National Library of Energy BETA

Sample records for nty syc amore

  1. 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

  2. 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.

  3. 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 meshing, corrected somewhat by employing effective fuel heat conduction values. The effectiveness of switching between the highest fidelity model and lower fidelity model as a function of time was assessed using the neutronics problem. Based upon work completed to date, one concludes that the time switching is effective in annealing out differences between the highest and lower fidelity solutions. The effectiveness of using a lower fidelity GPT solution, along with a prolongation operator, to estimate the QoI was also assessed. The utilization of a lower fidelity GPT solution was done in an attempt to avoid the high computational burden associated with solving for the highest fidelity GPT solution. Based upon work completed to date, one concludes that the lower fidelity adjoint solution is not sufficiently accurate with regard to estimating the QoI; however, a formulation has been revealed that may provide a path for addressing this shortcoming.

  4. 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.

  5. U.S. Department of Energy and NTI Announce Key Nonproliferation...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Initiative to Combat Nuclear Terrorism, recently announced by Presidents Bush and Putin." ... can we reduce the threat of nuclear terrorism," said NNSA Administrator Linton F. Brooks. ...

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

    Broader source: All U.S. Department of Energy (DOE) Office 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...

  7. 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

  8. Seychelles: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    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...

  9. Center for Nanophase Materials Sciences (CNMS) - Nanomaterials Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Institute (NTI): Computational Nanoscience End-station (CNE) NANOMATERIALS THEORY INSTITUTE (NTI): Computational Nanoscience End-station (CNE) In analogy to experimental end-stations at large experimental facilities, the Computational Nanoscience End-station (CNE) provides users with the leading edge scientific instrumentation (i.e., modeling software) and expertise to perform scientific research at scale on leadership computing facilities such as the Oak Ridge Leadership Computing Facility

  10. 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...

  11. Hyperfine field and magnetic structure in the B phase of CeCoIn5...

    Office of Scientific and Technical Information (OSTI)

    information resources in energy science and technology. ... We re-analyze Nuclear Magnetic Resonance (NMR) spectra ... emerge in amore highly clean system. less Authors: ...

  12. 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 circular tanks at the Bonneville Dam Juvenile Monitoring Facility. Overall mortality ranged weekly from 45 to 72% for YCH, 55 to 83% for STH, and 56 to 84% for SYC. The high background mortality in all groups and species made it difficult to discern tag effects. However, for YCH, STH, and SYC, the Tagged treatment groups had the highest overall mean mortality - 62%, 79%, and 76%, respectively. Fungal infections were found on 35% of all fish. Mean tag burden for the Tagged treatment group was relatively low for YCH (1.7%) and moderate for SYC (4.2%), while STH had a very low mean tag burden (0.7%). Tag burden was significantly higher in the Tagged treatment group for all species when compared to the Sham treatment group because of the presence of two tags. Surgeon performance did not contribute to the difference in mortality between the Sham and Tagged treatment groups. Tag expulsion from fish that survived to the end of the 30-day experiment was low but occurred in all species, with only two PIT tags and one AT lost, one tag per species. The high background mortality in this experiment was not limited to a treatment, temperature, or month. The decreased number of surviving fish influenced our experimental results and thus analyses. For future research, we recommend that a more natural exposure to monitor tag effects and other factors, such as swimming ability and predator avoidance, be considered to determine the effects of AT- and PIT- implantation on fishes.

  13. LANL: AOT & LANSCE The Pulse May 2010

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    a tetragonal structure at 240K. The structural order is lost at 270 K, and it becomes amor- phous. The green line is the difference between observed and measured pair...

  14. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... elastic form factor ratio musub pGsub EpGsub Mp in the range Qsup 2 0.3-0.7 ... from previous world data and fits, indicating amore smaller Gsub Ep at this region. ...

  15. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... We have also built a Geant4 based simulation for amore prototype device and report some of the results from these simulations. less Full Text Available February 2014 , IEEE ...

  16. 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.

  17. 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.

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    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)


  19. Ahn, S. K.; Pickel, D. L.; Kochemba, W. M.; Chen, J. H.; Uhrig, D.; Hinestrosa, J. P.; Carrillo, J. M.;

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Publications from the NTI Ahn, S. K.; Pickel, D. L.; Kochemba, W. M.; Chen, J. H.; Uhrig, D.; Hinestrosa, J. P.; Carrillo, J. M.; Shao, M.; Do, C.; Messman, J. M.; Brown, W. M.; Sumpter, B. G.; Kilbey, S. M., "Poly(3- hexylthiophene) Molecular Bottlebrushes via Ring-Opening Metathesis Polymerization: Macromolecular Architecture Enhanced Aggregation," ACS Macro Lett. 2 (8), 761-765 (2013). Al-Hassanieh, K. A.; Rincón, J.; Dagotto, E.; Alvarez, G., "Wave-Packet Dynamics in the One-

  20. 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.

  1. 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


    Office of Legacy Management (LM)

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

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)


  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. Enron Documents

    Energy Savers [EERE]

    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 __ ..

  12. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  14. Fragile structural transition in Mo3Sb7

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 amorecritical value and essential for the structural transition. Futhermore, all dopants suppress the superconductivity of Mo3Sb7. The tetragonal structure is not necessary for superconductivity.less

  15. Chirality-selected phase behaviour in ionic polypeptide complexes

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  2. 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

  3. 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

  4. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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. Additional 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

  13. 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

  14. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 T F for pions was -0.29 FF+ and K+. Amore »negative asymmetry is observed for π–. The magnitudes of the asymmetries follow |Aπ –|π +|K +|. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  19. Using Ecosystem Experiments to Improve Vegetation Models

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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. Dissolution and Separation of Aluminum and Aluminosilicates

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  3. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  9. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  11. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  18. A tamper-indicating quantum seal

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  2. Selectivity and resistance to poisons of commercial hydrogen sensors

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  3. Hydrodynamic schooling of flapping swimmers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  8. Application of Bayes' theorem for pulse shape discrimination

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  10. Laboratory Measurements of White Dwarf Photospheric Spectral Lines. Hβ

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Falcon, Ross Edward; Sandia National Lab.; Rochau, Gregory A.; Bailey, James E.; Gomez, Thomas; Sandia National Lab.; 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. This work establishes an experimental foundation for the future investigation of relative shapes and strengths between different hydrogen Balmer lines.« less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  12. Structural phase transition and phonon instabilities in Cu12Sb4S13

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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. Basic features of the pion valence-quark distribution function

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  18. 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

  19. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  2. 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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  4. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  11. 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 amoreGoldSim 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

  12. MEIC electron cooling program

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  13. Azasugar inhibitors as pharmacological chaperones for Krabbe disease

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  17. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  3. Physically motivated global alignment method for electron tomography

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  7. 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

  8. Optimizing Monitoring Designs under Alternative Objectives

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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


    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

  11. High resolution spectroscopic study of BeΛ10

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  12. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  14. 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

  15. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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, Metshovi, and the F-Gamma consortium. Some of the MAGIC observations were affected by amoresand 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  18. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Salerno, Kenneth Michael; Bolintineanu, Dan; Lane, J. Matthew; 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  3. 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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

  10. 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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 in the literature, our estimates for the above-canopy Stanton number were much larger, which likely leads to underestimated modeled sensible heat fluxes above dark warm closed canopies.« less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 was to compare the magnitude of the event generated by such a displacement to documented magnitudes of “large” earthquakes generated by waterflooding and fluid disposal. Based on this analysis, we conclude that seismicity that may arise from CO2 injection appears not to be a serious complication for CO2 storage integrity, at least in the Gulf Coast area.« less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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, varying from -20 ?g m-3 for functionalized phenolic oligomers to > 10 ?g m-3 for small open-ring species. The detection of abundant extremely low volatile organic compounds (ELVOC) indicates that aqueous reactions of phenolic compounds are likely an important source of ELVOC in the atmosphere.less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 for each composition. No clear evidence for bulk superconductivity or any other long-range phase transition was found for any of the LaNi₂(Ge1-xPx)₂ compositions studied.« less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 either anthropogenic or natural origin, but little is known of the defense mechanisms they have evolved. Using a microorganism that generates RCS internally as part of its respiratory process allowed us to uncover a novel defense mechanism based on RCS scavenging by reductive reaction with a sacrificial methionine-rich peptide and redox recycling through a methionine sulfoxide reductase. As a result, this system is conserved in a broad diversity of organisms, including some of clinical importance, invoking a possible important role in innate immune system evasion.« less

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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

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

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    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 conditions. Our research has shown that the REE signature imparted to the formation fluid by the introduction of CO₂ to the formation, can be measured and tracked as part of an MMV program. Additionally, this REE fingerprint may serve as an ideal tracer for fluid migration, both within the CCS target formation, and should formation fluids migrate into overlying aquifers. However application of REE and other trace elements to CCS system is complicated by the high salt content of the brines contained within the target formations. In the United States by regulation, in order for a geologic reservoir to be considered suitable for carbon storage, it must contain formation brine with total dissolved solids (TDS) > 10,000 ppm, and in most cases formation brines have TDS well in excess of that threshold. The high salinity of these brines creates analytical problems for elemental analysis, including element interference with trace metals in Inductively Coupled Plasma Mass Spectroscopy (ICP-MS) (i.e. element mass overlap due to oxide or plasma phenomenon). Additionally, instruments like the ICP-MS that are sensitive enough to measure trace elements down to the parts per trillion level are quickly oversaturated when water TDS exceeds much more than 1,000 ppm. Normally this problem is dealt with through dilution of the sample, bringing the water chemistry into the instruments working range. However, dilution is not an option when analyzing these formation brines for trace metals, because trace elements, specifically the REE, which occur in aqueous solutions at the parts per trillion levels. Any dilution of the sample would make REE detection impossible. Therefore, the ability to use trace metals as in situ natural tracers in high TDS brines environments requires the development of methods for pre-concentrating trace elements, while reducing the salinity and associated elemental interference such that the brines can be routinely analyzed by standard ICP-MS methods. As part of the Big Sky Carbon Sequestration Project the INL-CAES has developed a rapid, easy to use process that pre-concentrates trace metals, including REE, up to 100x while eliminating interfering ions (e.g. Ba, Cl). The process is straightforward, inexpensive, and requires little infrastructure, using only a single chromatography column with inexpensive, reusable, commercially available resins and wash chemicals. The procedure has been tested with synthetic brines (215,000 ppm or less TDS) and field water samples (up to 5,000 ppm TDS). Testing has produced data of high quality with REE capture efficiency exceeding 95%, while reducing interfering elements by > 99%.« less