local structure of ligand coatings that mediate interactions between nanoparticles. These ligand structures are not directly observable experimentally. We use molecular dynamics simulations to observe variations in ligand structure and simultaneously measure variations in membrane mechanical properties. We have shown previously that ligand end group has a large impact on ligand structure and membrane mechanical properties. Here we introduce and apply quantitative molecular structure measures to these membranes and extend analysis to multiple nanoparticle core sizes and ligand lengths. Simulations of nanoparticle membranes with amore » nanoparticle core diameter of 4 or 6 nm, a ligand length of 11 or 17 methylenes, and either carboxyl (COOH) or methyl (CH3) ligand end groups are presented. In carboxyl-terminated ligand systems, structure and interactions are dominated by an end-to-end orientation of ligands. In methyl-terminated ligand systems large ordered ligand structures form, but nanoparticle interactions are dominated by disordered, partially interdigitated ligands. Core size and ligand length also affect both ligand arrangement within the membrane and the membrane's macroscopic mechanical response, but are secondary to the role of the ligand end group. Additionally, the particular end group (COOH or CH3) alters the nature of how ligand length, in turn, affects the membrane properties. The effect of core size does not depend on the ligand end group, with larger cores always leading to stiffer membranes. Asymmetry in the stress and ligand density is observed in membranes during preparation at a water-vapor interface, with the stress asymmetry persisting in all membranes after drying.« less

  20. A transcriptomic analysis of Yersinia enterocolitica biovar 1B infecting murine macrophages reveals new mechanisms of intracellular survival


    Bent, Zachary W.; Poorey, Kunal; Brazel, David M.; LaBauve, Annette E.; Sinha, Anupama; Curtis, Deanna Joy; House, Samantha E.; Tew, Karen E.; Hamblin, Rachelle Y.; Williams, Kelly Porter; et al


    Yersinia enterocolitica is typically considered an extracellular pathogen; however, during the course of an infection, a significant number of bacteria are stably maintained within host cell vacuoles. Little is known about this population and the role it plays during an infection. To address this question and to elucidate the spatially and temporally dynamic gene expression patterns of Y. enterocoliticabiovar 1B through the course of an in vitro infection, transcriptome sequencing and differential gene expression analysis of bacteria infecting murine macrophage cells were performed under four distinct conditions. Bacteria were first grown in a nutrient-rich medium at 26°C to establish amore » baseline of gene expression that is unrelated to infection. The transcriptomes of these bacteria were then compared to bacteria grown in a conditioned cell culture medium at 37°C to identify genes that were differentially expressed in response to the increased temperature and medium but not in response to host cells. Infections were then performed, and the transcriptomes of bacteria found on the extracellular surface and intracellular compartments were analyzed individually. The upregulated genes revealed potential roles for a variety of systems in promoting intracellular virulence, including the Ysa type III secretion system, the Yts2 type II secretion system, and the Tad pilus. It was further determined that mutants of each of these systems had decreased virulence while infecting macrophages. Overall, these results reveal the complete set of genes expressed by Y. enterocolitica in response to infection and provide the groundwork for future virulence studies.« less

  1. Characterization of Reactivity Controlled Compression Ignition (RCCI) Using Premixed Gasoline and Direct-Injected Gasoline with a Cetane Improver on a Multi-Cylinder Engine


    Dempsey, Adam B.; Curran, Scott; Reitz, Rolf D.


    The focus of the present paper was to characterize Reactivity Controlled Compression Ignition (RCCI) using a single-fuel approach of gasoline and gasoline mixed with a commercially available cetane improver on a multi-cylinder engine. RCCI was achieved by port-injecting a certification grade 96 research octane gasoline and direct-injecting the same gasoline mixed with various levels of a cetane improver, 2-ethylhexyl nitrate (EHN). The EHN volume percentages investigated in the direct-injected fuel were 10, 5, and 2.5%. The combustion phasing controllability and emissions of the different fueling combinations were characterized at 2300 rpm and 4.2 bar brake mean effective pressure over amore » variety of parametric investigations including direct injection timing, premixed gasoline percentage, and intake temperature. Comparisons were made to gasoline/diesel RCCI operation on the same engine platform at nominally the same operating condition. The experiments were conducted on a modern four cylinder light-duty diesel engine that was modified with a port-fuel injection system while maintaining the stock direct injection fuel system. The pistons were modified for highly premixed operation and feature an open shallow bowl design. The results indicate that the authority to control the combustion phasing through the fuel delivery strategy (e.g., direct injection timing or premixed gasoline percentage) is not a strong function of the EHN concentration in the direct-injected fuel. It was also observed that NOx emissions are a strong function of the global EHN concentration in-cylinder and the combustion phasing. Finally, in general, NOx emissions are significantly elevated for gasoline/gasoline+EHN operation compared with gasoline/diesel RCCI operation at a given operating condition.« less

  2. Stripe order in superconducting La2-xBaxCuO₄ (0.095≤x≤0.155)


    Hücker, M.; v. Zimmermann, M.; Gu, G. D.; Xu, Z. J.; Wen, J. S.; Xu, Guangyong; Kang, H. J.; Zheludev, A.; Tranquada, J. M.


    The correlations between stripe order, superconductivity, and crystal structure in La2-xBaxCuO₄ single crystals have been studied by means of x-ray and neutron diffraction as well as static magnetization measurements. The derived phase diagram shows that charge stripe order (CO) coexists with bulk superconductivity in a broad range of doping around x=1/8, although the CO order parameter and correlation length fall off quickly for x≠1/8. Except for x=0.155, the onset of CO always coincides with the transition between the orthorhombic and the tetragonal or less orthorhombic low-temperature structures. The CO transition evolves from a sharp drop at low x to amore » more gradual transition at higher x, eventually falling below the structural phase boundary for optimum doping. With respect to the interlayer CO correlations, we find no qualitative change of the stripe stacking order as a function of doping, and in-plane and out-of-plane correlations disappear simultaneously at the transition. Similarly to the CO, the spin stripe order (SO) is also most pronounced at x=1/8. Truly static SO sets in below the CO and coincides with the first appearance of in-plane superconducting correlations at temperatures significantly above the bulk transition to superconductivity (SC). Indications that bulk SC causes a reduction of the spin or charge stripe order could not be identified. We argue that CO is the dominant order that is compatible with SC pairing but competes with SC phase coherence. Comparing our results with data from the literature, we find good agreement if all results are plotted as a function of x' instead of the nominal x, where x' represents an estimate of the actual Ba content, extracted from the doping dependence of the structural transition between the orthorhombic phase and the tetragonal high-temperature phase.« less

  3. Deflection by kinetic impact: Sensitivity to asteroid properties


    Bruck Syal, Megan; Michael Owen, J.; Miller, Paul L.


    Impacting an asteroid with a spacecraft traveling at high speed delivers an impulsive change in velocity to the body. In certain circumstances, this strategy could be used to deflect a hazardous asteroid, moving its orbital path off of an Earth-impacting course. However, the efficacy of momentum delivery to asteroids by hypervelocity impact is sensitive to both the impact conditions (particularly velocity) and specific characteristics of the target asteroid. We numerically model asteroid response to kinetic impactors under a wide range of initial conditions, using an Adaptive Smoothed Particle Hydrodynamics code. Impact velocities spanning 1–30 km/s were investigated, yielding, for amore » particular set of assumptions about the modeled target material, a power-law dependence consistent with a velocity-scaling exponent of μ = 0.44. Target characteristics including equation of state, strength model, porosity, rotational state, and shape were varied, and corresponding changes in asteroid response were documented. Moreover, the kinetic-impact momentum-multiplication factor, β, decreases with increasing asteroid cohesion and increasing porosity. Although increased porosity lowers β, larger porosities result in greater deflection velocities, as a consequence of reduced target masses for asteroids of fixed size. Porosity also lowers disruption risk for kinetic impacts near the threshold of disruption. Including fast (P = 2.5 h) and very fast (P = 100 s) rotation did not significantly alter β but did affect the risk of disruption by the impact event. Asteroid shape is found to influence the efficiency of momentum delivery, as local slope conditions can change the orientation of the crater ejecta momentum vector. Our results emphasize the need for asteroid characterization studies to bracket the range of target conditions expected at near-Earth asteroids while also highlighting some of the principal uncertainties associated with the kinetic-impact deflection

  4. Artifacts in digital coincidence timing


    Moses, W. W.; Peng, Q.


    Digital methods are becoming increasingly popular for measuring time differences, and are the de facto standard in PET cameras. These methods usually include a master system clock and a (digital) arrival time estimate for each detector that is obtained by comparing the detector output signal to some reference portion of this clock (such as the rising edge). Time differences between detector signals are then obtained by subtracting the digitized estimates from a detector pair. A number of different methods can be used to generate the digitized arrival time of the detector output, such as sending a discriminator output into amore » time to digital converter (TDC) or digitizing the waveform and applying a more sophisticated algorithm to extract a timing estimator.All measurement methods are subject to error, and one generally wants to minimize these errors and so optimize the timing resolution. A common method for optimizing timing methods is to measure the coincidence timing resolution between two timing signals whose time difference should be constant (such as detecting gammas from positron annihilation) and selecting the method that minimizes the width of the distribution (i.e. the timing resolution). Unfortunately, a common form of error (a nonlinear transfer function) leads to artifacts that artificially narrow this resolution, which can lead to erroneous selection of the 'optimal' method. In conclusion, the purpose of this note is to demonstrate the origin of this artifact and suggest that caution should be used when optimizing time digitization systems solely on timing resolution minimization.« less

  5. Comparison of environmental and isolate Sulfobacillus genomes reveals diverse carbon, sulfur, nitrogen, and hydrogen metabolisms


    Justice, Nicholas B.; Norman, Anders; Brown, Christopher T.; Singh, Andrea; Thomas, Brian C.; Banfield, Jillian F.


    Bacteria of the genus Sulfobacillus are found worldwide as members of microbial communities that accelerate sulfide mineral dissolution in acid mine drainage environments (AMD), acid-rock drainage environments (ARD), as well as in industrial bioleaching operations. Despite their frequent identification in these environments, their role in biogeochemical cycling is poorly understood. Here we report draft genomes of five species of the Sulfobacillus genus (AMDSBA1-5) reconstructed by cultivation-independent sequencing of biofilms sampled from the Richmond Mine (Iron Mountain, CA). Three of these species (AMDSBA2, AMDSBA3, and AMDSBA4) have no cultured representatives while AMDSBA1 is a strain of S. benefaciens, and AMDSBA5 amore » strain of S. thermosulfidooxidans. We analyzed the diversity of energy conservation and central carbon metabolisms for these genomes and previously published Sulfobacillus genomes. Pathways of sulfur oxidation vary considerably across the genus, including the number and type of subunits of putative heterodisulfide reductase complexes likely involved in sulfur oxidation. The number and type of nickel-iron hydrogenase proteins varied across the genus, as does the presence of different central carbon pathways. Only the AMDSBA3 genome encodes a dissimilatory nitrate reducatase and only the AMDSBA5 and S. thermosulfidooxidans genomes encode assimilatory nitrate reductases. Lastly, within the genus, AMDSBA4 is unusual in that its electron transport chain includes a cytochrome bc type complex, a unique cytochrome c oxidase, and two distinct succinate dehydrogenase complexes. Overall, the results significantly expand our understanding of carbon, sulfur, nitrogen, and hydrogen metabolism within the Sulfobacillus genus.« less

  6. Severity of liver disease affects HCV kinetics in patients treated with intravenous silibinin monotherapy


    Canini, Laetitia; DebRoy, Swati; Mariño, Zoe; Conway, Jessica M.; Crespo, Gonzalo; Navasa, Miquel; D’Amato, Massimo; Ferenci, Peter; Cotler, Scott J.; Forns, Xavier; et al


    HCV kinetic analysis and modeling during antiviral therapy have not been performed in decompensated cirrhotic patients awaiting liver transplantation. Here, viral and host parameters were compared in patients treated with daily intravenous silibinin (SIL) monotherapy for 7 days according to the severity of their liver disease. Data were obtained from 25 patients, 12 non-cirrhotic, 8 with compensated cirrhosis and 5 with decompensated cirrhosis. The standard-biphasic model with time-varying SIL effectiveness (from 0 to εmax) was fit to viral kinetic data. Our results show that baseline viral load and age were significantly associated with the severity of liver disease (p<0.0001). Amore » biphasic viral decline was observed in most patients with a higher first phase decline patients with less severe liver disease. The maximal effectiveness, εmax, was significantly (p≤0.032) associated with increasing severity of liver disease (εmax[s.e.]=0.86[0.05], εmax=0.69[0.06] and εmax=0.59[0.1]). The 2nd phase decline slope was not significantly different among groups (mean 1.88±0.15 log10IU/ml/wk, p=0.75) as was the rate of change of SIL effectiveness (k=2.12/day[standard error, SE=0.18/day]). HCV-infected cell loss rate (δ[SE]=0.62/day[0.05/day]) was high and similar among groups. We conclude that the high loss rate of HCV-infected cells suggests that sufficient dose and duration of SIL might achieve viral suppression in advanced liver disease.« less

  7. Measurements of ep → e'π⁺n at 1.6 < W < 2.0 GeV and extraction of nucleon resonance electrocouplings at CLAS


    Park, K.; Aznauryan, I. G.; Burkert, V. D.; Adhikari, K. P.; Amaryan, M. J.; Pereira, S. Anefalos; Avakian, H.; Battaglieri, M.; Badui, R.; Bedlinskiy, I.; et al


    Differential cross sections of the exclusive process ep → e'π⁺n were measured with good precision in the range of the photon virtuality Q² = 1.8–4.5 GeV² and the invariant mass range of the π⁺n final state W = 1.6–2.0 GeV using the Continuous Electron Beam Accelerator Facility Large Acceptance Spectrometer. Data were collected with nearly complete coverage in the azimuthal and polar angles of the nπ⁺ center-of-mass system. More than 37 000 cross-section points were measured. The contributions of the isospin I = 1/2 resonances N(1675)5/2⁻, N (1680)5/2⁺, and N (1710)1/2⁺ were extracted at different values of Q² using amore » single-channel, energy-dependent resonance amplitude analysis. Two different approaches, the unitary isobar model and the fixed-t dispersion relations, were employed in the analysis. We observe significant strength of the N (1675)5/2⁻ in the A1/2 amplitude, which is in strong disagreement with quark models that predict both transverse amplitudes to be strongly suppressed. For the N (1680) 5/2⁺ we observe a slow changeover from the dominance of the A3/2 amplitude at the real photon point (Q² = 0) to a Q² where A1/2 begins to dominate. The scalar amplitude S1/2 drops rapidly with Q² consistent with quark model prediction. For the N (1710) 1/2⁺ resonance our analysis shows significant strength for the A1/2 amplitude at Q² < 2.5 GeV².« less

  8. Spatially resolved estimation of ozone-related mortality in the United States under two representative concentration pathways (RCPs) and their uncertainty


    Kim, Young-Min; Zhou, Ying; Gao, Yang; Fu, Joshua S.; Johnson, Brent A.; Huang, Cheng; Liu, Yang


    We report that the spatial pattern of the uncertainty in air pollution-related health impacts due to climate change has rarely been studied due to the lack of high-resolution model simulations, especially under the Representative Concentration Pathways (RCPs), the latest greenhouse gas emission pathways. We estimated future tropospheric ozone (O3) and related excess mortality and evaluated the associated uncertainties in the continental United States under RCPs. Based on dynamically downscaled climate model simulations, we calculated changes in O3 level at 12 km resolution between the future (2057 and 2059) and base years (2001–2004) under a low-to-medium emission scenario (RCP4.5) and amore » fossil fuel intensive emission scenario (RCP8.5). We then estimated the excess mortality attributable to changes in O3. Finally, we analyzed the sensitivity of the excess mortality estimates to the input variables and the uncertainty in the excess mortality estimation using Monte Carlo simulations. O3-related premature deaths in the continental U.S. were estimated to be 1312 deaths/year under RCP8.5 (95 % confidence interval (CI): 427 to 2198) and ₋2118 deaths/year under RCP4.5 (95 % CI: ₋3021 to ₋1216), when allowing for climate change and emissions reduction. The uncertainty of O3-related excess mortality estimates was mainly caused by RCP emissions pathways. Finally, excess mortality estimates attributable to the combined effect of climate and emission changes on O3 as well as the associated uncertainties vary substantially in space and so do the most influential input variables. Spatially resolved data is crucial to develop effective community level mitigation and adaptation policy.« less

  9. Adversary Sequence Interruption Model

    Energy Science and Technology Software Center (OSTI)


    PC EASI is an IBM personal computer or PC-compatible version of an analytical technique for measuring the effectiveness of physical protection systems. PC EASI utilizes a methodology called Estimate of Adversary Sequence Interruption (EASI) which evaluates the probability of interruption (PI) for a given sequence of adversary tasks. Probability of interruption is defined as the probability that the response force will arrive before the adversary force has completed its task. The EASI methodology is amore » probabilistic approach that analytically evaluates basic functions of the physical security system (detection, assessment, communications, and delay) with respect to response time along a single adversary path. It is important that the most critical scenarios for each target be identified to ensure that vulnerabilities have not been overlooked. If the facility is not overly complex, this can be accomplished by examining all paths. If the facility is complex, a global model such as Safeguards Automated Facility Evaluation (SAFE) may be used to identify the most vulnerable paths. PC EASI is menu-driven with screen forms for entering and editing the basic scenarios. In addition to evaluating PI for the basic scenario, the sensitivities of many of the parameters chosen in the scenario can be analyzed. These sensitivities provide information to aid the analyst in determining the tradeoffs for reducing the probability of interruption. PC EASI runs under the Micro Data Base Systems'' proprietary database management system Knowledgeman. KMAN provides the user environment and file management for the specified basic scenarios, and KGRAPH the graphical output of the sensitivity calculations. This software is not included. Due to errors in release 2 of KMAN, PC EASI will not execute properly; release 1.07 of KMAN is required.« less

  10. Cosmology and astrophysics from relaxed galaxy clusters - IV: Robustly calibrating hydrostatic masses with weak lensing


    Applegate, D. E; Mantz, A.; Allen, S. W.; von der Linden, A.; Morris, R. G.; Hilbert, S.; Kelly, P. L.; Burke, D. L.; Ebeling, H.; Rapetti, D. A.; et al


    This is the fourth in a series of papers studying the astrophysics and cosmology of massive, dynamically relaxed galaxy clusters. Here, we use measurements of weak gravitational lensing from the Weighing the Giants project to calibrate Chandra X-ray measurements of total mass that rely on the assumption of hydrostatic equilibrium. This comparison of X-ray and lensing masses measures the combined bias of X-ray hydrostatic masses from both astrophysical and instrumental sources. While we cannot disentangle the two sources of bias, only the combined bias is relevant for calibrating cosmological measurements using relaxed clusters. Assuming a fixed cosmology, and within amore » characteristic radius (r2500) determined from the X-ray data, we measure a lensing to X-ray mass ratio of 0.96 ± 9% (stat) ± 9% (sys). We find no significant trends of this ratio with mass, redshift or the morphological indicators used to select the sample. Our results imply that any departures from hydrostatic equilibrium at these radii are offset by calibration errors of comparable magnitude, with large departures of tens-of-percent unlikely. In addition, we find a mean concentration of the sample measured from lensing data of c200 = 3.0+4.4–1.8. In conclusion, anticipated short-term improvements in lensing systematics, and a modest expansion of the relaxed lensing sample, can easily increase the measurement precision by 30–50%, leading to similar improvements in cosmological constraints that employ X-ray hydrostatic mass estimates, such as on Ωm from the cluster gas mass fraction.« less

  11. Low-loss electron energy loss spectroscopy: An atomic-resolution complement to optical spectroscopies and application to graphene


    Kapetanakis, Myron; Zhou, Wu; Oxley, Mark P.; Lee, Jaekwang; Prange, Micah P.; Pennycook, Stephen J.; Idrobo Tapia, Juan Carlos; Pantelides, Sokrates T.


    Photon-based spectroscopies have played a central role in exploring the electronic properties of crystalline solids and thin films. They are a powerful tool for probing the electronic properties of nanostructures, but they are limited by lack of spatial resolution. On the other hand, electron-based spectroscopies, e.g., electron energy loss spectroscopy (EELS), are now capable of subangstrom spatial resolution. Core-loss EELS, a spatially resolved analog of x-ray absorption, has been used extensively in the study of inhomogeneous complex systems. In this paper, we demonstrate that low-loss EELS in an aberration-corrected scanning transmission electron microscope, which probes low-energy excitations, combined with amore » theoretical framework for simulating and analyzing the spectra, is a powerful tool to probe low-energy electron excitations with atomic-scale resolution. The theoretical component of the method combines density functional theory–based calculations of the excitations with dynamical scattering theory for the electron beam. We apply the method to monolayer graphene in order to demonstrate that atomic-scale contrast is inherent in low-loss EELS even in a perfectly periodic structure. The method is a complement to optical spectroscopy as it probes transitions entailing momentum transfer. The theoretical analysis identifies the spatial and orbital origins of excitations, holding the promise of ultimately becoming a powerful probe of the structure and electronic properties of individual point and extended defects in both crystals and inhomogeneous complex nanostructures. The method can be extended to probe magnetic and vibrational properties with atomic resolution.« less

  12. FDATMOS16 non-linear partitioning and organic volatility distributions in urban aerosols


    Madronich, Sasha; Kleinman, Larry; Conley, Andrew; Lee-Taylor, Julie; Hodzic, A.; Aumont, Bernard


    Gas-to-particle partitioning of organic aerosols (OA) is represented in most models by Raoult’s law, and depends on the existing mass of particles into which organic gases can dissolve. This raises the possibility of non-linear response of particle-phase OA to the emissions of precursor volatile organic compounds (VOCs) that contribute to this partitioning mass. Implications for air quality management are evident: A strong non-linear dependence would suggest that reductions in VOC emission would have a more-than-proportionate benefit in lowering ambient OA concentrations. Chamber measurements on simple VOC mixtures generally confirm the non-linear scaling between OA and VOCs, usually stated as amore » mass-dependence of the measured OA yields. However, for realistic ambient conditions including urban settings, no single component dominates the composition of the organic particles, and deviations from linearity are presumed to be small. Here we re-examine the linearity question using volatility spectra from several sources: (1) chamber studies of selected aerosols, (2) volatility inferred for aerosols sampled in two megacities, Mexico City and Paris, and (3) an explicit chemistry model (GECKO-A). These few available volatility distributions suggest that urban OA may be only slightly super-linear, with most values of the sensitivity exponent in the range 1.1-1.3, also substantially lower than seen in chambers for some specific aerosols. Furthermore, the rather low values suggest that OA concentrations in megacities are not an inevitable convergence of non-linear effects, but can be addressed (much like in smaller urban areas) by proportionate reductions in emissions.« less

  13. Understanding oxygen adsorption on 9.375 at. % Ga-stabilized δ-Pu (111) surface: A DFT study


    Hernandez, Sarah C.; Wilkerson, Marianne P.; Huda, Muhammad N.


    Plutonium (Pu) metal reacts rapidly in the presence of oxygen (O), resulting in an oxide layer that will eventually have an olive green rust appearance over time. Recent experimental work suggested that the incorporation of gallium (Ga) as an alloying impurity to stabilize the highly symmetric high temperature δ-phase lattice may also provide resistance against corrosion/oxidation of plutonium. In this paper, we modeled a 9.375 at. % Ga stabilized δ-Pu (111) surface and investigated adsorption of atomic O using all-electron density functional theory. Key findings revealed that the O bonded strongly to a Pu-rich threefold hollow fcc site with amore » chemisorption energy of –5.06 eV. Migration of the O atom to a Pu-rich environment was also highly sensitive to the surface chemistry of the Pu–Ga surface; when the initial on-surface O adsorption site included a bond to a nearest neighboring Ga atom, the O atom relaxed to a Ga deficient environment, thus affirming the O preference for Pu. Only one calculated final on-surface O adsorption site included a Ga-O bond, but this chemisorption energy was energetically unfavorable. Chemisorption energies for interstitial adsorption sites that included a Pu or Pu-Ga environment suggested that over-coordination of the O atom was energetically unfavorable as well. Electronic structure properties of the on-surface sites, illustrated by the partial density of states, implied that the Ga 4p states indirectly but strongly influenced the Pu 6d states strongly to hybridize with the O 2p states, while also weakly influenced the Pu 5f states to hybridize with the O 2p states, even though Ga was not participating in bonding with O.« less

  14. Role of associated defects in oxygen ion conduction and surface exchange reaction for epitaxial samaria-doped ceria thin films as catalytic coatings


    Yang, Nan; Shi, Yanuo; Schweiger, Sebastian; Strelcov, Evgheni; Foglietti, Vittorio; Orgiani, Pasquale; Balestrino, Giuseppe; Kalinin, Sergei V.; Jennifer L. M. Rupp; Aruta, Carmela; et al


    Samaria-doped ceria (SDC) thin films are particularly important for energy and electronic applications such as micro-solid oxide fuel cells, electrolysers, sensors and memristors. In this paper we report a comparative study investigating ionic conductivity and surface reactions for well-grown epitaxial SDC films varying the samaria doping concentration. With increasing doping above 20 mol% of samaria, an enhancement in the defect association was observed by Raman spectroscopy. The role of such defect associates on the films` oxygen ion transport and exchange was investigated by electrochemical impedance spectroscopy and electrochemical strain microscopy (ESM). The measurements reveal that the ionic transport has amore » sharp maximum in ionic conductivity and drop in its activation energy down to 0.6 eV for 20 mol% doping. Increasing the doping concentration further up to 40 mol%, raises the activation energy substantially by a factor of two. We ascribe the sluggish transport kinetics to the "bulk" ionic-near ordering in case of the heavily doped epitaxial films. Analysis of the ESM first order reversal curve measurements indicate that these associated defects may have a beneficial role by lowering the activation of the oxygen exchange "surface" reaction for heavily doped 40 mol% of samaria. We reveal in a model experiment through a solid solution series of samaria doped ceria epitaxial films that the occurrence of associate defects in the bulk affects the surface charging state of the films to increase the exchange rates. Lastly, the implication of these findings are the design of coatings with tuned oxygen surface exchange by control of bulk associate clusters for future electro-catalytic applications.« less

  15. Soiling of building envelope surfaces and its effect on solar reflectance. Part I: Analysis of roofing product databases


    Sleiman, Mohamad; Ban-Weiss, George; Gilbert, Haley E.; François, David; Berdahl, Paul; Kirchstetter, Thomas W.; Destaillats, Hugo; Levinson, Ronnen


    The use of highly reflective “cool” roofing materials can decrease demand for air conditioning, mitigate the urban heat island effect, and potentially slow global warming. However, initially high roof solar reflectance can be degraded by natural soiling and weathering processes. We evaluated solar reflectance losses after three years of natural exposure reported in two separate databases: the Rated Products Directory of the US Cool Roof Rating Council (CRRC) and information reported by manufacturers to the US Environmental Protection Agency (EPA)’s ENERGY STAR® rating program. Many product ratings were culled because they were duplicative (within a database) or not measured. Amore » second, site-resolved version of the CRRC dataset was created by transcribing from paper records the site-specific measurements of aged solar reflectance in Florida, Arizona and Ohio. Products with high initial solar reflectance tended to lose reflectance, while those with very low initial solar reflectance tended to become more reflective as they aged. Within the site-resolved CRRC database, absolute solar reflectance losses for samples of medium-to-high initial solar reflectance were 2 - 3 times greater in Florida (hot and humid) than in Arizona (hot and dry); losses in Ohio (temperate but polluted) were intermediate. Disaggregating results by product type, factory-applied coating, field-applied coating, metal, modified bitumen, shingle, singleply membrane and tile, revealed that absolute solar reflectance losses were largest for fieldapplied coating, modified bitumen and single-ply membrane products, and smallest for factoryapplied coating and metal products.The 2008 Title 24 provisional aged solar reflectance formula overpredicts the measured aged solar reflectance of 0% to 30% of each product type in the culled public CRRC database. The rate of overprediction was greatest for field-applied coating and single-ply membrane products and least for factory-applied coating

  16. Nanoscopic dynamics of phospholipid in unilamellar vesicles: Effect of gel to fluid phase transition


    Sharma, V. K.; Mamontov, E.; Anunciado, D. B.; O’Neill, H.; Urban, V.


    Dynamics of phospholipids in unilamellar vesicles (ULV) is of interest in biology, medical, and food sciences since these molecules are widely used as biocompatible agents and a mimic of cell membrane systems. We have investigated the nanoscopic dynamics of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) phospholipid in ULV as a function of temperature using elastic and quasielastic neutron scattering (QENS). The dependence of the signal on the scattering momentum transfer, which is a critical advantage of neutron scattering techniques, allows the detailed analysis of the lipid motions that cannot be carried out by other means. In agreement with a differential scanning calorimetry measurement, amore » sharp rise in the elastic scattering intensity below ca. 296 K indicates a phase transition from the high-temperature fluid phase to the low-temperature solid gel phase. The microscopic lipid dynamics exhibits qualitative differences between the solid gel phase (in a measurement at 280 K) and the fluid phase (in a measurement at a physiological temperature of 310 K). The data analysis invariably shows the presence of two distinct motions: the whole lipid molecule motion within a monolayer, or lateral diffusion, and the relatively faster internal motion of the DMPC molecule. The lateral diffusion of the whole lipid molecule is found to be Fickian in character, whereas the internal lipid motions are of localized character, consistent with the structure of the vesicles. The lateral motion slows down by an order of magnitude in the solid gel phase, whereas for the internal motion not only the time scale, but also the character of the motion changes upon the phase transition. In the solid gel phase, the lipids are more ordered and undergo uniaxial rotational motion. However, in the fluid phase, the hydrogen atoms of the lipid tails undergo confined translation diffusion rather than uniaxial rotational diffusion. The localized translational diffusion of the hydrogen

  17. Novel mechanism for scavenging of hypochlorite involving a periplasmic methionine-rich peptide and methionine sulfoxide reductase


    Melnyk, Ryan A.; Youngblut, Matthew D.; Clark, Iain C.; Carlson, Hans K.; Wetmore, Kelly M.; Price, Morgan N.; Lavarone, Anthony T.; Deutschbauer, Adam M.; Arkin, Adam P.; Coates, John D.


    Reactive chlorine species (RCS) defense mechanisms are important for bacterial fitness in diverse environments. In addition to the anthropogenic use of RCS in the form of bleach, these compounds are also produced naturally through photochemical reactions of natural organic matter and in vivo by the mammalian immune system in response to invading microorganisms. To gain insight into bacterial RCS defense mechanisms, we investigated Azospira suillum strain PS, which produces periplasmic RCS as an intermediate of perchlorate respiration. Our studies identified an RCS response involving an RCS stress-sensing sigma/anti-sigma factor system (SigF/NrsF), a soluble hypochlorite-scavenging methionine-rich periplasmic protein (MrpX), and amore » putative periplasmic methionine sulfoxide reductase (YedY1). We investigated the underlying mechanism by phenotypic characterization of appropriate gene deletions, chemogenomic profiling of barcoded transposon pools, transcriptome sequencing, and biochemical assessment of methionine oxidation. Our results demonstrated that SigF was specifically activated by RCS and initiated the transcription of a small regulon centering around yedY1 and mrpX. A yedY1 paralog (yedY2) was found to have a similar fitness to yedY1 despite not being regulated by SigF. Markerless deletions of yedY2 confirmed its synergy with the SigF regulon. MrpX was strongly induced and rapidly oxidized by RCS, especially hypochlorite. Our results suggest a mechanism involving hypochlorite scavenging by sacrificial oxidation of the MrpX in the periplasm. Reduced MrpX is regenerated by the YedY methionine sulfoxide reductase activity. The phylogenomic distribution of this system revealed conservation in several Proteobacteria of clinical importance, including uropathogenic Escherichia coli and Brucella spp., implying a putative role in immune response evasion in vivo. In addition, bacteria are often stressed in the environment by reactive chlorine species (RCS) of

  18. Single-cell sequencing of Thiomargarita reveals genomic flexibility for adaptation to dynamic redox conditions


    Winkel, Matthias; Salman-Carvalho, Verena; Woyke, Tanja; Richter, Michael; Schulz-Vogt, Heide N.; Flood, Beverly E.; Bailey, Jake V.; Mußmann, Marc


    Large, colorless sulfur-oxidizing bacteria (LSB) of the family Beggiatoaceae form thick mats at sulfidic sediment surfaces, where they efficiently detoxify sulfide before it enters the water column. The genus Thiomargarita harbors the largest known free-living bacteria with cell sizes of up to 750 μm in diameter. In addition to their ability to oxidize reduced sulfur compounds, some Thiornargarita spp. are known to store large amounts of nitrate, phosphate and elemental sulfur internally. To date little is known about their energy yielding metabolic pathways, and how these pathways compare to other Beggiatoaceae. Here, we present a draft single-cell genome of amore » chain-forming "Candidatus Thiomargarita nelsonii Thio36", and conduct a comparative analysis to five draft and one full genome of other members of the Beggiatoaceae. "Ca. T. nelsonii Thio36" is able to respire nitrate to both ammonium and dinitrogen, which allows them to flexibly respond to environmental changes. Genes for sulfur oxidation and inorganic carbon fixation confirmed that "Ca. T. nelsonii Thio36" can function as a chemolithoautotroph. Carbon can be fixed via the Calvin-Benson-Bassham cycle, which is common among the Beggiatoaceae. In addition we found key genes of the reductive tricarboxylic acid cycle that point toward an alternative CO2 fixation pathway. Surprisingly, "Ca. T. nelsonii Thio36" also encodes key genes of the C2-cycle that convert 2-phosphoglycolate to 3-phosphoglycerate during photorespiration in higher plants and cyanobacteria. Moreover, we identified a novel trait of a flavin-based energy bifurcation pathway coupled to a Na+-translocating membrane complex (Rnf). The coupling of these pathways may be key to surviving long periods of anoxia. As other Beggiatoaceae "Ca. T. nelsonii Thio36" encodes many genes similar to those of (filamentous) cyanobacteria. In conclusion, the genome of "Ca. T. nelsonii Thio36" provides additional insight into the ecology of giant sulfur

  19. Biochemical and structural characterizations of two Dictyostelium cellobiohydrolases from the amoebozoa kingdom reveal a high level of conservation between distant phylogenetic trees of life


    Hobdey, Sarah E.; Knott, Brandon C.; Momeni, Majid Haddad; Taylor, II, Larry E.; Borisova, Anna S.; Podkaminer, Kara K.; VanderWall, Todd A.; Himmel, Michael E.; Decker, Stephen R.; Beckham, Gregg T.; et al


    Glycoside hydrolase family 7 (GH7) cellobiohydrolases (CBHs) are enzymes often employed in plant cell wall degradation across eukaryotic kingdoms of life, as they provide significant hydrolytic potential in cellulose turnover. To date, many fungal GH7 CBHs have been examined, yet many questions regarding structure-activity relationships in these important natural and commercial enzymes remain. Here, we present the crystal structures and a biochemical analysis of two GH7 CBHs from social amoeba: Dictyostelium discoideum Cel7A (DdiCel7A) and Dictyostelium purpureum Cel7A (DpuCel7A). DdiCel7A and DpuCel7A natively consist of a catalytic domain and do not exhibit a carbohydrate-binding module (CBM). The structures of DdiCel7Amore » and DpuCel7A, resolved to 2.1 Å and 2.7 Å, respectively, are homologous to those of other GH7 CBHs with an enclosed active-site tunnel. Two primary differences between the Dictyostelium CBHs and the archetypal model GH7 CBH, Trichoderma reesei Cel7A (TreCel7A), occur near the hydrolytic active site and the product-binding sites. To compare the activities of these enzymes with the activity of TreCel7A, the family 1 TreCel7A CBM and linker were added to the C terminus of each of the Dictyostelium enzymes, creating DdiCel7ACBM and DpuCel7ACBM, which were recombinantly expressed in T. reesei. DdiCel7ACBM and DpuCel7ACBM hydrolyzed Avicel, pretreated corn stover, and phosphoric acid-swollen cellulose as efficiently as TreCel7A when hydrolysis was compared at their temperature optima. The Ki of cellobiose was significantly higher for DdiCel7ACBM and DpuCel7ACBM than for TreCel7A: 205, 130, and 29 μM, respectively. Finally, taken together, the present study highlights the remarkable degree of conservation of the activity of these key natural and industrial enzymes across quite distant phylogenetic trees of life.« less

  20. Impact of induced seismic events on seal integrity, Texas Gulf Coast


    Nicot, Jean-Philippe; Meckel, Timothy A.; Carr, David A.; Oldenburg, Curtis M.


    Recent publications have suggested that large-scale CO2 injection could trigger earthquakes and that even small- to moderate-sized earthquakes may threaten the seal integrity of the injection zone, and potentially damage buildings and other surface structures. In this study, we compared seal thickness to estimated fault displacement due to a single hypothetical seismic event in a selected area of the Texas Gulf Coast comprising an offshore strip of state waters along two Texas counties. To evaluate the slip generated by a single seismic event, we compiled well log information on shale/sand sequences and seismic information on fault geometric characteristics of amore » section of Lower Miocene age. The section is thousands of feet thick and is overlain and underlain by marine shales (Amph. B and Anahuac, respectively) that are relatively easy to correlate between wells. The Amph. B. shale is the secondary and ultimate seal for all injection intervals in the Lower Miocene. Given its thickness, no realistic seismic event or small series of seismic events will offset it significantly. However, this may not be true of smaller local primary seals. An analysis of geophysical logs of a total of 71 wells yielded a total of 2,871 sand / shale binary intervals. An analysis of the dedicated 3D seismic survey counted 723 fault traces at five roughly horizontal horizons within the Lower Miocene Fault displacement estimated using the product of the fault length times an uncertain multiplier coefficient assumed to follow a triangular distribution with a 10-3 to 10-5 range and a mode of 8 × 10-5. We then compared estimated single-event fault displacements to seal thicknesses by means of a Monte-Carlo analysis. Only 1.8% of thickness/displacement pairs display a displacement greater than 20% of the seal thickness. Only 0.26% of the pairs result in a displacement of half the seal thickness and only 0.05% of thickness/displacement pairs result in a clear seal rupture. The next step

  1. Cellulosic ethanol production via consolidated bioprocessing at 75 °C by engineered Caldicellulosiruptor bescii


    Chung, Daehwan; Cha, Minseok; Snyder, Elise N.; Elkins, James G.; Guss, Adam M.; Westpheling, Janet


    In this paper, we report that the C. bescii genome does not encode an acetaldehyde/alcohol dehydrogenase or an acetaldehyde dehydrogenase and no ethanol production is detected in this strain. The recent introduction of an NADH-dependent AdhE from C. thermocellum (Fig. 1a) in an ldh mutant of this strain resulted in production of ethanol from un-pretreated switchgrass, but the thermolability of the C. thermocellum AdhE at the optimum growth temperature of C. bescii (78 °C) meant that ethanol was not produced above 65 °C. The adhB and adhE genes from Thermoanaerobacter pseudethanolicus 39E, an anaerobic thermophile that produces ethanol as amore » major fermentation product at 70 °C, were cloned and expressed in an ldh deletion mutant of C. bescii. The engineered strains produced ethanol at 75 °C, near the ethanol boiling point. The AdhB expressing strain produced ethanol (1.4 mM on Avicel, 0.4 mM on switchgrass) as well as acetate (13.0 mM on Avicel, 15.7 mM on switchgrass). The AdhE expressing strain produced more ethanol (2.3 mM on Avicel, 1.6 mM on switchgrass) and reduced levels of acetate (12.3 mM on Avicel, 15.1 mM on switchgrass). These engineered strains produce cellulosic ethanol at the highest temperature of any microorganism to date. In addition, the addition of 40 mM MOPS to the growth medium increased the maximal growth yield of C. bescii by approximately twofold. In conclusion, the utilization of thermostable enzymes will be critical to achieving high temperature CBP in bacteria such as C. bescii. The ability to produce ethanol at 75 °C, near its boiling point, raises the possibility that process optimization could allow in situ product removal of this end product to mitigate ethanol toxicity.« less

  2. Quantifying the impacts of land surface schemes and dynamic vegetation on the model dependency of projected changes in surface energy and water budgets


    Yu, Miao; Wang, Guiling; Chen, Haishan


    Assessing and quantifying the uncertainties in projected future changes of energy and water budgets over land surface are important steps toward improving our confidence in climate change projections. In our study, the contribution of land surface models to the inter-GCM variation of projected future changes in land surface energy and water fluxes are assessed based on output from 19 global climate models (GCMs) and offline Community Land Model version 4 (CLM4) simulations driven by meteorological forcing from the 19 GCMs. Similar offline simulations using CLM4 with its dynamic vegetation submodel are also conducted to investigate how dynamic vegetation feedback, amore » process that is being added to more earth system models, may amplify or moderate the intermodel variations of projected future changes. Projected changes are quantified as the difference between the 2081–2100 period from the Representative Concentration Pathway 8.5 (RCP8.5) future experiment and the 1981–2000 period from the historical simulation. Under RCP8.5, projected changes in surface water and heat fluxes show a high degree of model dependency across the globe. Although precipitation is very likely to increase in the high latitudes of the Northern Hemisphere, a high degree of model-related uncertainty exists for evapotranspiration, soil water content, and surface runoff, suggesting discrepancy among land surface models (LSMs) in simulating the surface hydrological processes and snow-related processes. Large model-related uncertainties for the surface water budget also exist in the Tropics including southeastern South America and Central Africa. Moreover, these uncertainties would be reduced in the hypothetical scenario of a single near-perfect land surface model being used across all GCMs, suggesting the potential to reduce uncertainties through the use of more consistent approaches toward land surface model development. Under such a scenario, the most significant reduction is likely to

  3. Biochemical and Structural Characterization of Two Dictyostelium Cellobiohydrolases from the Amoebozoa Kingdom Reveal a High Level of Conservation Between Distant Phylogenetic Trees of Life


    Hobdey, Sarah E.; Knott, Brandon C.; Momeni, Majid Haddad; Taylor, II, Larry E.; Borisova, Anna S.; Podkaminer, Kara K.; VanderWall, Todd A.; Himmel, Michael E.; Decker, Stephen R.; Beckham, Gregg T.; et al


    Glycoside Hydrolase Family 7 (GH7) cellobiohydrolases (CBHs) are commonly employed enzymes in plant cell wall degradation across eukaryotic kingdoms of life, as they provide significant hydrolytic potential in cellulose turnover. To date, many fungal GH7 CBHs have been examined, yet many questions remain regarding structure-activity relationships in these important natural and commercial enzymes. Here, we present crystal structures and biochemical analysis of two GH7 CBHs from social amoeba: Dictyostelium discoideum and Dictyostelium purpureum (DdiCel7A and DpuCel7A, respectively). DdiCel7A and DpuCel7A natively consist of a catalytic domain and do not exhibit a carbohydrate-binding module (CBM). The structures, resolved to 2.1 Amore » (DdiCel7A), and 2.7 A (DpuCel7A), are homologous to other GH7 CBHs with an enclosed active site tunnel. Two primary differences between the Dictyostelium CBHs and the archetypal model GH7 CBH from Trichoderma reesei Cel7A (TreCel7A) occur near the hydrolytic active site and the product binding sites. To compare the activity of these enzymes with TreCel7A, the Family 1 TreCel7A CBM and linker was added to the C-terminus of the Dictyostelium enzymes, DdiCel7ACBM and DpuCel7ACBM, which were recombinantly expressed in T. reesei. DdiCel7ACBM and DpuCel7ACBM hydrolyze Avicel, pretreated corn stover, and phosphoric acid swollen cellulose as efficiently as TreCel7A when compared at their temperature optima. The Ki of cellobiose is significantly higher for DdiCel7ACBM and DpuCel7ACBM than for TreCel7A: 205, 130, and 29 uM, respectively. Taken together, the present study highlights the remarkable conservation in the activity of these key natural and industrial enzymes across quite distant phylogenetic trees of life.« less

  4. Molecular transformations of phenolic SOA during photochemical aging in the aqueous phase: competition among oligomerization, functionalization, and fragmentation


    Yu, L.; Smith, J.; Laskin, A.; George, K. M.; Anastasio, C.; Laskin, J.; Dillner, A. M.; Zhang, Q.


    Organic aerosol is formed and transformed in atmospheric aqueous phases (e.g., cloud and fog droplets and deliquesced airborne particles containing small amounts of water) through a multitude of chemical reactions. Understanding these reactions is important for a predictive understanding of atmospheric aging of aerosols and their impacts on climate, air quality, and human health. In this study, we investigate the chemical evolution of aqueous secondary organic aerosol (aqSOA) formed during reactions of phenolic compounds with two oxidants the triplet excited state of an aromatic carbonyl (3C*) and hydroxyl radical (OH). Changes in the molecular composition of aqSOA as amorefunction of aging time are characterized using an offline nanospray desorption electrospray ionization mass spectrometer (nano-DESI MS) whereas the real-time evolution of SOA mass, elemental ratios, and average carbon oxidation state (OSC) are monitored using an online aerosol mass spectrometer (AMS). Our results indicate that oligomerization is an important aqueous reaction pathway for phenols, especially during the initial stage of photooxidation equivalent to ? 2 h irradiation under midday, winter solstice sunlight in northern California. At later reaction times functionalization (i.e., adding polar oxygenated functional groups to the molecule) and fragmentation (i.e., breaking of covalent bonds) become more important processes, forming a large variety of functionalized aromatic and open-ring products with higher OSC values. Fragmentation reactions eventually dominate the photochemical evolution of phenolic aqSOA, forming a large number of highly oxygenated open-ring molecules with carbon numbers (nC) below 6. The average nC of phenolic aqSOA decreases while average OSC increases over the course of photochemical aging. In addition, the saturation vapor pressures C*) of dozens of the most abundant phenolic aqSOA molecules are estimated. A wide range of C* values is observed

  5. A constitutive expression system for glycosyl hydrolase family 7 cellobiohydrolases in Hypocrea jecorina


    Linger, Jeffrey G.; Taylor, II, Larry E.; Baker, John O.; Vander Wall, Todd; Hobdey, Sarah E.; Podkaminer, Kara; Himmel, Michael E.; Decker, Stephen R.


    One of the primary industrial-scale cellulase producers is the ascomycete fungus, Hypocrea jecorina, which produces and secretes large quantities of diverse cellulolytic enzymes. Perhaps the single most important biomass degrading enzyme is cellobiohydrolase I (cbh1or Cel7A) due to its enzymatic proficiency in cellulose depolymerization. However, production of Cel7A with native-like properties from heterologous expression systems has proven difficult. In this study, we develop a protein expression system in H. jecorina (Trichoderma reesei) useful for production and secretion of heterologous cellobiohydrolases from glycosyl hydrolase family 7. Building upon previous work in heterologous protein expression in filamentous fungi, we have integrated amore » native constitutive enolase promoter with the native cbh1 signal sequence. The results are the following: The constitutive eno promoter driving the expression of Cel7A allows growth on glucose and results in repression of the native cellulase system, severely reducing background endo- and other cellulase activity and greatly simplifying purification of the recombinant protein. Coupling this system to a Δcbh1 strain of H. jecorina ensures that only the recombinant Cel7A protein is produced. Two distinct transformant colony morphologies were observed and correlated with high and null protein production. Production levels in ‘fast’ transformants are roughly equivalent to those in the native QM6a strain of H. jecorina, typically in the range of 10 to 30 mg/L when grown in continuous stirred-tank fermenters. ‘Slow’ transformants showed no evidence of Cel7A production. Specific activity of the purified recombinant Cel7A protein is equivalent to that of native protein when assayed on pretreated corn stover, as is the thermal stability and glycosylation level. Purified Cel7A produced from growth on glucose demonstrated remarkably consistent specific activity. Purified Cel7A from the same strain grown on lactose

  6. Determination of the optical properties of La2-xBaxCuO₄ for several dopings, including the anomalous x=1/8 phase


    Homes, C. C.; Hücker, M.; Li, Q.; Xu, Z. J.; Wen, J. S.; Gu, G. D.; Tranquada, J. M.


    The optical properties of single crystals of the high-temperature superconductor La2-xBaxCuO₄ have been measured over a wide frequency and temperature range for light polarized in the a-b planes and along the c axis. Three different Ba concentrations have been examined, x=0.095 with a critical temperature Tc=32 K, x=0.125 where the superconductivity is dramatically weakened with Tc≅2.4 K, and x=0.145 with Tc≅24 K. The in-plane behavior of the optical conductivity for these materials at high temperature is described by a Drude-like response with a scattering rate that decreases with temperature. Below Tc in the x=0.095 and 0.145 materials there is amore » clear signature of the formation of a superconducting state in the optical properties allowing the superfluid density (ρs0) and the penetration depth to be determined. In the anomalous 1/8 phase, some spectral weight shifts from lower to higher frequency (≳300 cm⁻¹) on cooling below the spin-ordering temperature Tso≅42 K, associated with the onset of spin-stripe order; we discuss alternative interpretations in terms of a conventional density-wave gap versus the response to pair-density-wave superconductivity. The two dopings for which a superconducting response is observed both fall on the universal scaling line ρs0/8≅4.4σdcTc, which is consistent with the observation of strong dissipation within the a-b planes. The optical properties for light polarized along the c axis reveal an insulating character dominated by lattice vibrations, superimposed on a weak electronic background. No Josephson plasma edge is observed in the low-frequency reflectance along the c axis for x=1/8; however, sharp plasma edges are observed for x=0.095 and 0.145 below Tc.« less

  7. Observations of the scale-dependent turbulence and evaluation of the flux–gradient relationship for sensible heat for a closed Douglas-fir canopy in very weak wind conditions


    Vickers, D.; Thomas, C. K.


    Observations of the scale-dependent turbulent fluxes, variances, and the bulk transfer parameterization for sensible heat above, within, and beneath a tall closed Douglas-fir canopy in very weak winds are examined. The daytime sub-canopy vertical velocity spectra exhibit a double-peak structure with peaks at timescales of 0.8 s and 51.2 s. A double-peak structure is also observed in the daytime sub-canopy heat flux co-spectra. The daytime momentum flux co-spectra in the upper bole space and in the sub-canopy are characterized by a relatively large cross-wind component, likely due to the extremely light and variable winds, such that the definition of amore » mean wind direction, and subsequent partitioning of the momentum flux into along- and cross-wind components, has little physical meaning. Positive values of both momentum flux components in the sub-canopy contribute to upward transfer of momentum, consistent with the observed sub-canopy secondary wind speed maximum. For the smallest resolved scales in the canopy at nighttime, we find increasing vertical velocity variance with decreasing timescale, consistent with very small eddies possibly generated by wake shedding from the canopy elements that transport momentum, but not heat. Unusually large values of the velocity aspect ratio within the canopy were observed, consistent with enhanced suppression of the horizontal wind components compared to the vertical by the very dense canopy. The flux–gradient approach for sensible heat flux is found to be valid for the sub-canopy and above-canopy layers when considered separately in spite of the very small fluxes on the order of a few W m−2 in the sub-canopy. However, single-source approaches that ignore the canopy fail because they make the heat flux appear to be counter-gradient when in fact it is aligned with the local temperature gradient in both the sub-canopy and above-canopy layers. While sub-canopy Stanton numbers agreed well with values typically reported

  8. Structural, thermal, magnetic, and electronic transport properties of the LaNi₂(Ge1-xPx)₂ system


    Goetsch, R. J.; Anand, V. K.; Pandey, Abhishek; Johnston, D. C.


    Polycrystalline samples of LaNi₂(Ge1-xPx)₂ (x=0,0.25,0.50,0.75,1) were synthesized and their properties investigated by x-ray diffraction (XRD) measurements at room temperature and by heat capacity Cp, magnetic susceptibility χ, and electrical resistivity ρ measurements versus temperature T from 1.8 to 350 K. Rietveld refinements of powder XRD patterns confirm that these compounds crystallize in the body-centered-tetragonal ThCr₂Si₂-type structure (space group I4/mmm) with composition-dependent lattice parameters that slightly deviate from Vegard's law. The ρ(T) measurements showed a positive temperature coefficient for all samples from 1.8 to 300 K, indicating that all compositions in this system are metallic. The low-T Cp measurements yield amore » rather large Sommerfeld electronic specific heat coefficient γ=12.4(2) mJ/mol K² for x=0, reflecting a large density of states at the Fermi energy that is comparable with the largest values found for the AFe₂As₂ class of materials with the same crystal structure. The γ decreases approximately linearly with x to 7.4(1) mJ/mol K² for x=1. The χ measurements show nearly temperature-independent paramagnetic behavior across the entire range of compositions except for LaNi₂Ge₂, where a broad peak is observed at ≈300 K from χ(T) measurements up to 1000 K that may arise from short-range antiferromagnetic correlations in a quasi-two-dimensional magnetic system. High-accuracy Padé approximants representing the Debye lattice heat capacity and Bloch-Grüneisen electron-phonon resistivity functions versus T are presented and are used to analyze our experimental Cp(T) and ρ(T) data, respectively, for 1.8K≤T≤300 K. The T dependences of ρ for all samples are well-described over this T range by the Bloch-Grüneisen model, although the observed ρ(300 K) values are larger than calculated from this model. A significant T dependence of the Debye temperature determined from the Cp(T) data was observed

  9. Characterization of Shiga toxin subtypes and virulence genes in porcine Shiga toxin-producing Escherichia coli


    Baranzoni, Gian Marco; Fratamico, Pina M.; Gangiredla, Jayanthi; Patel, Isha; Bagi, Lori K.; Delannoy, Sabine; Fach, Patrick; Boccia, Federica; Anastasio, Aniello; Pepe, Tiziana


    Similar to ruminants, swine have been shown to be a reservoir for Shiga toxin-producing Escherichia coli (STEC), and pork products have been linked with outbreaks associated with STEC O157 and O111:H-. STEC strains, isolated in a previous study from fecal samples of late-finisher pigs, belonged to a total of 56 serotypes, including O15:H27, O91:H14, and other serogroups previously associated with human illness. The isolates were tested by polymerase chain reaction (PCR) and a high-throughput real-time PCR system to determine the Shiga toxin (Stx) subtype and virulence-associated and putative virulence-associated genes they carried. Select STEC strains were further analyzed using amore » Minimal Signature E. coli Array Strip. As expected, stx2e (81%) was the most common Stx variant, followed by stx1a (14%), stx2d (3%), and stx1c (1%). The STEC serogroups that carried stx2d were O15:H27, O159:H16 and O159:H-. Similar to stx2a and stx2c, the stx2d variant is associated with development of hemorrhagic colitis and hemolytic uremic syndrome, and reports on the presence of this variant in STEC strains isolated from swine are lacking. Moreover, the genes encoding heat stable toxin (estIa) and enteroaggregative E. coli heat stable enterotoxin-1 (astA) were commonly found in 50 and 44% of isolates, respectively. The hemolysin genes, hlyA and ehxA, were both detected in 7% of the swine STEC strains. Although the eae gene was not found, other genes involved in host cell adhesion, including lpfAO113 and paa were detected in more than 50% of swine STEC strains, and a number of strains also carried iha, lpfAO26, lpfAO157, fedA, orfA, and orfB. Furthermore, the present work provides new insights on the distribution of virulence factors among swine STEC strains and shows that swine may carry Stx1a-, Stx2e-, or Stx2d-producing E. coli with virulence gene profiles associated with human infections.« less

  10. Fighting Ebola with novel spore decontamination technologies for the military


    Doona, Christopher J.; Feeherry, Florence E.; Kustin, Kenneth; Olinger, Gene G.; Setlow, Peter; Malkin, Alexander J.; Leighton, Terrance


    Recently, global public health organizations such as Doctors without Borders (MSF), the World Health Organization (WHO), Public Health Canada, National Institutes of Health (NIH), and the U.S. government developed and deployed Field Decontamination Kits (FDKs), a novel, lightweight, compact, reusable decontamination technology to sterilize Ebola-contaminated medical devices at remote clinical sites lacking infra-structure in crisis-stricken regions of West Africa (medical waste materials are placed in bags and burned). The basis for effectuating sterilization with FDKs is chlorine dioxide (ClO2) produced from a patented invention developed by researchers at the US Army Natick Soldier RD&E Center (NSRDEC) and commercialized as amore » dry mixed-chemical for bacterial spore decontamination. In fact, the NSRDEC research scientists developed an ensemble of ClO2 technologies designed for different applications in decontaminating fresh produce; food contact and handling surfaces; personal protective equipment; textiles used in clothing, uniforms, tents, and shelters; graywater recycling; airplanes; surgical instruments; and hard surfaces in latrines, laundries, and deployable medical facilities. These examples demonstrate the far-reaching impact, adaptability, and versatility of these innovative technologies. Here, we present the unique attributes of NSRDEC’s novel decontamination technologies and a Case Study of the development of FDKs that were deployed in West Africa by international public health organizations to sterilize Ebola-contaminated medical equipment. FDKs use bacterial spores as indicators of sterility. We review the properties and structures of spores and the mechanisms of bacterial spore inactivation by ClO2. We also review mechanisms of bacterial spore inactivation by novel, emerging, and established non-thermal technologies for food preservation, such as high pressure processing, irradiation, cold plasma, and chemical sanitizers, using an array of

  11. Molecular transformations of phenolic SOA during photochemical aging in the aqueous phase: competition among oligomerization, functionalization, and fragmentation


    Yu, Lu; Smith, Jeremy; Laskin, Alexander; George, Katheryn M.; Anastasio, Cort; Laskin, Julia; Dillner, Ann M.; Zhang, Qi


    Organic aerosol is formed and transformed in atmospheric aqueous phases (e.g., cloud and fog droplets and deliquesced airborne particles containing small amounts of water) through a multitude of chemical reactions. Understanding these reactions is important for a predictive understanding of atmospheric aging of aerosols and their impacts on climate, air quality, and human health. In this study, we investigate the chemical evolution of aqueous secondary organic aerosol (aqSOA) formed during reactions of phenolic compounds with two oxidants – the triplet excited state of an aromatic carbonyl (3C∗) and hydroxyl radical (•OH). Changes in the molecular composition of aqSOA as amore » function of aging time are characterized using an offline nanospray desorption electrospray ionization mass spectrometer (nano-DESI MS) whereas the real-time evolution of SOA mass, elemental ratios, and average carbon oxidation state (OSC) are monitored using an online aerosol mass spectrometer (AMS). Our results indicate that oligomerization is an important aqueous reaction pathway for phenols, especially during the initial stage of photooxidation equivalent to  ∼  2 h irradiation under midday winter solstice sunlight in Northern California. At later reaction times functionalization (i.e., adding polar oxygenated functional groups to the molecule) and fragmentation (i.e., breaking of covalent bonds) become more important processes, forming a large variety of functionalized aromatic and open-ring products with higher OSC values. Fragmentation reactions eventually dominate the photochemical evolution of phenolic aqSOA, forming a large number of highly oxygenated ring-opening molecules with carbon numbers (nC) below 6. The average nC of phenolic aqSOA decreases while average OSC increases over the course of photochemical aging. In addition, the saturation vapor pressures (C∗) of dozens of the most abundant phenolic aqSOA molecules are estimated. A wide range of C∗ values

  12. PHITS-2.76, Particle and Heavy Ion Transport code System

    Energy Science and Technology Software Center (OSTI)


    Version 03 PHITS can deal with the transport of almost all particles (nucleons, nuclei, mesons, photons, and electrons) over wide energy ranges, using several nuclear reaction models and nuclear data libraries. Geometrical configuration of the simulation can be set with GG (General Geometry) or CG (Combinatorial Geometry). Various quantities such as heat deposition, track length and production yields can be deduced from the simulation, using implemented estimator functions called "tally". The code also has amore » function to draw 2D and 3D figures of the calculated results as well as the setup geometries, using a code ANGEL. The physical processes included in PHITS can be divided into two categories, transport process and collision process. In the transport process, PHITS can simulate motion of particles under external fields such as magnetic and gravity. Without the external fields, neutral particles move along a straight trajectory with constant energy up to the next collision point. However, charge particles interact many times with electrons in the material losing energy and changing direction. PHITS treats ionization processes not as collision but as a transport process, using the continuous-slowing-down approximation. The average stopping power is given by the charge density of the material and the momentum of the particle taking into account the fluctuations of the energy loss and the angular deviation. In the collision process, PHITS can simulate the elastic and inelastic interactions as well as decay of particles. The total reaction cross section, or the life time of the particle is an essential quantity in the determination of the mean free path of the transport particle. According to the mean free path, PHITS chooses the next collision point using the Monte Carlo method. To generate the secondary particles of the collision, we need the information of the final states of the collision. For neutron induced reactions in low energy region, PHITS employs

  13. Utilizing rare earth elements as tracers in high TDS reservoir brines in CCS applications


    McLing, Travis; Smith, William; Smith, Robert


    In this paper we report the result of research associated with the testing of a procedures necessary for utilizing natural occurring trace elements, specifically the Rare Earth Elements (REE) as geochemical tracers in Carbon Capture and Storage (CCS) applications. Trace elements, particularly REE may be well suited to serve as in situ tracers for monitoring geochemical conditions and the migration of CO₂-charged waters within CCS storage systems. We have been conducting studies to determine the efficacy of using REE as a tracer and characterization tool in the laboratory, at a CCS analogue site in Soda Springs, Idaho, and at amore » proposed CCS reservoir at the Rock Springs Uplift, Wyoming. Results from field and laboratory studies have been encouraging and show that REE may be an effective tracer in CCS systems and overlying aquifers. In recent years, a series of studies using REE as a natural groundwater tracer have been conducted successfully at various locations around the globe. Additionally, REE and other trace elements have been successfully used as in situ tracers to describe the evolution of deep sedimentary Basins. Our goal has been to establish naturally occurring REE as a useful monitoring measuring and verification (MMV) tool in CCS research because formation brine chemistry will be particularly sensitive to changes in local equilibrium caused by the addition of large volumes of CO₂. Because brine within CCS target formations will have been in chemical equilibrium with the host rocks for millions of years, the addition of large volumes of CO₂ will cause reactions in the formation that will drive changes to the brine chemistry due to the pH change caused by the formation of carbonic acid. This CO₂ driven change in formation fluid chemistry will have a major impact on water rock reaction equilibrium in the formation, which will impart a change in the REE fingerprint of the brine that can measured and be used to monitor in situ reservoir