National Library of Energy BETA

Sample records for insight inforum interindustry

  1. The Inforum LIFT Model

    U.S. Energy Information Administration (EIA) Indexed Site

    Inforum LIFT Model U.S. Energy and Economic Outlook Douglas S. Meade 2011 EIA Energy Conference Overview  The Inforum LIFT Model  Treatment of energy flows and emissions in LIFT.  Calibrating to AEO  Model extensions  U.S. Energy and Macroeconomic Outlook  Modeling of energy and environmental regulation April 26, 2011 2 2011 EIA Energy Conference LIFT: An Interindustry Macro (IM) Model  Input-Output (IO) relationships form the core of LIFT, both for output and price

  2. Energy Insight | Open Energy Information

    Open Energy Info (EERE)

    Energy Insight Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Energy Insight AgencyCompany Organization: Tendril Connect Sector: Energy Focus Area: Energy Efficiency...

  3. Update on INSIGHTS Development

    SciTech Connect (OSTI)

    Not Listed; Eric Burgett

    2011-09-01

    INSIGHTS is a transformational separate effects testing capability to perform in situ irradiation studies and characterization of the microscale behavior of nuclear fuel materials under a wide variety of in-pile conditions. Separate effects testing including growth, irradiation, and monitoring of these materials, and encompasses the full science based approach for fuels development from the nanoscale to the mesoscale behavior of the sample material and other defects driven by the modeling and simulation efforts of INL.

  4. Insights from a Developer

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

    INSIGHTS FROM A DEVELOPER JENNIFER BREDT DEVELOPMENT MANAGER RES Americas Inc. OCTOBER 26, 2010 AGENDA * INTRODUCTION AND RES OVERVIEW * GROWTH OF THE WIND INDUSTRY IN THE US * CHALLENGES CURRENTLY FACING THE INDUSTRY * WHERE WE ARE HEADED ABOUT - RES Americas Inc. CURRENT CHALLENGES THE FUTURE GROWTH YEARS OVERVIEW * Leader in wind power development and construction  Established in US in 1997 in Tehachapi, CA; UK parent active in wind since 1982  3,946 MW of completed construction

  5. Modeling for Insights

    SciTech Connect (OSTI)

    Jacob J. Jacobson; Gretchen Matthern

    2007-04-01

    System Dynamics is a computer-aided approach to evaluating the interrelationships of different components and activities within complex systems. Recently, System Dynamics models have been developed in areas such as policy design, biological and medical modeling, energy and the environmental analysis, and in various other areas in the natural and social sciences. The real power of System Dynamic modeling is gaining insights into total system behavior as time, and system parameters are adjusted and the effects are visualized in real time. System Dynamic models allow decision makers and stakeholders to explore long-term behavior and performance of complex systems, especially in the context of dynamic processes and changing scenarios without having to wait decades to obtain field data or risk failure if a poor management or design approach is used. The Idaho National Laboratory recently has been developing a System Dynamic model of the US Nuclear Fuel Cycle. The model is intended to be used to identify and understand interactions throughout the entire nuclear fuel cycle and suggest sustainable development strategies. This paper describes the basic framework of the current model and presents examples of useful insights gained from the model thus far with respect to sustainable development of nuclear power.

  6. Insights on STEM Careers

    SciTech Connect (OSTI)

    Wendelberger, Joanne Roth

    2014-11-05

    This presentation will provide career advice for individuals seeking to go beyond just having a job to building a successful career in the areas of Science, Technology, Engineering, and Mathematics. Careful planning can be used to turn a job into a springboard for professional advancement and personal satisfaction. Topics to be addressed include setting priorities, understanding career ladders, making tough choices, overcoming stereotypes and assumptions by others, networking, developing a professional identify, and balancing a career with family and other personal responsibilities. Insights on the transition from individual technical work to leadership will also be provided. The author will draw upon experiences gained in academic, industrial, and government laboratory settings, as well as extensive professional service and community involvement.

  7. Space-Time Insight | Open Energy Information

    Open Energy Info (EERE)

    Space-Time Insight Jump to: navigation, search Name: Space-Time Insight Address: 45680 Northport Loop East Place: Fremont, California Zip: 94538 Region: Bay Area Sector: Efficiency...

  8. Insight Gained from Simplified Dynamic Analysis

    Broader source: Energy.gov [DOE]

    Insight Gained from Simplified Dynamic Analysis ... or Everything Old is New Again October 21, 2014 Greg Mertz Consultant

  9. Insights from UT Austin Energy Poll

    Broader source: Energy.gov [DOE]

    Insights from UT Austin Energy Poll on U.S. Consumer Attitudes, July 24, 2013, Sheril Kirshenbaum, director of The Energy Poll.

  10. Selecting Solar: Insights into Residential Photovoltaic (PV)...

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

    Selecting Solar: Insights into Residential Photovoltaic (PV) Quote Variation Carolyn Davidson and Robert Margolis National Renewable Energy Laboratory Technical Report NREL...

  11. Functional Insights from Structural Genomics

    SciTech Connect (OSTI)

    Forouhar,F.; Kuzin, A.; Seetharaman, J.; Lee, I.; Zhou, W.; Abashidze, M.; Chen, Y.; Montelione, G.; Tong, L.; et al

    2007-01-01

    Structural genomics efforts have produced structural information, either directly or by modeling, for thousands of proteins over the past few years. While many of these proteins have known functions, a large percentage of them have not been characterized at the functional level. The structural information has provided valuable functional insights on some of these proteins, through careful structural analyses, serendipity, and structure-guided functional screening. Some of the success stories based on structures solved at the Northeast Structural Genomics Consortium (NESG) are reported here. These include a novel methyl salicylate esterase with important role in plant innate immunity, a novel RNA methyltransferase (H. influenzae yggJ (HI0303)), a novel spermidine/spermine N-acetyltransferase (B. subtilis PaiA), a novel methyltransferase or AdoMet binding protein (A. fulgidus AF{_}0241), an ATP:cob(I)alamin adenosyltransferase (B. subtilis YvqK), a novel carboxysome pore (E. coli EutN), a proline racemase homolog with a disrupted active site (B. melitensis BME11586), an FMN-dependent enzyme (S. pneumoniae SP{_}1951), and a 12-stranded {beta}-barrel with a novel fold (V. parahaemolyticus VPA1032).

  12. Network-based Analysis and Insights | NISAC

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

    NISACNetwork-based Analysis and Insights content top Chemical Supply Chain Analysis Posted by Admin on Mar 1, 2012 in | Comments 0 comments Chemical Supply Chain Analysis NISAC has...

  13. Analyzing ocean mixing reveals insight on climate

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

    Analyzing ocean mixing reveals insight on climate Analyzing ocean mixing reveals insight on climate LANL scientists have developed a computer model that clarifies the complex processes driving ocean mixing in the vast eddies that swirl across hundreds of miles of open ocean. June 24, 2015 A three-dimensional spatial structure of mixing in an idealized ocean simulation, computed using Lagrangian particle statistics. A three-dimensional spatial structure of mixing in an idealized ocean simulation,

  14. Building America Whole-House Solutions for New Homes: Insight...

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

    Building America Whole-House Solutions for New Homes: Insight Homes, Seaford, Delaware Case study of Insight Homes, who worked with the Building America research partner IBACOS to ...

  15. Diesel Engine Oil Technology Insights and Opportunities | Department...

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

    Oil Technology Insights and Opportunities Diesel Engine Oil Technology Insights and Opportunities Perrformance of API CJ-4 diesel engine lubricating oil and emerging lubricant ...

  16. Structural insights into electron transfer in caa[subscript 3...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Structural insights into electron transfer in caasubscript 3-type cytochrome oxidase Citation Details In-Document Search Title: Structural insights into electron ...

  17. Insights from modeling and observational evaluation of a precipitating...

    Office of Scientific and Technical Information (OSTI)

    Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign Title: Insights from modeling and ...

  18. Fundamental New Insight Into Material for Optical-Switching ...

    Office of Science (SC) Website

    Fundamental New Insight Into Material for Optical-Switching Basic Energy Sciences (BES) ... Fundamental New Insight Into Material for Optical-Switching A triple point, where three ...

  19. Study Builds Knowledge of Nuclear Waste Glass, Provides Insight...

    Office of Environmental Management (EM)

    Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design April 14, 2016 ...

  20. Supercomputing Model Provides Insights from Higher Wind and Solar...

    Energy Savers [EERE]

    Supercomputing Model Provides Insights from Higher Wind and Solar Generation in the Eastern Power Grid Supercomputing Model Provides Insights from Higher Wind and Solar Generation ...

  1. Neutrons provide new insights into human cell behavior

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

    Neutrons provide new insights into human cell behavior Community Connections: Your link to ... All Issues submit Neutrons provide new insights into human cell behavior Physics and ...

  2. Neutrons provide new insights into human cell behavior

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

    Neutrons provide new insights into human cell behavior Alumni Link: Opportunities, News ... All Issues submit Neutrons provide new insights into human cell behavior Physics and ...

  3. New insights into HIV-1 vaccine design

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

    New insights into HIV-1 vaccine design New insights into HIV-1 vaccine design Scientists have created a computational model that could change the way that researchers look at possibilities for an HIV-1 vaccine. September 17, 2015 An HIV virus attacking a T cell An HIV virus attacking a T cell Contact Los Alamos National Laboratory Nick Njegomir Communications Office (505) 665-9394 Email "An effective HIV-1 vaccine has proven elusive, partly due to the difficulty of causing an immune

  4. Insights from Human/Mouse genome comparisons

    SciTech Connect (OSTI)

    Pennacchio, Len A.

    2003-03-30

    Large-scale public genomic sequencing efforts have provided a wealth of vertebrate sequence data poised to provide insights into mammalian biology. These include deep genomic sequence coverage of human, mouse, rat, zebrafish, and two pufferfish (Fugu rubripes and Tetraodon nigroviridis) (Aparicio et al. 2002; Lander et al. 2001; Venter et al. 2001; Waterston et al. 2002). In addition, a high-priority has been placed on determining the genomic sequence of chimpanzee, dog, cow, frog, and chicken (Boguski 2002). While only recently available, whole genome sequence data have provided the unique opportunity to globally compare complete genome contents. Furthermore, the shared evolutionary ancestry of vertebrate species has allowed the development of comparative genomic approaches to identify ancient conserved sequences with functionality. Accordingly, this review focuses on the initial comparison of available mammalian genomes and describes various insights derived from such analysis.

  5. DOE Research and Development Accomplishments Interesting Insights

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

    DNA Interesting Insights Atom Neat Stuff a pre-Pong video game (Tennis for Two) [Video game] why dinosaurs are extinct [Alvarez] BuckyBall 'optical tweezers' [Chu] the molecule named Buckminsterfullerene (Buckyball) [Curl, Smalley] femtochemistry [Zewail] the structure of protein [Deisenhofer] the maser and the laser [Townes] Gaussian Code [Pople] biological computer modeling [Levitt] chemical computer modeling [Karplus] the Manhattan Project brings an end to World War II an anti-jet-lag diet

  6. Insights from an overview of four PRAs

    SciTech Connect (OSTI)

    Fitzpatrick, R.; Arrieta, L.; Teichmann, T.; Davis, P.

    1986-01-01

    This paper summarizes the findings of an investigation of four probabilistic risk assessments (PRAs), those for Millstone 3, Seabrook, Shoreham, and Oconee 3, performed by Brookhaven National Laboratory (BNL) for the Reliability and Risk Assessment Branch of the US Nuclear Regulatory Commission (NRC). This group of four PRAs was subjected to an overview process with the basic goal of ascertaining what insights might be gained (beyond those already documented within the individual PRAs) by an independent evaluation of the group with respect to nuclear plant safety and vulnerability. Specifically, the objectives of the study were (1) to identify and rank initiators, systems, components, and failure modes from dominant accident sequences according to their contribution to core melt probability and public risk; and (2) to derive from this process plant-specific and generic insights. The effort was not intended to verify the specific details and results of each PRA but rather - having accepted the results - to see what they might mean in a more global context. The NRC had previously sponsored full detailed reviews of each of these PRAs, but only two, those for Millstone 3 and Shoreham, were completed and documented in time to allow their consideration within the study. This paper also presents some comments and insights into the amenability of certain features of these PRAs to this type of overview process.

  7. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Enzyme Structure Provides Insights into Cancer and Aging Print Wednesday, 25 February 2009 00:00 XPD helicase is an enzyme...

  8. A Minnesota Blizzard Provides Insight into Utility-Scale Wind...

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

    A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes September 12, 2014 - 11:22am ...

  9. Physics of Reliability: Evaluating Design Insights for Component

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

    Technologies in Solar 2 (PREDICTS 2) | Department of Energy Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) The SunShot Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) program funds

  10. Plasma Turbulence Simulations Reveal Promising Insight for Fusion...

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

    Plasma Turbulence Simulations Reveal Promising Insight for Fusion Energy By Argonne ... Davis; Stephane Ethier, Princeton Plasma Physics Laboratory) Simulation of ...

  11. Physics of Reliability: Evaluating Design Insights for Component

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

    Technologies in Solar (PREDICTS) Funding Opportunity | Department of Energy Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Funding Opportunity Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Funding Opportunity The Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) program supports projects that evaluate the degradation and failure mechanisms of

  12. AVTA: 2010 Honda Insight HEV Testing Results

    Office of Energy Efficiency and Renewable Energy (EERE)

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The following reports describe results of testing done on a 2010 Honda Insight hybrid-electric vehicle. Baseline and other data collected at Idaho National Laboratory is in the attached documents. Baseline and battery testing data collected at Argonne National Laboratory is available in summary and CSV form on the Argonne Downloadable Dynometer Database site (http://www.anl.gov/energy-systems/group/downloadable-dynamometer-databas...). Taken together, these reports give an overall view of how this vehicle functions under extensive testing.

  13. Physics of Reliability: Evaluating Design Insights for Component...

    Broader source: Energy.gov (indexed) [DOE]

    The SunShot Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) program funds research in physics, chemistry, and advanced data ...

  14. Voices of Experience: New Guide Offers Utilities' Insights on...

    Office of Environmental Management (EM)

    The resulting Voices of Experience | Insights on Smart Grid Customer Engagement guide, which was introduced today at the National Town Meeting on Demand Response and the Smart ...

  15. Insights from Smart Meters: Identifying Specific Actions, Behaviors...

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

    Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs In this report, we use smart meter data to ...

  16. Bob Jaffe, Massachusetts Institute of Technology, Insights from...

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

    Bob Jaffe, Massachusetts Institute of Technology, Insights from the Energy Critical Elements Policy Study by the American Physical Society and Material Research Society Bob Jaffe, ...

  17. Insights from Smart Meters: The Potential for Peak Hour Savings...

    Energy Savers [EERE]

    Technical Report Technical Report Appendix More Documents & Publications Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings ...

  18. Anthropogenic plutonium-244 in the environment: Insights into...

    Office of Scientific and Technical Information (OSTI)

    Anthropogenic plutonium-244 in the environment: Insights into plutonium's longest-lived isotope Citation Details In-Document Search Title: Anthropogenic plutonium-244 in the ...

  19. The ADVANCE project: Insights and achievments

    SciTech Connect (OSTI)

    1996-12-31

    ADVANCE [Advanced Driver and Vehicle Advisory Navigation ConcEpt] was a public/private partnership conceived and developed by four founding parties. The founding parties include the Federal Highway Administration (FHWA), the Illinois Department of Transportation (IDOT), the University of Illinois at Chicago and Northwestern University operating together under the auspices of the Illinois Universities Transportation Research Consortium (IUTRC), and Motorola, Inc. The major responsibilities of each party are fully described in the Project agreement. Subsequently, these four were joined on the Steering Committee by the American Automobile Association (AAA). This unique blending of public sector, private sector and university interests, augmented by more than two dozen other private sector participants, provided a strong set of resources for ADVANCE. The ADVANCE test area covered over 300 square miles including portions of the City of Chicago and 40 northwest suburban communities. The Project encompasses the high growth areas adjacent to O`Hare International Airport, the Schaumburg/Hoffman Estates office and retail complexes, and the Lake-Cook Road development corridor. It also includes major sports and entertainment complexes such as the Arlington International Racecourse and the Rosemont Horizon. The population in the area is more than 750,000. The Insights and Perspectives Compendium is intended to provide useful information to project managers, system developers, and system integrators of future similar ITS implementations. It is intended for those that are technically interested in the ADVANCE Project and have a basic understanding of the project.

  20. Thermal Evaluation of the Honda Insight Battery Pack: Preprint

    SciTech Connect (OSTI)

    Zolot, M.D.; Kelly, K.; Keyser, M.; Mihalic, M.; Pesaran, A.; Hieronymus, A.

    2001-06-18

    The hybrid vehicle test efforts at National Renewable Energy Laboratory (NREL), with a focus on the Honda Insight's battery thermal management system, are presented. The performance of the Insight's high voltage NiMH battery pack was characterized by conducting in-vehicle dynamometer testing at Environmental Testing Corporation's high altitude dynamometer test facility, on-road testing in the Denver area, and out-of-car testing in NREL's Battery Thermal Management Laboratory. It is concluded that performance does vary considerably due to thermal conditions the pack encounters. The performance variations are due to both inherent NiMH characteristics, and the Insight's thermal management system.

  1. Technical Insights for Saltstone PA Maintenance

    SciTech Connect (OSTI)

    Flach, G.; Sarkar, S.; Mahadevan, S.; Kosson, D.

    2011-07-20

    compatibility with existing CBP expertise and already-planned activities. Based on these criteria, the five original topics were down-selected to two: external sulfate attack and mechanistic geochemical prediction. For each of the selected topics, the CBP communicated with the PA analysts and subject matter experts at Savannah River to acquire input data specific to the Saltstone facility and related laboratory experiments. Simulations and analyses were performed for both topics using STADIUM (SIMCO 2008), LeachXS/ORCHESTRA (ECN 2007, Meeussen 2003), and other software tools. These supplemental CBP analyses produced valuable technical insights that can be used to strengthen the Saltstone PA using the ongoing PA maintenance process. This report in part summarizes key information gleaned from more comprehensive documents prepared by Sarkar et al. (2010), Samson (2010), and Sarkar (2010).

  2. Decision insight into stakeholder conflict for ERN.

    SciTech Connect (OSTI)

    Siirola, John; Tidwell, Vincent Carroll; Benz, Zachary O.; Stansbury, Melanie; Richards, Elizabeth H.; Turnley, Jessica Glicken; Warrender, Christina E.; Morrow, James Dan

    2012-02-01

    Participatory modeling has become an important tool in facilitating resource decision making and dispute resolution. Approaches to modeling that are commonly used in this context often do not adequately account for important human factors. Current techniques provide insights into how certain human activities and variables affect resource outcomes; however, they do not directly simulate the complex variables that shape how, why, and under what conditions different human agents behave in ways that affect resources and human interactions related to them. Current approaches also do not adequately reveal how the effects of individual decisions scale up to have systemic level effects in complex resource systems. This lack of integration prevents the development of more robust models to support decision making and dispute resolution processes. Development of integrated tools is further hampered by the fact that collection of primary data for decision-making modeling is costly and time consuming. This project seeks to develop a new approach to resource modeling that incorporates both technical and behavioral modeling techniques into a single decision-making architecture. The modeling platform is enhanced by use of traditional and advanced processes and tools for expedited data capture. Specific objectives of the project are: (1) Develop a proof of concept for a new technical approach to resource modeling that combines the computational techniques of system dynamics and agent based modeling, (2) Develop an iterative, participatory modeling process supported with traditional and advance data capture techniques that may be utilized to facilitate decision making, dispute resolution, and collaborative learning processes, and (3) Examine potential applications of this technology and process. The development of this decision support architecture included both the engineering of the technology and the development of a participatory method to build and apply the technology

  3. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism...

  4. Voices of Experience | Insights into Advanced Distribution Management...

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

    This Voices of Experience | Insights into Advanced Distribution Management Systems report is the result of a one-day meeting held at CenterPoint Energy in Houston, Texas, in May ...

  5. Worldwide Trends in Energy Use and Efficiency: Key Insights from...

    Open Energy Info (EERE)

    Trends in Energy Use and Efficiency: Key Insights from International Energy Agency (IEA) Indicator Analysis in Support of the Group of Eight (G8) Plan of Action Jump to:...

  6. Solar wind samples give insight into birth of solar system

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

    Solar wind samples Solar wind samples give insight into birth of solar system Most of the Genesis payload consisted of fragile solar-wind collectors, which had been exposed to the ...

  7. Enzyme Structure Provides Insights into Cancer and Aging

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

    Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the...

  8. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    New Insights into Oxygen's Role in Lithium Battery Capacity New Insights into Oxygen's Role in Lithium Battery Capacity Print Monday, 11 July 2016 00:00 Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain

  9. Voices of Experience | Insights into Advanced Distribution Management

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

    Systems (February 2015) | Department of Energy Experience | Insights into Advanced Distribution Management Systems (February 2015) Voices of Experience | Insights into Advanced Distribution Management Systems (February 2015) The American Recovery and Reinvestment Act (ARRA) of 2009 spurred investments in smart grid technology and programs at utilities across the country. The Smart Grid Investment Grant program and Smart Grid Demonstration projects that it funded provided unprecedented

  10. Voices of Experience: New Guide Offers Utilities' Insights on Engaging

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

    with Smart Grid Customers | Department of Energy Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart Grid Customers Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart Grid Customers July 11, 2013 - 10:44am Addthis Eric Lightner Eric Lightner Director of the Federal Smart Grid Task Force in the Office of Electricity Delivery and Energy Reliability The smart grid is creating numerous new opportunities for consumers to better manage

  11. ALS Gives Chevron Scientists New Insights into Corrosion Resistance

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

    ALS Gives Chevron Scientists New Insights into Corrosion Resistance ALS Gives Chevron Scientists New Insights into Corrosion Resistance Print Thursday, 25 July 2013 13:44 In the chemical environments common in energy production plants, steel pipes and equipment can accumulate layers of iron sulfide, some of which are corrosion resistant and provide protection to the steel surface. Understanding how operating conditions affect steel surface layers can improve corrosion rate estimates, decreasing

  12. Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools

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

    Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools Print Thursday, 05 May 2016 11:21 For the past eight years, Hewlett Packard Labs, the central research organization of Hewlett Packard Enterprise (HPE), has been using cutting-edge ALS techniques to advance some of their most promising technological research. Hewlett Packard Labs researchers, including Suhas Kumar, Catherine Graves, and John Paul Strachan,

  13. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Enzyme Structure Provides Insights into Cancer and Aging Print Wednesday, 25 February 2009 00:00 XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight

  14. Sandia National Laboratories: Global Insight, Inc. / Department of Labor

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

    Facebook Twitter YouTube Flickr RSS Working with Sandia Global Insight, Inc. / Department of Labor Global Insight, Inc. (GII), was created by combining DRI (formerly Data Resources, Inc.) and WEFA (formerly Wharton Econometric Forecasting Associates). Due to copyright/distribution laws being derived from a proprietary service that Sandia pays for, Sandia can no longer provide GII factor information at this website. However, Sandia will continue to supply the DOL and the "combined key

  15. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights High-Pressure MOF Research Yields Structural Insights Print Wednesday, 26 February 2014 00:00 Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate

  16. Jefferson Lab holds educational, insightful science lectures in June |

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

    Jefferson Lab holds educational, insightful science lectures in June Jefferson Lab holds educational, insightful science lectures in June June 11, 2007 Jefferson Lab is hosting two free, public lectures on consecutive evenings in June. The Monday, June 18, presentation highlights the genius and scientific discoveries of Benjamin Franklin. By establishing that lightning is electrical and that electricity involves charge, Franklin's research opened the way for many new discoveries. Fred Dylla,

  17. Katharine Page: Atomic-level insights for better materials

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

    Katharine Page: Atomic-level insights for better materials Alumni Link: Opportunities, News and Resources for Former Employees Latest Issue:September 2015 all issues All Issues » submit Katharine Page: Atomic-level insights for better materials Page's research supports materials' advances that could have wide-ranging impact, investigating, manipulating and manufacturing nano-particles. May 1, 2014 Katherine Page Katherine Page Contact Linda Anderman Email A Love for Science Impassioned by

  18. Nuclear magnetic resonance offers new insights into Pu 239

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

    Nuclear magnetic resonance offers new insights into Pu 239 Nuclear magnetic resonance offers new insights into Pu 239 Fingerprint of element found by LANL/Japanese team. May 29, 2012 How would the detonation of a nuclear energy source afffect an incoming asteroid? Georgios Koutroulakis and H. Yasuoka in the condensed-matter NMR lab at Los Alamos National Laboratory after having observed the magnetic resonance signal of Pu 239 for the first time. Get Expertise Scientist Eric Bauer Condensed

  19. Structures for Three Membrane Transport Proteins Yield Functional Insights

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

    Structures for Three Membrane Transport Proteins Yield Functional Insights Structures for Three Membrane Transport Proteins Yield Functional Insights Print Wednesday, 27 January 2010 00:00 Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is

  20. Deep Insights from Thin Layers | Department of Energy

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

    Deep Insights from Thin Layers Deep Insights from Thin Layers March 13, 2014 - 4:08pm Addthis The Linac Coherent Light Source will create 3D images of single molecules using ultrafast pulses of very intense hard X-rays. | Image courtesy of SLAC. The Linac Coherent Light Source will create 3D images of single molecules using ultrafast pulses of very intense hard X-rays. | Image courtesy of SLAC. Charles Rousseaux Charles Rousseaux Senior Communications Specialist (detailee) How does it work? A

  1. Selecting Solar. Insights into Residential Photovoltaic (PV) Quote Variation

    SciTech Connect (OSTI)

    Davidson, Carolyn; Margolis, Robert

    2015-10-01

    This analysis leverages available data from EnergySage, an online solar marketplace, to offer the first data-driven characterization of quote variation faced by prospective PV customers, lending early insight into the decisions customers face once they have initial buy-in.

  2. NREL Supercomputing Model Provides Insights from Higher Wind and Solar

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

    Generation in the Eastern Power Grid | Energy Systems Integration | NREL NREL Supercomputing Model Provides Insights from Higher Wind and Solar Generation in the Eastern Power Grid NREL opens data to help planners and regulators understand implications of higher wind and solar generation August 31, 2016 A new study from the United States Department of Energy's (DOE) National Renewable Energy Laboratory (NREL) used high-performance computing capabilities and innovative visualization tools to

  3. NREL Supercomputing Model Provides Insights from Higher Wind and Solar

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

    Generation in the Eastern Power Grid | Grid Modernization | NREL Supercomputing Model Provides Insights from Higher Wind and Solar Generation in the Eastern Power Grid NREL opens data to help planners and regulators understand implications of higher wind and solar generation August 31, 2016 A new study from the United States Department of Energy's (DOE) National Renewable Energy Laboratory (NREL) used high-performance computing capabilities and innovative visualization tools to model, in

  4. NREL Supercomputing Model Provides Insights from Higher Wind and Solar

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

    Generation in the Eastern Power Grid - News Releases | NREL Supercomputing Model Provides Insights from Higher Wind and Solar Generation in the Eastern Power Grid NREL opens data to help planners and regulators understand implications of higher wind and solar generation August 31, 2016 NREL's David Palchak, co-author of the Eastern Renewable Generation Integration Study, examines data visualizations developed with computing resources in NREL's Energy Systems Integration Facility. NREL's

  5. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    Insights into Oxygen's Role in Lithium Battery Capacity Print Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain oxygen's role in Li-ion charge capacity. Lithium: The Star of Battery Chemistry The

  6. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  7. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  8. Synchrotron plus Mass Spectrometer equals New Insights Into Combustion

    Office of Science (SC) Website

    Chemistry | U.S. DOE Office of Science (SC) Synchrotron plus Mass Spectrometer equals New Insights Into Combustion Chemistry Basic Energy Sciences (BES) BES Home About Research Facilities Science Highlights Benefits of BES Funding Opportunities Basic Energy Sciences Advisory Committee (BESAC) Community Resources Contact Information Basic Energy Sciences U.S. Department of Energy SC-22/Germantown Building 1000 Independence Ave., SW Washington, DC 20585 P: (301) 903-3081 F: (301) 903-6594 E:

  9. Mechanistic Insight into the Formation of Cationic Naked Nanocrystals

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

    Generated Under Equilibrium Control - Joint Center for Energy Storage Research October 24, 2014, Research Highlights Mechanistic Insight into the Formation of Cationic Naked Nanocrystals Generated Under Equilibrium Control Pre-JCESR stripping chemistries (for cationic NC): NOBF4 (strong oxidant, not suitable for many compositions, ~$600/mol) Et3OBF4 (mild, but still causes adatom desorption for some sensitive compositions, ~$800/mol) New ligand-stripping chemistry developed within JCESR:

  10. Design Principles of Coherent Photosynthetic Energy Transport: Insights

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

    from Two Dimensional Electronic Spectroscopy | MIT-Harvard Center for Excitonics Design Principles of Coherent Photosynthetic Energy Transport: Insights from Two Dimensional Electronic Spectroscopy November 10, 2009 at 3pm/36-428 Greg Engel Department of Chemistry, The James Franck Institute, University of Chicago engel abstract: Life on earth is effectively solar powered, yet how energy moves through photosynthetic complexes prior to the biochemical steps of photosynthesis is still not

  11. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  12. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  13. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  14. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  15. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  16. Enzyme Structure Provides Insights into Cancer and Aging

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

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  17. Katharine Page-Atomic-level insights for better materials

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

    Katharine Page Katharine Page-Atomic-level insights for better materials Page's research supports materials' advances that could have wide-ranging impact, investigating, manipulating and manufacturing nano-particles. March 26, 2014 Katharine Page Katharine Page "Page advises young women to be unafraid of exploring new career options and to always ask questions and learn from others along the way." A Love for Science Impassioned by materials science, Katharine Page told her college

  18. Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools

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

    Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools Print For the past eight years, Hewlett Packard Labs, the central research organization of Hewlett Packard Enterprise (HPE), has been using cutting-edge ALS techniques to advance some of their most promising technological research. Hewlett Packard Labs researchers, including Suhas Kumar, Catherine Graves, and John Paul Strachan, recently made the cover of Applied Physics Letters with an ALS-based project that revealed key

  19. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  20. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  1. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  2. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  3. High-Pressure MOF Research Yields Structural Insights

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

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  4. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    New Insights into Oxygen's Role in Lithium Battery Capacity Print Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain oxygen's role in Li-ion charge capacity. Lithium: The Star of Battery Chemistry The

  5. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    Insights into Oxygen's Role in Lithium Battery Capacity Print Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain oxygen's role in Li-ion charge capacity. Lithium: The Star of Battery Chemistry The

  6. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    New Insights into Oxygen's Role in Lithium Battery Capacity Print Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain oxygen's role in Li-ion charge capacity. Lithium: The Star of Battery Chemistry The

  7. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    New Insights into Oxygen's Role in Lithium Battery Capacity Print Researchers working at the ALS have recently made new discoveries in understanding the nature of charge storage in lithium-ion (Li-ion) batteries, opening up possibilities for new battery designs with significantly improved capacity. Looking at a popular Li-rich cathode material, the researchers used soft x-ray techniques to quantifiably explain oxygen's role in Li-ion charge capacity. Lithium: The Star of Battery Chemistry The

  8. New imaging technique provides improved insight into controlling the plasma

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

    in fusion experiments | Princeton Plasma Physics Lab New imaging technique provides improved insight into controlling the plasma in fusion experiments By John Greenwald December 9, 2013 Tweet Widget Google Plus One Share on Facebook Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. A key issue for the

  9. New imaging technique provides improved insight into controlling the plasma

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

    in fusion experiments | Princeton Plasma Physics Lab New imaging technique provides improved insight into controlling the plasma in fusion experiments By John Greenwald December 9, 2013 Tweet Widget Google Plus One Share on Facebook Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. A key issue for the

  10. Structures for Three Membrane Transport Proteins Yield Functional Insights

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

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  11. Structures for Three Membrane Transport Proteins Yield Functional Insights

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

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  12. Structures for Three Membrane Transport Proteins Yield Functional Insights

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

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  13. Structures for Three Membrane Transport Proteins Yield Functional Insights

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

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  14. Plasma Turbulence Simulations Reveal Promising Insight for Fusion Energy |

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

    Princeton Plasma Physics Lab Plasma Turbulence Simulations Reveal Promising Insight for Fusion Energy By Argonne National Laboratory March 31, 2014 Tweet Widget Google Plus One Share on Facebook Simulation of microturbulence in a tokamak fusion device. (Credit: Chad Jones and Kwan-Liu Ma, University of California, Davis; Stephane Ethier, Princeton Plasma Physics Laboratory) Simulation of microturbulence in a tokamak fusion device. (Credit: Chad Jones and Kwan-Liu Ma, University of

  15. Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights from

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

    abInitio Calculations | Argonne Leadership Computing Facility Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights from abInitio Calculations Authors: Wan, Q., Spanu, L., Galli, G. Sulfate-water clusters play an important role in environmental and industrial processes, yet open questions remain on their physical and chemical properties. We investigated the smallest hydrated sulfate anion clusters believed to have a full solvation shell, with 12 or 13 water molecules. We

  16. Insights from Smart Meters: Identifying Specific Actions, Behaviors, and

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

    Characteristics That Drive Savings in Behavior-Based Programs | Department of Energy Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs In this report, we use smart meter data to analyze specific actions, behaviors, and characteristics that drive energy savings in a BB program. Specifically, we examine a

  17. Model year 2010 Honda insight level-1 testing report.

    SciTech Connect (OSTI)

    Rask, E.; Bocci, D.; Duoba, M.; Lohse-Busch, H.

    2011-03-22

    As a part of the US Department of Energy's Advanced Vehicle Testing Activity (AVTA), a model year 2010 Honda Insight was procured by eTec (Phoenix, AZ) and sent to ANL's Advanced Powertrain Research Facility for the purposes of vehicle-level testing in support of the Advanced Vehicle Testing Activity (AVTA). Data was acquired during testing using non-intrusive sensors, vehicle network information, and facilities equipment (emissions and dynamometer data). Standard drive cycles, performance cycles, steady-state cycles and A/C usage cycles were tested. Much of this data is openly available for download in ANL's Downloadable Dynamometer Database (D3). The major results are shown here in this report. Given the preliminary nature of this assessment, the majority of the testing was done over standard regulatory cycles and seeks to obtain a general overview of how the vehicle performs. These cycles include the US FTP cycle (Urban) and Highway Fuel Economy Test cycle as well as the US06, a more aggressive supplemental regulatory cycle. Data collection for this testing was kept at a fairly high level and includes emissions and fuel measurements from an exhaust emissions bench, high-voltage and accessory current and voltage from a DC power analyzer, and CAN bus data such as engine speed, engine load, and electric machine operation when available. The following sections will seek to explain some of the basic operating characteristics of the MY2010 Insight and provide insight into unique features of its operation and design.

  18. Insights into capacity loss mechanisms in Li-ion all-solid-state...

    Office of Scientific and Technical Information (OSTI)

    Insights into capacity loss mechanisms in Li-ion all-solid-state batteries with Al anodes Citation Details In-Document Search Title: Insights into capacity loss mechanisms in...

  19. Structural insight into the regulation of MOF in the male-specific...

    Office of Scientific and Technical Information (OSTI)

    Structural insight into the regulation of MOF in the male-specific lethal complex and the non-specific lethal complex Citation Details In-Document Search Title: Structural insight ...

  20. Building America Whole-House Solutions for New Homes: Insight Homes,

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

    Seaford, Delaware | Department of Energy Insight Homes, Seaford, Delaware Building America Whole-House Solutions for New Homes: Insight Homes, Seaford, Delaware Case study of Insight Homes, who worked with the Building America research partner IBACOS to design HERS-49 homes with high-efficiency HVAC, ducts in insulated crawl spaces, raised heel trusses, dehumidifiers, and central manifold plumbing. Insight Homes: Deep Creek - Seaford, Delaware (651.43 KB) More Documents & Publications

  1. Selecting Solar: Insights into Residential Photovoltaic (PV) Quote Variation

    SciTech Connect (OSTI)

    Davidson, Carolyn; Margolis, Robert

    2015-10-01

    Before investing in a system, a prospective PV customer must not only have initial concept 'buy in,' but also be able to evaluate the tradeoffs associated with different system parameters. Prospective customers might need to evaluate disparate costs for each system attribute by comparing multiple bids. The difficulty of making such an evaluation with limited information can create a cognitive barrier to proceeding with the investment. This analysis leverages recently available data from EnergySage, an online solar marketplace, to offer the first data-driven characterization of quote variation faced by prospective PV customers, lending early insight into the decisions customers face once they have initial buy-in.

  2. "Omics of the mammalian gut new insights into function

    SciTech Connect (OSTI)

    Lamendella, Regina; Verberkmoes, Nathan C; Jansson, Janet

    2012-01-01

    To understand the role of gut microbes in host health, it is imperative to probe their genetic potential, expression, and ecological status. The current high-throughput sequencing revolution, in addition to advances in mass spectrometry-based proteomics, have recently enabled deep access to these complex environments, and are revealing important insights into the roles of the gastrointestinal (GI) microbiota in host physiology and health. This review discusses examples of how the integration of cutting-edge meta-omics technologies are providing new knowledge about the relationships between host health status in mammals and the microbes inhabiting the GI tract. In addition, we address some promises that these techniques hold for future therapeutic and diagnostic applications.

  3. Structural Insights into the Mechanism of PEPCK Catalysis

    SciTech Connect (OSTI)

    Holyoak,T.; Sullivan, S.; Nowak, T.

    2006-01-01

    Phosphoenolpyruvate carboxykinase catalyzes the reversible decarboxylation of oxaloacetic acid with the concomitant transfer of the {gamma}-phosphate of GTP to form PEP and GDP as the first committed step of gluconeogenesis and glyceroneogenesis. The three structures of the mitochondrial isoform of PEPCK reported are complexed with Mn{sup 2+}, Mn{sup 2+}-PEP, or Mn{sup 2+}-malonate-Mn{sup 2+}GDP and provide the first observations of the structure of the mitochondrial isoform and insight into the mechanism of catalysis mediated by this enzyme. The structures show the involvement of the hyper-reactive cysteine (C307) in the coordination of the active site Mn{sup 2+}. Upon formation of the PEPCK-Mn{sup 2+}-PEP or PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complexes, C307 coordination is lost as the P-loop in which it resides adopts a different conformation. The structures suggest that stabilization of the cysteine-coordinated metal geometry holds the enzyme as a catalytically incompetent metal complex and may represent a previously unappreciated mechanism of regulation. A third conformation of the mobile P-loop in the PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complex demonstrates the participation of a previously unrecognized, conserved serine residue (S305) in mediating phosphoryl transfer. The ordering of the mobile active site lid in the PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complex yields the first observation of this structural feature and provides additional insight into the mechanism of phosphoryl transfer.

  4. Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Funding Opportunity

    Office of Energy Efficiency and Renewable Energy (EERE)

    The Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) program supports projects that evaluate the degradation and failure mechanisms of concentrating...

  5. Structural and mechanistic insights into Mcm2-7 double-hexamer...

    Office of Scientific and Technical Information (OSTI)

    and mechanistic insights into Mcm2-7 double-hexamer assembly and function Sun, Jingchuan Brookhaven National Laboratory (BNL), Upton, NY (United States); Li, Huilin Brookhaven...

  6. A Carbon Flux Super Site. New Insights and InnovativeAtmosphere...

    Office of Scientific and Technical Information (OSTI)

    A Carbon Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling Citation Details In-Document Search Title: A Carbon Flux ...

  7. Structural Insight into HIV-1 Restriction by MxB (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    Title: Structural Insight into HIV-1 Restriction by MxB Authors: Fribourgh, Jennifer L. ; Nguyen, Henry C. ; Matreyek, Kenneth A. ; Alvarez, Frances Joan D. ; Summers, Brady J. ; ...

  8. Making Sustainable Energy Choices: Insights on the Energy/Water/Land Nexus

    SciTech Connect (OSTI)

    Not Available

    2014-10-01

    This periodic publication summarizes insights from the body of NREL analysis work. In this issue of Analysis Insights, we examine the implications of our energy choices on water, land use, climate, developmental goals, and other factors. Collectively, NREL's work helps policymakers and investors understand and evaluate energy choices within the complex web of connections, or nexus, between energy, water, and land.

  9. Delivering Insight The History of the Accelerated Strategic Computing Initiative

    SciTech Connect (OSTI)

    Larzelere II, A R

    2007-01-03

    The history of the Accelerated Strategic Computing Initiative (ASCI) tells of the development of computational simulation into a third fundamental piece of the scientific method, on a par with theory and experiment. ASCI did not invent the idea, nor was it alone in bringing it to fruition. But ASCI provided the wherewithal - hardware, software, environment, funding, and, most of all, the urgency - that made it happen. On October 1, 2005, the Initiative completed its tenth year of funding. The advances made by ASCI over its first decade are truly incredible. Lawrence Livermore, Los Alamos, and Sandia National Laboratories, along with leadership provided by the Department of Energy's Defense Programs Headquarters, fundamentally changed computational simulation and how it is used to enable scientific insight. To do this, astounding advances were made in simulation applications, computing platforms, and user environments. ASCI dramatically changed existing - and forged new - relationships, both among the Laboratories and with outside partners. By its tenth anniversary, despite daunting challenges, ASCI had accomplished all of the major goals set at its beginning. The history of ASCI is about the vision, leadership, endurance, and partnerships that made these advances possible.

  10. Molecular Insights into the Biosynthesis of the F420 Coenzyme

    SciTech Connect (OSTI)

    Forouhar,F.; Abashidze, M.; Xu, H.; Grochowski, L.; Seetharaman, J.; Hussain, M.; Kuzin, A.; Chen, Y.; Zhou, W.; et al

    2008-01-01

    Coenzyme F420, a hydride carrier, is found in Archaea and some bacteria and has crucial roles in methanogenesis, antibiotic biosynthesis, DNA repair, and activation of antitubercular compounds. CofD, 2-phospho-l-lactate transferase, catalyzes the last step in the biosynthesis of F420-0 (F420 without polyglutamate), by transferring the lactyl phosphate moiety of lactyl(2)diphospho-(5')guanosine to 7,8-didemethyl-8-hydroxy-5-deazariboflavin ribitol (Fo). CofD is highly conserved among F420-producing organisms, and weak sequence homologs are also found in non-F420-producing organisms. This superfamily does not share any recognizable sequence conservation with other proteins. Here we report the first crystal structures of CofD, the free enzyme and two ternary complexes, with Fo and Pi or with Fo and GDP, from Methanosarcina mazei. The active site is located at the C-terminal end of a Rossmann fold core, and three large insertions make significant contributions to the active site and dimer formation. The observed binding modes of Fo and GDP can explain known biochemical properties of CofD and are also supported by our binding assays. The structures provide significant molecular insights into the biosynthesis of the F420 coenzyme. Large structural differences in the active site region of the non-F420-producing CofD homologs suggest that they catalyze a different biochemical reaction.

  11. Insights from twenty years of bacterial genome sequencing

    SciTech Connect (OSTI)

    Land, Miriam L; Hauser, Loren John; Jun, Se Ran; Nookaew, Intawat; Leuze, Michael Rex; Ahn, Tae-Hyuk; Karpinets, Tatiana V; Lund, Ole; Kora, Guruprasad H; Wassenaar, Trudy; Poudel, Suresh; Ussery, David W

    2015-01-01

    Since the first two complete bacterial genome sequences were published in 1995, the science of bacteria has dramatically changed. Using third-generation DNA sequencing, it is possible to completely sequence a bacterial genome in a few hours and identify some types of methylation sites along the genome as well. Sequencing of bacterial genome sequences is now a standard procedure, and the information from tens of thousands of bacterial genomes has had a major impact on our views of the bacterial world. In this review, we explore a series of questions to highlight some insights that comparative genomics has produced. To date, there are genome sequences available from 50 different bacterial phyla and 11 different archaeal phyla. However, the distribution is quite skewed towards a few phyla that contain model organisms. But the breadth is continuing to improve, with projects dedicated to filling in less characterized taxonomic groups. The clustered regularly interspaced short palindromic repeats (CRISPR)-Cas system provides bacteria with immunity against viruses, which outnumber bacteria by tenfold. How fast can we go? Second-generation sequencing has produced a large number of draft genomes (close to 90 % of bacterial genomes in GenBank are currently not complete); third-generation sequencing can potentially produce a finished genome in a few hours, and at the same time provide methlylation sites along the entire chromosome. The diversity of bacterial communities is extensive as is evident from the genome sequences available from 50 different bacterial phyla and 11 different archaeal phyla. Genome sequencing can help in classifying an organism, and in the case where multiple genomes of the same species are available, it is possible to calculate the pan- and core genomes; comparison of more than 2000 Escherichia coli genomes finds an E. coli core genome of about 3100 gene families and a total of about 89,000 different gene families. Why do we care about bacterial genome

  12. Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi...

    Office of Scientific and Technical Information (OSTI)

    Title: Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi Anemia DNA Repair Pathway Fanconi anemia is a cancer predisposition syndrome caused by defects in the repair ...

  13. New Insights into the RNA-Binding and E3 Ubiquitin Ligase Activities...

    Office of Scientific and Technical Information (OSTI)

    Title: New Insights into the RNA-Binding and E3 Ubiquitin Ligase Activities of Roquins Authors: Zhang, Qi ; Fan, Lixin ; Hou, Feng ; Dong, Aiping ; Wang, Yun-Xing ; Tong, Yufeng ...

  14. New insights from in-situ electron microscopy into capacity loss...

    Office of Scientific and Technical Information (OSTI)

    Li-ion batteries with Al anodes. Citation Details In-Document Search Title: New insights from in-situ electron microscopy into capacity loss mechanisms in Li-ion batteries with Al ...

  15. New insights from in-situ electron microscopy into capacity loss...

    Office of Scientific and Technical Information (OSTI)

    batteries with Al anodes. Citation Details In-Document Search Title: New insights from in-situ electron microscopy into capacity loss mechanisms in all-solid-state Li-ion batteries ...

  16. Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar

    Broader source: Energy.gov [DOE]

    The SunShot Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) program is taking a physics- and chemistry-based approach to identifying failure modes...

  17. Insights On The Thermal History Of The Valles Caldera, New Mexico...

    Open Energy Info (EERE)

    Insights On The Thermal History Of The Valles Caldera, New Mexico- Evidence From Zircon Fission-Track Analysis Jump to: navigation, search OpenEI Reference LibraryAdd to library...

  18. Closer to HIV vaccine goal with new insight into viral factors

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

    Closer to HIV vaccine goal with new insight into viral factors New insight into viral factors that facilitate HIV transmission Understanding viral factors that facilitate transmission of HIV infection is critical to developing vaccines. February 14, 2012 Scientists work at the National Stable Isotope Resource LANL scientists found that the infected donor's predominant virus subpopulation in the genital tract differed from that in the blood. Comparing the HIV sequence population in each newly

  19. U.S. Solar Market Insight®: 2014 Year In Review (Executive Summary)

    Broader source: Energy.gov [DOE]

    U.S. Solar Market Insight is a quarterly publication of the Solar Energy Industries Association (SEIA)® and GTM Research. Each quarter, they survey nearly 200 installers, manufacturers, utilities, and state agencies to collect granular data on photovoltaic (PV) and concentrating solar. These data provide the backbone of the Solar Market Insight report, in which they identify and analyze trends in U.S. solar demand, manufacturing, and pricing by state and market segment. This analysis also forecasts demand over the next five years. As the U.S. solar market expands, it is the hope that Solar Market Insight will provide an invaluable decision-making tool for installers, suppliers, investors, policymakers, and advocates alike.

  20. Insight in the Brain: The Cognitive and Neural Bases of Eureka Moments

    SciTech Connect (OSTI)

    Beeman, Mark

    2013-04-03

    Where do new ideas come from? Although all new ideas build on old, this can happen in different ways. Some new ideas, or solutions to old problems, are achieved through methodical, analytical processing. Other new ideas come about in a sudden burst of insight, often based on or generating a restructured view of the problem itself. Behavioral, brain imaging, and eye-tracking results all reveal distinct cortical networks contributing to insight solving, as contrasted with analytic solving. Consistently, the way in which people solve problems appears to relate to the way they engage attention and cognitive control: across time, across moods, and across individuals. Insight is favored when people can disengage from strong stimuli and associations - figuratively and literally looking "outside the box" of the problem to suddenly solve with a new idea.

  1. Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility

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

    Design | Department of Energy Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design April 14, 2016 - 12:40pm Addthis Simulated low-activity waste is cooled in a prototypic steel container as part of ORP-sponsored testing at a Columbia, Md., facility in September 2003. Simulated low-activity waste is cooled in a prototypic steel container as part of ORP-sponsored testing at a

  2. Insights from Smart Meters: The Potential for Peak Hour Savings from

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

    Behavior-Based Programs | Department of Energy The Potential for Peak Hour Savings from Behavior-Based Programs Insights from Smart Meters: The Potential for Peak Hour Savings from Behavior-Based Programs This report focuses on one example of the value that analysis of this data can provide: insights into whether BB efficiency programs have the potential to provide peak-hour energy savings. This is important because there is increasing interest in using BB programs as a stand-alone peak

  3. INSIGHT On Transforming Our Global Energy Economy, 2015 Annual Report (Brochure)

    SciTech Connect (OSTI)

    Not Available

    2015-03-01

    From its inception, JISEA has provided critical clarity and insights to inform decision making through leading-edge interdisciplinary research and objective, credible, cross-functional analysis. JISEA, drawing on the unique capabilities of its founding institutions and research affiliates around the world, continues to inform the landscape of transformation.

  4. Best Practices Case Study: Insight Homes - Seaford, DE, Deep Creek, DE

    SciTech Connect (OSTI)

    2011-09-01

    Case Study of Insight Homes who built 36 identical houses, three at a time, with increasing energy-efficiency measures in each generation until they arrived at the most cost-effective mix. Advanced framing and high-efficiency HVAC located in a sealed, insulated crawlspace helped them achieve a HERS scores of 49 to 56 and average utility bills of $93 per year.

  5. Analysis Insights, August 2015: Sustainable Transportation; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    2015-08-01

    NREL Analysis Insights mines our body of analysis work to synthesize topical insights and key findings. In this issue, we examine transportation systems, alternative fuels, and implications of increasing electrification of transit. Moving people and goods from point A to B has never been easier, but our current transportation systems also take a toll on our environment. Transportation currently accounts for 71% of total U.S. petroleum use and 33% of the nation’s total carbon emissions. With new technology, can we make our transportation system cleaner and more cost effective? NREL is applying its analytical expertise and imagination to do just that. Solutions start with systems thinking. Connecting the dots between physical components - vehicles, fueling stations, and highways - and institutional components - traffic laws, regulations, and vehicle standards - helps illuminate solutions that address the needs of the transportation system's many stakeholders.

  6. Managing aging in nuclear power plants: Insights from NRC`s Maintenance Team Inspection reports

    SciTech Connect (OSTI)

    Fresco, A.; Subudhi, M.

    1992-12-31

    A plant`s maintenance program is the principal vehicle through which age-related degradation is managed. From 1988 to 1991, the NRC evaluated the maintenance program of every nuclear power plant in the United States. Forty-four out of a total of sixty-seven of the reports issued on these in-depth team inspections have been reviewed for insights into the strengths and weaknesses of the programs as related to the need to understand and manage the effects of aging on nuclear plant structures, systems, and components (SSCs). Relevant information has been extracted from these inspection reports sorted into several categories; including Specific Aging Insights, Preventive Maintenance, Predictive Maintenance and Condition Monitoring, Post Maintenance Testing, Failure Trending, Root Cause Analysis and Usage of Probabilistic Risk Assessment in the Maintenance Process. Specific examples of inspection and monitoring techniques successfully used by utilities to detect degradation due to aging have been identified.

  7. Managing aging in nuclear power plants: Insights from NRC's Maintenance Team Inspection reports

    SciTech Connect (OSTI)

    Fresco, A.; Subudhi, M.

    1992-01-01

    A plant's maintenance program is the principal vehicle through which age-related degradation is managed. From 1988 to 1991, the NRC evaluated the maintenance program of every nuclear power plant in the United States. Forty-four out of a total of sixty-seven of the reports issued on these in-depth team inspections have been reviewed for insights into the strengths and weaknesses of the programs as related to the need to understand and manage the effects of aging on nuclear plant structures, systems, and components (SSCs). Relevant information has been extracted from these inspection reports sorted into several categories; including Specific Aging Insights, Preventive Maintenance, Predictive Maintenance and Condition Monitoring, Post Maintenance Testing, Failure Trending, Root Cause Analysis and Usage of Probabilistic Risk Assessment in the Maintenance Process. Specific examples of inspection and monitoring techniques successfully used by utilities to detect degradation due to aging have been identified.

  8. Hunting for Big Bang neutrinos that could provide fresh insight on the

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

    origin of the universe | Princeton Plasma Physics Lab Hunting for Big Bang neutrinos that could provide fresh insight on the origin of the universe Like "detecting a heartbeat in an arena" full of people By John Greenwald March 11, 2016 Tweet Widget Google Plus One Share on Facebook Princeton physicist Chris Tully in the PTOLEMY laboratory. Behind him are powerful superconducting magnets on either side of the vacuum chamber. (Photo by Elle Starkman/Office of Communications)

  9. Structural Insight into the Regulation of the SNARE Assembly by the Cell

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

    Polarity Protein Sro7 Insight into the Regulation of the SNARE Assembly by the Cell Polarity Protein Sro7 The cells that comprise many tissues are polarized, meaning that they have distinct 'sides' with different membrane identities. For example, in the cells that line the intestine, the membrane that faces the space in the gut has special proteins responsible for uptake of nutrients, whereas the sides that contact neighboring cells have different proteins on their surfaces. Cell polarity is

  10. Structure of an Unusually Small RNA Switch Provides Insight into the

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

    Minimal Requirements for Microbial Gene Regulation Structure of an Unusually Small RNA Switch Provides Insight into the Minimal Requirements for Microbial Gene Regulation The emergence of drug-resistant microbes represents a major impediment in the treatment of bacterial infections. Resistance to first-choice drugs has become problematic for respiratory infections, AIDS, tuberculosis, malaria and diarrheal diseases, which are top killers among infectious agents. When second- and third-choice

  11. Managing aging in nuclear power plants: Insights from NRC maintenance team inspection reports

    SciTech Connect (OSTI)

    Fresco, A.; Subudhi, M.; Gunther, W.; Grove, E.; Taylor, J.

    1993-12-01

    A plant`s maintenance program is the principal vehicle through which age-related degradation is managed. From 1988 to 1991, the NRC evaluated the maintenance program of every nuclear power plant in the United States. Forty-four out of a total of 67 of the reports issued on these in-depth team inspections were reviewed for insights into the strengths and weaknesses of the programs as related to the need to understand and manage the effects of aging on nuclear plant systems, structures, and components. Relevant information was extracted from these inspection reports and sorted into several categories, including Specific Aging Insights, Preventive Maintenance, Predictive Maintenance and Condition Monitoring, Post Maintenance Testing, Failure Trending, Root Cause Analysis and Usage of Probabilistic Risk Assessment in the Maintenance Process. Specific examples of inspection and monitoring techniques successfully used by utilities to detect degradation due to aging have been identified. The information also was sorted according to systems and components, including: Auxiliary Feedwater, Main Feedwater, High Pressure Injection for both BWRs and PWRs, Service Water, Instrument Air, and Emergency Diesel Generator Air Start Systems, and Emergency Diesel Generators Air Start Systems, emergency diesel generators, electrical components such as switchgear, breakers, relays, and motor control centers, motor operated valves and check valves. This information was compared to insights gained from the Nuclear Plant Aging Research (NPAR) Program. Attributes of plant maintenance programs where the NRC inspectors felt that improvement was needed to properly address the aging issue also are discussed.

  12. Insights from Smart Meters: The Potential for Peak-Hour Savings from Behavior-Based Programs

    SciTech Connect (OSTI)

    Todd, Annika; Perry, Michael; Smith, Brian; Sullivan, Michael; Cappers, Peter; Goldman, Charles

    2014-03-25

    The rollout of smart meters in the last several years has opened up new forms of previously unavailable energy data. Many utilities are now able in real-time to capture granular, household level interval usage data at very high-frequency levels for a large proportion of their residential and small commercial customer population. This can be linked to other time and locationspecific information, providing vast, constantly growing streams of rich data (sometimes referred to by the recently popular buzz word, “big data”). Within the energy industry there is increasing interest in tapping into the opportunities that these data can provide. What can we do with all of these data? The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull interesting insights out of this highfrequency, human-focused data. We at LBNL are calling this “behavior analytics”. This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, highly disaggregated and heterogeneous information about actual energy use would allow energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; would enable evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and would provide better insights in to the energy and peak hour savings associated with specifics types of EE and DR programs (e.g., behavior-based (BB) programs). In this series, “Insights from Smart Meters”, we will present concrete, illustrative examples of the type of value that insights from behavior analytics of these data can provide (as well as pointing out its limitations). We will supply several types of key findings, including: • Novel results, which answer questions the industry

  13. 1990s An Era of Profound and Rapid Change | OSTI, US Dept of...

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

    at Inforum '97, providing a virtual library of energy science and technology 1997 R&D Project Summaries posted online, providing an important management resource for DOE R&D ...

  14. Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

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

    Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.; Battaile, Corbett C.; Weinberger, Christopher R.

    2014-12-18

    We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Furthermore, using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Thus, our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior.

  15. Hunting for Big Bang neutrinos that could provide fresh insight on the

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

    origin of the universe | Princeton Plasma Physics Lab Hunting for Big Bang neutrinos that could provide fresh insight on the origin of the universe Like "detecting a heartbeat in an arena" full of people By John Greenwald March 14, 2016 Tweet Widget Google Plus One Share on Facebook Chris Tully in the PTOLEMY laboratory. Behind him are powerful superconducting magnets on either side of the vacuum chamber. (Photo by Elle Starkman/Office of Communications) Chris Tully in the PTOLEMY

  16. Supramolecular polymerization of a prebiotic nucleoside provides insights into the creation of sequence-controlled polymers

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

    Wang, Jun; Bonnesen, Peter V; Rangel, E.; Vallejo, E.; Sanchez-Castillo, Ariadna; Cleaves, II, H. James; Baddorf, Arthur P; Sumpter, Bobby G; Pan, Minghu; Maksymovych, Petro; et al

    2016-01-04

    The self-assembly of a nucleoside on Au(111) was studied to ascertain whether polymerization on well-defined substrates constitutes a promising approach for making sequence-controlled polymers. Scanning tunneling microscopy and density functional theory were used to investigate the self-assembly on Au(111) of (RS)-N9-(2,3-dihydroxypropyl)adenine (DHPA), a plausibly prebiotic nucleoside analog of adenosine. It is found that DHPA molecules self-assemble into a hydrogen-bonded polymer that grows almost exclusively along the herringbone reconstruction pattern, has a two component sequence that is repeated over hundreds of nanometers, and is erasable with electron-induced excitation. Although the sequence is simple, more complicated ones are envisioned if two ormore » more nucleoside types are combined. Because polymerization occurs on a substrate in a dry environment, the success of each combination can be gauged with high-resolution imaging and accurate modeling techniques. The resulting characteristics make nucleoside self-assembly on a substrate an attractive approach for designing sequence-controlled polymers. Moreover, by choosing plausibly prebiotic nucleosides, insights may be provided into how nature created the first sequence-controlled polymers capable of storing information. Such insights, in turn, can inspire new ways of synthesizing sequence-controlled polymers.« less

  17. Development of Sulfur and Carbon Tolerant Reforming Alloy Catalysts Aided Fundamental Atomistic Insights

    SciTech Connect (OSTI)

    Suljo Linic

    2008-12-31

    Current hydrocarbon reforming catalysts suffer from rapid carbon and sulfur poisoning. Even though there is a tremendous incentive to develop more efficient catalysts, these materials are currently formulated using inefficient trial and error experimental approaches. We have utilized a hybrid experimental/theoretical approach, combining quantum Density Functional Theory (DFT) calculations and various state-of-the-art experimental tools, to formulate carbon tolerant reforming catalysts. We have employed DFT calculations to develop molecular insights into the elementary chemical transformations that lead to carbon poisoning of Ni catalysts. Based on the obtained molecular insights, we have identified, using DFT quantum calculation, various Ni alloy catalysts as potential carbon tolerant reforming catalysts. The alloy catalysts were synthesized and tested in steam reforming and partial oxidation of methane, propane, and isooctane. We demonstrated that the alloy catalysts are much more carbon-tolerant than monometallic Ni catalysts under nearly stoichiometric steam-to-carbon ratios. Under these conditions, monometallic Ni is rapidly poisoned by sp2 carbon deposits. The research approach is distinguished by two characteristics: (a) knowledge-based, bottomup approach, compared to the traditional trial and error approach, allows for a more efficient and systematic discovery of improved catalysts. (b) the focus is on exploring alloy materials which have been largely unexplored as potential reforming catalysts.

  18. Development of Sulfur and Carbon Tolerant Reforming Alloy Catalysts Aided by Fundamental Atomistics Insights

    SciTech Connect (OSTI)

    Suljo Linic

    2006-08-31

    Current hydrocarbon reforming catalysts suffer from rapid carbon and sulfur poisoning. Even though there is a tremendous incentive to develop more efficient catalysts, these materials are currently formulated using inefficient trial and error experimental approaches. We have utilized a novel hybrid experimental/theoretical approach, combining quantum Density Functional Theory (DFT) calculations and various state-of-the-art experimental tools, to formulate carbon tolerant reforming catalysts. We have employed DFT calculations to develop molecular insights into the elementary chemical transformations that lead to carbon poisoning of Ni catalysts. Based on the obtained molecular insights, we have identified, using DFT quantum calculation, Sn/Ni alloy as a potential carbon tolerant reforming catalyst. Sn/Ni alloy was synthesized and tested in steam reforming of methane, propane, and isooctane. We demonstrated that the alloy catalyst is carbon-tolerant under nearly stoichiometric steam-to-carbon ratios. Under these conditions, monometallic Ni is rapidly poisoned by sp2 carbon deposits. The research approach is distinguished by a few characteristics: (a) Knowledge-based, bottom-up approach, compared to the traditional trial and error approach, allows for a more efficient and systematic discovery of improved catalysts. (b) The focus is on exploring alloy materials which have been largely unexplored as potential reforming catalysts.

  19. New experimental capabilities and theoretical insights of high pressure compression waves

    SciTech Connect (OSTI)

    Orlikowski, D; Nguyen, J; Patterson, J R; Minich, R; Martin, L P; Holmes, N

    2007-07-20

    Currently there are three platforms that offer quasi-isentropic compression or ramp-wave compression (RWC): light-gas gun, magnetic flux (Z-pinch), and laser. We focus here on the light-gas gun technique and on some current theoretical insights from experimental data. A gradient impedance through the length of the impactor provides the pressure pulse upon impactor to the subject material. Applications and results are given concerning high-pressure strength and liquid to solid, phase transition of water plus its associated phase fraction history. We also introduce the Korteweg-deVries-Burgers equation as a means to understand the evolution these RWC waves that propagate through the thickness of the subject material. This equation has the necessary competition between non-linear, dispersion, and dissipation processes, which is shown through observed structures that are manifested in the experimental particle velocity histories. Such methodology points towards a possible quantifiable dissipation, through which RWC experiments may be analyzed.

  20. Observations and insights into Pb-assisted stress corrosion cracking of alloy 600 steam generator tubes

    SciTech Connect (OSTI)

    Thomas, L.; Bruemmer, Stephen M.

    2005-08-15

    Pb-assisted stress-corrosion cracking (PbSCC) of Alloy 600 steam-generator tubing in high-temperature-water service and laboratory tests were studied by analytical transmission electron microscopy of cross-sectioned samples. Examinations of pulled tubes from many pressurized water reactors revealed lead in cracks from 11 of 17 samples. Comparisons of the degraded intergranular structures with ones produced in simple laboratory tests with PbO in near-neutral AVT water showed that the PbSCC characteristics in service tubing could be reproduced without complex chemistries and heat-flow conditions that can occur during plant operation. Observations of intergranular and transgranular cracks promoted by Pb in the test samples also provided new insights into the mechanisms of PbSCC in mill-annealed and thermally treated Alloy 600.

  1. 2010 Honda Insight VIN 0141 Hybrid Electric Vehicle Battery Test Results

    SciTech Connect (OSTI)

    Tyler Gray

    2013-01-01

    The U.S. Department of Energy Advanced Vehicle Testing Activity Program consists of vehicle, battery, and infrastructure testing on advanced technology related to transportation. The activity includes tests on hybrid electric vehicles (HEVs), including testing the HEV batteries when both the vehicles and batteries are new and at the conclusion of 160,000 miles of on road fleet testing. This report documents battery testing performed for the 2010 Honda Insight HEV (VIN: JHMZE2H78AS010141). Battery testing was performed by the Electric Transportation Engineering Corporation dba ECOtality North America. The Idaho National Laboratory and ECOtality North America collaborate on the Advanced Vehicle Testing Activity for the Vehicle Technologies Program of the U.S. Department of Energy.

  2. 2010 Honda Insight VIN 1748 Hybrid Electric Vehicle Battery Test Results

    SciTech Connect (OSTI)

    Tyler Gray; Matthew Shirk

    2013-01-01

    The U.S. Department of Energy Advanced Vehicle Testing Activity Program consists of vehicle, battery, and infrastructure testing on advanced technology related to transportation. The activity includes tests on hybrid electric vehicles (HEVs), including testing the HEV batteries when both the vehicles and batteries are new and at the conclusion of 160,000 miles of on road fleet testing. This report documents battery testing performed for the 2010 Honda Insight HEV (VIN: JHMZE2H59AS011748). Battery testing was performed by the Electric Transportation Engineering Corporation dba ECOtality North America. The Idaho National Laboratory and ECOtality North America collaborate on the Advanced Vehicle Testing Activity for the Vehicle Technologies Program of the U.S. Department of Energy.

  3. Development of Integrated Motor Assist Hybrid System: Development of the 'Insight', a Personal Hybrid Coupe

    SciTech Connect (OSTI)

    Kaoru Aoki; Shigetaka Kuroda; Shigemasa Kajiwara; Hiromitsu Sato; Yoshio Yamamoto

    2000-06-19

    This paper presents the technical approach used to design and develop the powerplant for the Honda Insight, a new motor assist hybrid vehicle with an overall development objective of just half the fuel consumption of the current Civic over a wide range of driving conditions. Fuel consumption of 35km/L (Japanese 10-15 mode), and 3.4L/100km (98/69/EC) was realized. To achieve this, a new Integrated Motor Assist (IMA) hybrid power plant system was developed, incorporating many new technologies for packaging and integrating the motor assist system and for improving engine thermal efficiency. This was developed in combination with a new lightweight aluminum body with low aerodynamic resistance. Environmental performance goals also included the simultaneous achievement of low emissions (half the Japanese year 2000 standards, and half the EU2000 standards), high efficiency, and recyclability. Full consideration was also given to key consumer attributes, including crash safety performance, handling, and driving performance.

  4. Mobilizing Public Markets to Finance Renewable Energy Projects: Insights from Expert Stakeholders

    SciTech Connect (OSTI)

    Schwabe, P.; Mendelsohn, M.; Mormann, F.; Arent, D. J.

    2012-06-01

    Financing renewable energy projects in the United States can be a complex process. Most equity investment in new renewable power production facilities is supported by tax credits and accelerated depreciation benefits, and is constrained by the pool of potential investors that can fully use these tax benefits and are willing to engage in complex financial structures. For debt financing, non-government lending has largely been provided by foreign banks that may be under future lending constraints due to economic and regulatory conditions. To discuss renewable energy financing challenges and to identify new sources of capital to the U.S. market, two roundtable discussions were held with renewable energy and financing experts in April 2012. This report summarizes the key messages of those discussions and is designed to provide insights to the U.S. market and inform the international conversation on renewable energy financing innovations.

  5. Design Insights for Tuning the Electrocatalytic Activity of Perovskite Oxides for the Oxygen Evolution Reaction

    SciTech Connect (OSTI)

    Malkhandi, S; Trinh, P; Manohar, AK; Manivannan, A; Balasubramanian, M; Prakash, GKS; Narayanan, SR

    2015-04-16

    Rechargeable metal-air batteries and water electrolyzers based on aqueous alkaline electrolytes hold the potential to be sustainable solutions to address the challenge of storing large amounts of electrical energy generated from solar and wind resources. For these batteries and electrolyzers to be economically viable, it is essential to have efficient, durable, and inexpensive electrocatalysts for the oxygen evolution reaction. In this article, we describe new insights for predicting and tuning the activity of inexpensive transition metal oxides for designing efficient and inexpensive electrocatalysts. We have focused on understanding the factors determining the electrocatalytic activity for oxygen evolution in a strong alkaline medium. To this end, we have conducted a systematic investigation of nanophase calcium-doped lanthanum cobalt manganese oxide, an example of a mixed metal oxide that can be tuned for its electrocatalytic activity by varying the transition metal composition. Using X-ray absorption spectroscopy (XANES), X-ray photoelectron spectroscopy (XPS), electrochemical polarization experiments, and analysis of mechanisms, we have identified the key determinants of electrocatalytic activity. We have found that the Tafel slopes are determined by the oxidation states and the bond energy of the surface intermediates of Mn-OH and Co-OH bonds while the catalytic activity increased with the average d-electron occupancy of the sigma* orbital of the M-OH bond. We anticipate that such understanding will be very useful in predicting the behavior of other transition metal oxide catalysts.

  6. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

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

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; et al

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated β-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, themore » high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.« less

  7. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

    SciTech Connect (OSTI)

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; Pai, Emil F.; Rottapel, Robert; Chirgadze, Nickolay Y.

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated β-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, the high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.

  8. Insights into the physical chemistry of materials from advances in HAADF-STEM

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

    Sohlberg, Karl; Pennycook, Timothy J.; Zhou, Wu; Pennycook, Stephen J.

    2014-11-13

    The observation that, ‘‘New tools lead to new science’’[P. S. Weiss, ACS Nano., 2012, 6(3), 1877–1879], is perhaps nowhere more evident than in scanning transmission electron microscopy (STEM). Advances in STEM have endowed this technique with several powerful and complimentary capabilities. For example, the application of high-angle annular dark-field imaging has made possible real-space imaging at subangstrom resolution with Z-contrast (Z = atomic number). Further advances have wrought: simultaneous real-space imaging and elemental identification by using electron energy loss spectroscopy (EELS); 3-dimensional (3D) mapping by depth sectioning; monitoring of surface diffusion by time-sequencing of images; reduced electron energy imaging formore » probing graphenes; etc. In this paper we review how these advances, often coupled with first-principles theory, have led to interesting and important new insights into the physical chemistry of materials. We then review in detail a few specific applications that highlight some of these STEM capabilities.« less

  9. Insights into the structure of mixed CO2/CH4 in gas hydrates

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

    Everett, S. Michelle; Rawn, Claudia J.; Chakoumakos, Bryan C.; Keffer, David J.; Huq, Ashfia; Phelps, Tommy J.

    2015-05-12

    The exchange of carbon dioxide for methane in natural gas hydrates is an attractive approach to harvesting CH4 for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x·5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. In this paper, high-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules thatmore » form the surrounding cages, and resulted in a reduction in the unit-cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. Finally, these results provide important insights on the impact and mechanisms for the structure of mixed CH4/CO2 gas hydrate.« less

  10. Time-Resolved In Situ Measurements During Rapid Alloy Solidification: Experimental Insight for Additive Manufacturing

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

    McKeown, Joseph T.; Zweiacker, Kai; Liu, Can; Coughlin, Daniel R.; Clarke, Amy J.; Baldwin, J. Kevin; Gibbs, John W.; Roehling, John D.; Imhoff, Seth D.; Gibbs, Paul J.; et al

    2016-01-27

    In research and industrial environments, additive manufacturing (AM) of metals and alloys is becoming a pervasive technology, though significant challenges remain before widespread implementation of AM can be realized. In situ investigations of rapid alloy solidification with high spatial and temporal resolutions can provide unique experimental insight into microstructure evolution and kinetics that are relevant for AM processing. Hypoeutectic thin-film Al–Cu and Al–Si alloys were investigated using dynamic transmission electron microscopy to monitor pulsed-laser-induced rapid solidification across microsecond timescales. Solid–liquid interface velocities measured from time-resolved images revealed accelerating solidification fronts in both alloys. We observed microstructure evolution, solidification product, andmore » presence of a morphological instability at the solid–liquid interface in the Al–4 at.%Cu alloy are related to the measured interface velocities and small differences in composition that affect the thermophysical properties of the alloys. These time-resolved in situ measurements can inform and validate predictive modeling efforts for AM.« less

  11. Insights into the structure of mixed CO2/CH4 in gas hydrates

    SciTech Connect (OSTI)

    Everett, Susan M; Rawn, Claudia J; Chakoumakos, Bryan C; Keffer, David J.; Huq, Ashfia; Phelps, Tommy Joe

    2015-01-01

    The exchange of CO2 for CH4 in natural gas hydrates is an attractive approach to methane for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x 5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. High-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules that form the surrounding cages, and resulted in a reduction in the unit cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. These results provide important insights on the impact and mechanisms for exchanging CH4 and CO2.

  12. Atomistic Insights Into the Oriented Attachment of Tunnel-Based Oxide Nanostructures

    SciTech Connect (OSTI)

    Yuan, Yifei; Wood, Stephen M; He, Kun; Yao, Wentao; Tompsett, David; Lu, Jun; Nie, Anmin; Islam, M. Saiful; Shahbazian-Yassar, Reza

    2016-01-01

    Controlled synthesis of nanomaterials is one of the grand challenges facing materials scientists. In particular, how tunnel-based nanomaterials aggregate during synthesis while maintaining their well-aligned tunneled structure is not fully understood. Here, we describe the atomistic mechanism of oriented attachment (OA) during solution synthesis of tunneled α-MnO2 nanowires based on a combination of in situ liquid cell transmission electron microscopy (TEM), aberration-corrected scanning TEM with subangstrom spatial resolution, and first-principles calculations. It is found that primary tunnels (1 × 1 and 2 × 2) attach along their common {110} lateral surfaces to form interfaces corresponding to 2 × 3 tunnels that facilitate their short-range ordering. The OA growth of α-MnO2 nanowires is driven by the stability gained from elimination of {110} surfaces and saturation of Mn atoms at {110}-edges. During this process, extra [MnOx] radicals in solution link the two adjacent {110} surfaces and bond with the unsaturated Mn atoms from both surface edges to produce stable nanowire interfaces. Our results provide insights into the controlled synthesis and design of nanomaterials in which tunneled structures can be tailored for use in catalysis, ion exchange, and energy storage applications.

  13. Computational insights of water droplet transport on graphene sheet with chemical density

    SciTech Connect (OSTI)

    Zhang, Liuyang; Wang, Xianqiao, E-mail: xqwang@uga.edu [College of Engineering and NanoSEC, University of Georgia, Athens, Georgia 30602 (United States)

    2014-05-21

    Surface gradient has been emerging as an intriguing technique for nanoscale particle manipulation and transportation. Owing to its outstanding and stable chemical properties, graphene with covalently bonded chemical groups represents extraordinary potential for the investigation of nanoscale transport in the area of physics and biology. Here, we employ molecular dynamics simulations to investigate the fundamental mechanism of utilizing a chemical density on a graphene sheet to control water droplet motions on it. Simulation results have demonstrated that the binding energy difference among distinct segment of graphene in terms of interaction between the covalently bonded oxygen atoms on graphene and the water molecules provides a fundamental driving force to transport the water droplet across the graphene sheet. Also, the velocity of the water droplet has showed a strong dependence on the relative concentration of oxygen atoms between successive segments. Furthermore, a multi-direction channel provides insights to guide the transportation of objects towards a targeted position, separating the mixtures with a system of specific chemical functionalization. Our findings shed illuminating lights on the surface gradient method and therefore provide a feasible way to control nanoscale motion on the surface and mimic the channelless microfluidics.

  14. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    SciTech Connect (OSTI)

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  15. Insights From Laboratory Experiments On Simulated Faults With Application To Fracture Evolution In Geothermal Systems

    SciTech Connect (OSTI)

    Stephen L. Karner, Ph.D

    2006-06-01

    Laboratory experiments provide a wealth of information related to mechanics of fracture initiation, fracture propagation processes, factors influencing fault strength, and spatio-temporal evolution of fracture properties. Much of the existing literature reports on laboratory studies involving a coupling of thermal, hydraulic, mechanical, and/or chemical processes. As these processes operate within subsurface environments exploited for their energy resource, laboratory results provide insights into factors influencing the mechanical and hydraulic properties of geothermal systems. I report on laboratory observations of strength and fluid transport properties during deformation of simulated faults. The results show systematic trends that vary with stress state, deformation rate, thermal conditions, fluid content, and rock composition. When related to geophysical and geologic measurements obtained from engineered geothermal systems (e.g. microseismicity, wellbore studies, tracer analysis), laboratory results provide a means by which the evolving thermal reservoir can be interpreted in terms of physico-chemical processes. For example, estimates of energy release and microearthquake locations from seismic moment tensor analysis can be related to strength variations observed from friction experiments. Such correlations between laboratory and field data allow for better interpretations about the evolving mechanical and fluid transport properties in the geothermal reservoir ultimately leading to improvements in managing the resource.

  16. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

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

    Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

  17. Section 1603 Treasury Grant Expiration. Industry Insight on Financing and Market Implications

    SciTech Connect (OSTI)

    Mendelsohn, Michael; Harper, John

    2012-06-01

    In the wake of the 2008-2009 financial crises, tax equity investors largely withdrew from the market, resulting in stagnation of project development. In response, Congress established the Treasury grant program pursuant to Section 1603 of the American Recovery and Reinvestment Act (Section 1603 Program) to offer a cash payment in lieu of a production and investment tax credit. This study addresses the likely project financing and market impacts from the expiration of the Section 1603 Program. The authors assembled an array of insights offered by financial executives active in the renewable energy (RE) market during conference panel discussions and in presentations, direct interviews, and email correspondences. This analysis found that the Section 1603 Program alleviated the need to monetize the tax credit incentives through specialized investors, helped lower the transaction and financing costs associated with renewable electricity projects, and generally supported an extensive build-out of renewable power generation capacity. With the expiration of the Section 1603 Program, smaller or less-established renewable power developers will have more difficulty attracting needed financial capital and completing their projects, development of projects relying on newer or 'innovative' technologies will likely slow as traditional tax equity investors are known to be highly averse to technology risk in the projects they fund, and, finally, projects relying on tax equity may be more expensive to develop due to higher transaction costs and potentially higher yields required to attract tax equity.

  18. Section 1603 Treasury Grant Expiration: Industry Insight on Financing and Market Implications

    SciTech Connect (OSTI)

    Mendelsohn, M.; Harper, J.

    2012-06-01

    In the wake of the 2008-2009 financial crises, tax equity investors largely withdrew from the market, resulting in stagnation of project development. In response, Congress established the Treasury grant program pursuant to Section 1603 of the American Recovery and Reinvestment Act (..Section..1603 Program) to offer a cash payment in lieu of a production and investment tax credit. This study addresses the likely project financing and market impacts from the expiration of the ..Section..1603 Program. The authors assembled an array of insights offered by financial executives active in the renewable energy (RE) market during conference panel discussions and in presentations, direct interviews, and email correspondences. This analysis found that the ..Section..1603 Program alleviated the need to monetize the tax credit incentives through specialized investors, helped lower the transaction and financing costs associated with renewable electricity projects, and generally supported an extensive build-out of renewable power generation capacity. With the expiration of the ..Section..1603 Program, smaller or less-established renewable power developers will have more difficulty attracting needed financial capital and completing their projects, development of projects relying on newer or 'innovative' technologies will likely slow as traditional tax equity investors are known to be highly averse to technology risk in the projects they fund, and, finally, projects relying on tax equity may be more expensive to develop due to higher transaction costs and potentially higher yields required to attract tax equity.

  19. Insights on dramatic radial fluctuations in track formation by energetic ions

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

    Sachan, Ritesh; Lang, Maik; Trautmann, Christina; Zhang, Yanwen; Chisholm, Matthew F.; Weber, William J.; Zarkadoula, Eva

    2016-06-02

    We discuss the insights on the unexpected dramatic radial variations in the ion tracks formed by energetic ion (2.3 GeV 208Pb) irradiation at a constant electronic energy-loss (~42 keV/nm) in pyrochlore structured Gd2TiZrO7. Though previous studies have shown track formation and average track diameter measurements, this work brings further clarity on why quantitative analysis of ion track formation in Gd2TixZr(1-x)O7 systems can be more complicated than the currently accepted behavior for ion tracks. The ion track profile is usually considered to be diametrically uniform at constant values of the electronic energy-loss. This study shows the diameter variations to be asmore » large as ~40% within an extremely short incremental track length of ~20 nm. Our molecular dynamics simulations show that these fluctuations in diameter of amorphous core and overall track diameter are attributed to (i) the stochastic nature of inelastic energy loss along the track and (ii) the random substitution of Ti atoms by Zr atoms on the B-site in the pyrochlore lattice. Furthermore, the partial substitution of Ti by Zr increases the favorability of the defect-fluorite structure formation over amorphous phase stochastically, by introducing localized inhomogeneity in atomic structure, density and strain.« less

  20. The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

    SciTech Connect (OSTI)

    Lüder, Johann; Sanyal, Biplab; Eriksson, Olle; Brena, Barbara; Puglia, Carla; Simone, Monica de; Totani, Roberta; Coreno, Marcello; Grazioli, Cesare

    2015-02-21

    In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ΔSCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.

  1. Promising Fuel Cycle Options for R&D – Results, Insights, and Future Directions

    SciTech Connect (OSTI)

    Wigeland, Roald Arnold

    2015-05-01

    The Fuel Cycle Options (FCO) campaign in the U.S. DOE Fuel Cycle Research & Development Program conducted a detailed evaluation and screening of nuclear fuel cycles. The process for this study was described at the 2014 ICAPP meeting. This paper reports on detailed insights and questions from the results of the study. The comprehensive study identified continuous recycle in fast reactors as the most promising option, using either U/Pu or U/TRU recycle, and potentially in combination with thermal reactors, as reported at the ICAPP 2014 meeting. This paper describes the examination of the results in detail that indicated that there was essentially no difference in benefit between U/Pu and U/TRU recycle, prompting questions about the desirability of pursuing the more complex U/TRU approach given that the estimated greater challenges for development and deployment. The results will be reported from the current effort that further explores what, if any, benefits of TRU recycle (minor actinides in addition to plutonium recycle) may be in order to inform decisions on future R&D directions. The study also identified continuous recycle using thorium-based fuel cycles as potentially promising, in either fast or thermal systems, but with lesser benefit. Detailed examination of these results indicated that the lesser benefit was confined to only a few of the evaluation metrics, identifying the conditions under which thorium-based fuel cycles would be promising to pursue. For the most promising fuel cycles, the FCO is also conducting analyses on the potential transition to such fuel cycles to identify the issues, challenges, and the timing for critical decisions that would need to be made to avoid unnecessary delay in deployment, including investigation of issues such as the effects of a temporary lack of plutonium fuel resources or supporting infrastructure. These studies are placed in the context of an overall analysis approach designed to provide comprehensive information to

  2. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

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

    Sun, Jingchuan; Li, Huilin; Fernandez-Cid, Alejandra; Riera, Alberto; Tognetti, Sivia; Yuan, Zuanning; Stillman, Bruce; Speck, Christian

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm2–7 (minichromosome maintenance proteins 2–7) double hexamer. During S phase, each Mcm2–7 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORC–Cdc6 function to recruit a single Cdt1–Mcm2–7 heptamer to replication origins prior to Cdt1 release and ORC–Cdc6–Mcm2–7 complex formation, but how the second Mcm2–7 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORC–Cdc6–Mcm2–7 complex andmore » an ORC–Cdc6–Mcm2–7–Mcm2–7 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm2–7 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm2–7 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.« less

  3. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

    SciTech Connect (OSTI)

    Sun, Jingchuan; Li, Huilin; Fernandez-Cid, Alejandra; Riera, Alberto; Tognetti, Sivia; Yuan, Zuanning; Stillman, Bruce; Speck, Christian

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm2–7 (minichromosome maintenance proteins 2–7) double hexamer. During S phase, each Mcm2–7 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORC–Cdc6 function to recruit a single Cdt1–Mcm2–7 heptamer to replication origins prior to Cdt1 release and ORC–Cdc6–Mcm2–7 complex formation, but how the second Mcm2–7 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORC–Cdc6–Mcm2–7 complex and an ORC–Cdc6–Mcm2–7–Mcm2–7 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm2–7 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm2–7 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.

  4. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

    SciTech Connect (OSTI)

    Sun, Jingchuan [Brookhaven National Laboratory (BNL), Upton, NY (United States); Li, Huilin [Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States); Fernandez-Cid, Alejandra [Imperial College Faculty of Medicine, London (United Kingdom). DNA Replication Group; Riera, Alberto [Imperial College Faculty of Medicine, London (United Kingdom). MRC Clinical Sciences Centre; Tognetti, Sivia [Imperial College Faculty of Medicine, London (United Kingdom). MRC Clinical Sciences Centre; Yuan, Zuanning [Stony Brook Univ., Stony Brook, NY (United States); Stillman, Bruce [Cold Spring Harbor Lab., NY (United States); Speck, Christian [Imperial College Faculty of Medicine, London (United Kingdom). DNA Replication Group

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm27 (minichromosome maintenance proteins 27) double hexamer. During S phase, each Mcm27 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORCCdc6 function to recruit a single Cdt1Mcm27 heptamer to replication origins prior to Cdt1 release and ORCCdc6Mcm27 complex formation, but how the second Mcm27 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORCCdc6Mcm27 complex and an ORCCdc6Mcm27Mcm27 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm27 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm27 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.

  5. Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production

    SciTech Connect (OSTI)

    Horvath, Samantha; Fernandez, Laura; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

    2012-09-25

    The design of molecular electrocatalysts for H2 oxidation and production is important for the development of alternative renewable energy sources that are abundant, inexpensive, and environmentally benign. Recently nickel-based molecular electrocatalysts with pendant amines that act as proton relays for the nickel center were shown to effectively catalyze H2 oxidation and production. We developed a quantum mechanical approach for studying proton-coupled electron transfer processes in these types of molecular electrocatalysts. This theoretical approach is applied to a nickel-based catalyst in which phosphorous atoms are directly bonded to the nickel center and nitrogen atoms of the ligand rings act as proton relays. The cataly c step of interest involves electron transfer between the nickel complex and the electrode as well as intramolecular proton transfer between the nickel and nitrogen atoms. This process can occur sequentially, with either the electron or proton transferring first, or concertedly, with the electron and proton transferring simultaneously without a stable intermediate. The heterogeneous rate constants are calculated as functions of overpotential for the concerted electron-proton transfer reaction and the two electron transfer reactions in the sequential mechanisms. Our calculations illustrate that the concerted electron-proton transfer standard rate constant will increase as the equilibrium distance between the nickel and nitrogen atoms decreases and as the nitrogen atoms become more mobile to facilitate the contraction of this distance. This approach assists in the identification of the favored mechanisms under various experimental conditions and provides insight into the qualitative impact of substituents on the nitrogen and phosphorous atoms. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy

  6. Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

    SciTech Connect (OSTI)

    Bai, Yang; He, Hui-Min; Li, Ying; Zhou, Zhong-Jun; Wang, Jia-Jun; Wu, Di; Chen, Wei; Gu, Feng-Long; Sumpter, Bobby G.; Huang, Jingsong

    2015-02-19

    Modulation of intermolecular interactions in response to external electric fields could be fundamental to the formation of unusual forms of water, such as water whiskers. However, a detailed understanding of the nature of intermolecular interactions in such systems is lacking. In this study, we present novel theoretical results based on electron correlation calculations regarding the nature of H-bonds in water whiskers, which is revealed by studying their evolution under external electric fields with various field strengths. We find that the water whiskers consisting of 2-7 water molecules all have a chain-length dependent critical electric field. Under the critical electric field, the most compact chain structures are obtained, featuring very strong H-bonds, herein referred to as covalent H-bonds. In the case of a water dimer whisker, the bond length of the novel covalent H-bond shortens by 25%, the covalent bond order increases by 9 times, and accordingly the H-bond energy is strengthened by 5 times compared to the normal H-bond in a (H2O)2 cluster. Below the critical electric field, it is observed that with increasing field strength, H-bonding orbitals display gradual evolutions in the orbital energy, orbital ordering, and orbital nature (i.e., from typical -style orbital to unusual -style double H-bonding orbital). We also show that beyond the critical electric field, a single water whisker may disintegrate to form a loosely bound zwitterionic chain due to a relay-style proton transfer, whereas two water whiskers may undergo intermolecular cross-linking to form a quasi-two-dimensional water network. In conclusion, these results help shed new insight on the effects of electric fields on water whisker formation.

  7. Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

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

    Bai, Yang; He, Hui-Min; Li, Ying; Zhou, Zhong-Jun; Wang, Jia-Jun; Wu, Di; Chen, Wei; Gu, Feng-Long; Sumpter, Bobby G.; Huang, Jingsong

    2015-02-19

    Modulation of intermolecular interactions in response to external electric fields could be fundamental to the formation of unusual forms of water, such as water whiskers. However, a detailed understanding of the nature of intermolecular interactions in such systems is lacking. In this study, we present novel theoretical results based on electron correlation calculations regarding the nature of H-bonds in water whiskers, which is revealed by studying their evolution under external electric fields with various field strengths. We find that the water whiskers consisting of 2-7 water molecules all have a chain-length dependent critical electric field. Under the critical electric field,more » the most compact chain structures are obtained, featuring very strong H-bonds, herein referred to as covalent H-bonds. In the case of a water dimer whisker, the bond length of the novel covalent H-bond shortens by 25%, the covalent bond order increases by 9 times, and accordingly the H-bond energy is strengthened by 5 times compared to the normal H-bond in a (H2O)2 cluster. Below the critical electric field, it is observed that with increasing field strength, H-bonding orbitals display gradual evolutions in the orbital energy, orbital ordering, and orbital nature (i.e., from typical -style orbital to unusual -style double H-bonding orbital). We also show that beyond the critical electric field, a single water whisker may disintegrate to form a loosely bound zwitterionic chain due to a relay-style proton transfer, whereas two water whiskers may undergo intermolecular cross-linking to form a quasi-two-dimensional water network. In conclusion, these results help shed new insight on the effects of electric fields on water whisker formation.« less

  8. ROBUSTNESS OF DECISION INSIGHTS UNDER ALTERNATIVE ALEATORY/EPISTEMIC UNCERTAINTY CLASSIFICATIONS

    SciTech Connect (OSTI)

    Unwin, Stephen D.; Eslinger, Paul W.; Johnson, Kenneth I.

    2013-09-22

    The Risk-Informed Safety Margin Characterization (RISMC) pathway is a set of activities defined under the U.S. Department of Energy Light Water Reactor Sustainability Program. The overarching objective of RISMC is to support plant life-extension decision-making by providing a state-of-knowledge characterization of safety margins in key systems, structures, and components (SSCs). A key technical challenge is to establish the conceptual and technical feasibility of analyzing safety margin in a risk-informed way, which, unlike conventionally defined deterministic margin analysis, would be founded on probabilistic characterizations of SSC performance. Evaluation of probabilistic safety margins will in general entail the uncertainty characterization both of the prospective challenge to the performance of an SSC ("load") and of its "capacity" to withstand that challenge. The RISMC framework contrasts sharply with the traditional probabilistic risk assessment (PRA) structure in that the underlying models are not inherently aleatory. Rather, they are largely deterministic physical/engineering models with ambiguities about the appropriate uncertainty classification of many model parameters. The current analysis demonstrates that if the distinction between epistemic and aleatory uncertainties is to be preserved in a RISMC-like modeling environment, then it is unlikely that analysis insights supporting decision-making will in general be robust under recategorization of input uncertainties. If it is believed there is a true conceptual distinction between epistemic and aleatory uncertainty (as opposed to the distinction being primarily a legacy of the PRA paradigm) then a consistent and defensible basis must be established by which to categorize input uncertainties.

  9. Galaxy Evolution Insights from Spectral Modeling of Large Data Sets from the Sloan Digital Sky Survey

    SciTech Connect (OSTI)

    Hoversten, Erik A.; /Johns Hopkins U.

    2007-10-01

    This thesis centers on the use of spectral modeling techniques on data from the Sloan Digital Sky Survey (SDSS) to gain new insights into current questions in galaxy evolution. The SDSS provides a large, uniform, high quality data set which can be exploited in a number of ways. One avenue pursued here is to use the large sample size to measure precisely the mean properties of galaxies of increasingly narrow parameter ranges. The other route taken is to look for rare objects which open up for exploration new areas in galaxy parameter space. The crux of this thesis is revisiting the classical Kennicutt method for inferring the stellar initial mass function (IMF) from the integrated light properties of galaxies. A large data set ({approx} 10{sup 5} galaxies) from the SDSS DR4 is combined with more in-depth modeling and quantitative statistical analysis to search for systematic IMF variations as a function of galaxy luminosity. Galaxy H{alpha} equivalent widths are compared to a broadband color index to constrain the IMF. It is found that for the sample as a whole the best fitting IMF power law slope above 0.5 M{sub {circle_dot}} is {Lambda} = 1.5 {+-} 0.1 with the error dominated by systematics. Galaxies brighter than around M{sub r,0.1} = -20 (including galaxies like the Milky Way which has M{sub r,0.1} {approx} -21) are well fit by a universal {Lambda} {approx} 1.4 IMF, similar to the classical Salpeter slope, and smooth, exponential star formation histories (SFH). Fainter galaxies prefer steeper IMFs and the quality of the fits reveal that for these galaxies a universal IMF with smooth SFHs is actually a poor assumption. Related projects are also pursued. A targeted photometric search is conducted for strongly lensed Lyman break galaxies (LBG) similar to MS1512-cB58. The evolution of the photometric selection technique is described as are the results of spectroscopic follow-up of the best targets. The serendipitous discovery of two interesting blue compact dwarf

  10. Combinatorial Insights into Doping Control and Transport Properties of Zinc Tin Nitride

    SciTech Connect (OSTI)

    Fioretti, Angela N.; Zakutayev, Andriy; Moutinho, Helio; Melamed, Celeste; Perkins, John D.; Norman, Andrew G.; Al-Jassim, Mowafak; Toberer, Eric S.; Tamboli, Adele C.

    2015-09-21

    ZnSnN2 is an Earth-abundant semiconductor analogous to the III–nitrides with potential as a solar absorber due to its direct bandgap, steep absorption onset, and disorder-driven bandgap tunability. Despite these desirable properties, discrepancies in the fundamental bandgap and degenerate n-type carrier density have been prevalent issues in the limited amount of literature available on this material. We we use a combinatorial RF co-sputtering approach, we explored a growth-temperature-composition space for Zn1+xSn1-xN2 over the ranges 35–340 °C and 0.30–0.75 Zn/(Zn + Sn). In this way, we identified an optimal set of deposition parameters for obtaining as-deposited films with wurtzite crystal structure and carrier density as low as 1.8 × 1018 cm-3. Films grown at 230 °C with Zn/(Zn + Sn) = 0.60 were found to have the largest grain size overall (70 nm diameter on average) while also exhibiting low carrier density (3 × 1018 cm-3) and high mobility (8.3 cm2 V-1 s-1). Using this approach, we establish the direct bandgap of cation-disordered ZnSnN2 at 1.0 eV. Moreover, we report tunable carrier density as a function of cation composition, in which lower carrier density is observed for higher Zn content. Consequently, this relationship manifests as a Burstein–Moss shift widening the apparent bandgap as cation composition moves away from Zn-rich. Collectively, these findings provide important insight into the fundamental properties of the Zn–Sn–N material system and highlight the potential to utilize ZnSnN2 for photovoltaics.

  11. Insights to Superconducting Radio-Frequency Cavity Processing from First Principles Calculations and Spectroscopic Techniques

    SciTech Connect (OSTI)

    Ford, Denise Christine

    2013-03-01

    Insights to the fundamental processes that occur during the manufacturing of niobium superconducting radio-frequency (SRF) cavities are provided via analyses of density functional theory calculations and Raman, infrared, and nuclear magnetic resonance (NMR) spectra. I show that during electropolishing fluorine is bound and released by the reaction of the acid components in the solution: HF + H2SO4 <-> HFSO3 + H2O. This result implies that new recipes can possibly be developed on the principle of controlled release of fluorine by a chemical reaction. I also show that NMR or Raman spectroscopy can be used to monitor the free fluorine when polishing with the standard electropolishing recipe. Density functional theory was applied to calculate the properties of common processing impurities – hydrogen, oxygen, nitrogen, and carbon – in the niobium. These impurities lower the superconducting transition temperature of niobium, and hydride precipitates are at best weakly superconducting. I modeled several of the niobium hydride phases relevant to SRF cavities, and explain the phase changes in the niobium hydrogen system based on the charge transfer between niobium and hydrogen and the strain field inside of the niobium. I also present evidence for a niobium lattice vacancy serving as a nucleation center for hydride phase formation. In considering the other chemical impurities in niobium, I show that the absorption of oxygen into a niobium lattice vacancy is preferred over the absorption of hydrogen, which indicates that oxygen can block these phase nucleation centers. I also show that dissolved oxygen atoms can trap dissolved hydrogen atoms to prevent niobium hydride phase formation. Nitrogen and carbon were studied in less depth, but behaved similarly to oxygen. Based on these results and a literature survey, I propose a mechanism for the success of the low-temperature anneal applied to niobium SRF cavities. Finally, I

  12. On the origin of the Hubble sequence: I. Insights on galaxy color migration from cosmological simulations

    SciTech Connect (OSTI)

    Cen, Renyue

    2014-01-20

    An analysis of more than 3000 galaxies resolved at better than 114 h{sup 1} pc at z = 0.62 in a 'LAOZI' cosmological adaptive mesh refinement hydrodynamic simulation is performed and insights are gained on star formation quenching and color migration. The vast majority of red galaxies are found to be within three virial radii of a larger galaxy at the onset of quenching, when the specific star formation rate experiences the sharpest decline to fall below ?10{sup 2}-10{sup 1} Gyr{sup 1} (depending on the redshift). Thus, we shall call this mechanism 'environment quenching', which encompasses satellite quenching. Two physical processes are largely responsible: Ram pressure stripping first disconnects the galaxy from the cold gas supply on large scales, followed by a longer period of cold gas starvation taking place in a high velocity-dispersion environment, in which during the early part of the process, the existing dense cold gas in the central region (?10 kpc) is consumed by in situ star formation. On average, quenching is found to be more efficient (i.e., a larger fraction of galaxies being quenched) but not faster (i.e., the duration being weakly dependent on the environment) in a denser environment. Throughout this quenching period and the ensuing one in the red sequence, galaxies follow nearly vertical tracks in the color-stellar mass diagram. In contrast, individual galaxies of all masses grow most of their stellar masses in the blue cloud, prior to the onset of quenching, and progressively more massive blue galaxies with already relatively older mean stellar ages continue to enter the red sequence. Consequently, correlations among observables of red galaxiessuch as the age-mass relation are largely inherited from their blue progenitors at the onset of quenching. While the color makeup of the entire galaxy population strongly depends on the environment, which is a direct result of environment quenching, physical properties of blue galaxies as a

  13. The Next Generation Nuclear Plant - Insights Gained from the INEEL Point Design Studies

    SciTech Connect (OSTI)

    Philip E. MacDonald; A. M. Baxter; P. D. Bayless; J. M. Bolin; H. D. Gougar; R. L. Moore; A. M. Ougouag; M. B. Richards; R. L. Sant; J. W. Sterbentz; W. K. Terry

    2004-08-01

    This paper provides the results of an assessment of two possible versions of the Next Generation Nuclear Plant (NGNP), a prismatic fuel type helium gas-cooled reactor and a pebble-bed fuel helium gas reactor. Insights gained regarding the strengths and weaknesses of the two designs are also discussed. Both designs will meet the three basic requirements that have been set for the NGNP: a coolant outlet temperature of 1000 C, passive safety, and a total power output consistent with that expected for commercial high-temperature gas-cooled reactors. Two major modifications of the current Gas Turbine- Modular Helium Reactor (GT-MHR) design were needed to obtain a prismatic block design with a 1000 C outlet temperature: reducing the bypass flow and better controlling the inlet coolant flow distribution to the core. The total power that could be obtained for different core heights without exceeding a peak transient fuel temperature of 1600 C during a high or low-pressure conduction cooldown event was calculated. With a coolant inlet temperature of 490 C and 10% nominal core bypass flow, it is estimated that the peak power for a 10-block high core is 686 MWt, for a 12-block high core is 786 MWt, and for a 14-block core is about 889 MWt. The core neutronics calculations showed that the NGNP will exhibit strongly negative Doppler and isothermal temperature coefficients of reactivity over the burnup cycle. In the event of rapid loss of the helium gas, there is negligible core reactivity change. However, water or steam ingress into the core coolant channels can produce a relatively large reactivity effect. Two versions of an annular pebble-bed NGNP have also been developed, a 300 and a 600 MWt module. From this work we learned how to design passively safe pebble bed reactors that produce more than 600 MWt. We also found a way to improve both the fuel utilization and safety by modifying the pebble design (by adjusting the fuel zone radius in the pebble to optimize the fuel

  14. Insights from Smart Meters. Ramp-up, dependability, and short-term persistence of savings from Home Energy Reports

    SciTech Connect (OSTI)

    Todd, Annika; Perry, Michael; Smith, Brian; Sullivan, Michael; Cappers, Peter; Goldman, Charles A.

    2015-04-21

    Smart meters, smart thermostats, and other new technologies provide previously unavailable high-frequency and location-specific energy usage data. Many utilities are now able to capture real-time, customer specific hourly interval usage data for a large proportion of their residential and small commercial customers. These vast, constantly growing streams of rich data (or, “big data”) have the potential to provide novel insights into key policy questions about how people make energy decisions. The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull useful insights out of this high-frequency, human-focused data. In this series, we call this “behavior analytics.” This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, disaggregated and heterogeneous information about actual energy use allows energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; enables evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and may provide better insights into the energy and peak hour savings associated with EE and DR programs (e.g., behavior-based (BB) programs). The goal of this series is to enable evidence-based and data-driven decision making by policy makers and industry stakeholders, including program planners, program administrators, utilities, state regulatory agencies, and evaluators. We focus on research findings that are immediately relevant.

  15. Molecular-Level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2(110)

    SciTech Connect (OSTI)

    Henderson, Michael A.; Lyubinetsky, Igor

    2013-06-12

    The field of heterogeneous photocatalysis has grown considerably in the decades since Fujishima and Honda's ground-breaking publications of photoelectrochemistry on TiO2. Numerous review articles continue to point to both progress made in the use of heterogeneous materials (such as TiO2) to perform photoconversion processes, and the many opportunities and challenges in heterogeneous photocatalysis research such as solar energy conversion and environmental remediation. The past decade has also seen an increase in the use of molecular-level approaches applied to model single crystal surfaces in an effort to obtain new insights into photocatalytic phenomena. In particular, scanning probe techniques (SPM) have enabled researchers to take a nanoscale approach to photocatalysis that includes interrogation of the reactivities of specific sites and adsorbates on a model photocatalyst surface. The rutile TiO2(110) surface has become the prototypical oxide single crystal surface for fundamental studies of many interfacial phenomena. In particular, TiO2(110) has become an excellent model surface for probing photochemical and photocatalytic reactions at the molecular level. A variety of experimental approaches have emerged as being ideally suited for studying photochemical reactions on TiO2(110), including desorption-oriented approaches and electronic spectroscopies, but perhaps the most promising techniques for evaluating site-specific properties are those of SPM. In this review, we highlight the growing use of SPM techniques in providing molecular-level insights into surface photochemistry on the model photocatalyst surface of rutile TiO2(110). Our objective is to both illustrate the unique knowledge that scanning probe techniques have already provided the field of photocatalysis, and also to motivate a new generation of effort into the use of such approaches to obtain new insights into the molecular level details of photochemical events occurring at interfaces. Discussion

  16. A Carbon Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling

    SciTech Connect (OSTI)

    Leclerc, Monique Y.

    2014-11-17

    This final report presents the main activities and results of the project “A Carbon Flux Super Site: New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling” from 10/1/2006 to 9/30/2014. It describes the new AmeriFlux tower site (Aiken) at Savanna River Site (SC) and instrumentation, long term eddy-covariance, sodar, microbarograph, soil and other measurements at the site, and intensive field campaigns of tracer experiment at the Carbon Flux Super Site, SC, in 2009 and at ARM-CF site, Lamont, OK, and experiments in Plains, GA. The main results on tracer experiment and modeling, on low-level jet characteristics and their impact on fluxes, on gravity waves and their influence on eddy fluxes, and other results are briefly described in the report.

  17. New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

    SciTech Connect (OSTI)

    Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; Sexton, Frederick W.; Martinez, Marino J.; Black, Jeffrey D.; Marshall, P. W.; Reed, R. A.; McCurdy, M. W.; Weller, R. A.; Pellish, J. A.; Rodbell, K. P.; Gordon, M. S.

    2015-12-01

    In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, and prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.

  18. Pulsed high-magnetic-field experiments: New insights into the magnetocaloric effect in Ni-Mn-In Heusler alloys

    SciTech Connect (OSTI)

    Salazar Mejía, C. Nayak, A. K.; Felser, C.; Nicklas, M.; Ghorbani Zavareh, M.; Wosnitza, J.; Skourski, Y.

    2015-05-07

    The present pulsed high-magnetic-field study on Ni{sub 50}Mn{sub 35}In{sub 15} gives an extra insight into the thermodynamics of the martensitic transformation in Heusler shape-memory alloys. The transformation-entropy change, ΔS, was estimated from field-dependent magnetization experiments in pulsed high magnetic fields and by heat-capacity measurements in static fields. We found a decrease of ΔS with decreasing temperature. This behavior can be understood by considering the different signs of the lattice and magnetic contributions to the total entropy. Our results further imply that the magnetocaloric effect will decrease with decreasing temperature and, furthermore, the martensitic transition is not induced anymore by changing the temperature in high magnetic fields.

  19. Insight into the Catalytic Mechanism of Bimetallic Platinum–Copper Core–Shell Nanostructures for Nonaqueous Oxygen Evolution Reactions

    SciTech Connect (OSTI)

    Ma, Lu; Luo, Xiangyi; Kropf, A. Jeremy; Wen, Jianguo; Wang, Xiaoping; Lee, Sungsik; Myers, Deborah J.; Miller, Dean; Wu, Tianpin; Lu, Jun; Amine, Khalil

    2016-01-01

    The oxygen evolution reaction (OER) plays a critical role in multiple energy conversion and storage applications. However, its sluggish kinetics usually results in large voltage polarization and unnecessary energy loss. Therefore, designing efficient catalysts that could facilitate this process has become an emerging topic. Here, we present a unique Pt–Cu core–shell nanostructure for catalyzing the nonaqueous OER. The catalysts were systematically investigated with comprehensive spectroscopic techniques, and applied in nonaqueous Li–O2 electrochemical cells, which exhibited dramatically reduced charging overpotential (<0.2 V). The superior performance is explained by the robust Cu(I) surface sites stabilized by the Pt core in the nanostructure. The insights into the catalytic mechanism of the unique Pt–Cu core–shell nanostructure gained in this work are expected to serve as a guide for future design of other nanostructured bimetallic OER catalysts.

  20. New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

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

    Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; Sexton, Frederick W.; Martinez, Marino J.; Black, Jeffrey D.; Marshall, P. W.; Reed, R. A.; McCurdy, M. W.; Weller, R. A.; et al

    2015-12-01

    In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, andmore » prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.« less

  1. Efficient and Reliable Reactive Power Supply and Consumption --Insights from an Integrated Program of Engineering and EconomicResearch

    SciTech Connect (OSTI)

    Thomas, Robert J.; Mount, Timothy D.; Schuler, Richard; Schulze,William; Zimmerman, Ray; Alvarado, Fernando; Lesieutre, Bernard C.; Overholt, Philip N.; Eto, Joseph H.

    2008-01-01

    In 2005, the Federal Energy Regulatory Commission (FERC) began discussing regulatory policy for reactive-power procurement and pricing in competitive electricity markets. This paper summarizes findings from a unique, interdisciplinary program of public-interest research that lays a formal foundation for evaluating aspects of FERC staff recommendations and offers early insights that should be useful in guiding policy implementation, specifically by: (1) clarifying the consumers and economic characteristics of reactive power as a basis for creating incentives to appropriately price it, (2) defining specific challenges in creating a competitive market for reactive power as well as new tools needed to help ensure such a market functions efficiently, and (3) demonstrating the importance of accounting for the physical characteristics of the transmission network in planning for reactive power and avoiding the exercise of market power by suppliers.

  2. Insights into Stress Corrosion Cracking Mechanisms from High-Resolution Measurements of Crack-Tip Structures and Compositions

    SciTech Connect (OSTI)

    Bruemmer, Stephen M.; Thomas, Larry E.

    2004-11-25

    Recent results are presented demonstrating the application of cross-sectional analytical transmission electron microscopy (ATEM) to corrosion and cracking in high-temperature, light-water-reactor (LWR) environments. Structural, compositional and crystallographic characterizations of crack-tip oxide films and interfaces at near-atomic resolutions reveal evidence for unexpected local environments, corrosion reactions and local changes in the alloy metallurgy. Information obtained by high-resolution imaging and analysis indicates the corrosion processes that occur during crack advance, and provides insights into the mechanisms controlling environmental degradation. Examples of intergranular stress-corrosion cracking (IGSCC) in Ni- and Fe-base stainless alloys are reviewed to illustrate the value of this approach. Comparisons are made between crack characteristics found in components removed from long-term LWR service and those in materials tested under well-controlled laboratory conditions. Key insights into crack corrosion environments and advance mechanisms are established for Ni-base alloy 600 in steam-generator, secondary-water environments. Solution impurities such as Pb are often found in high concentrations at leading-edge reaction zones within porous, corrosion-product films. The presence of nanometer-wide, deeply attacked grain boundaries off the main SCC cracks (without evidence for plastic deformation) is believed to indicate a major role of active-path IG corrosion in the SCC process. Similar characteristics are identified for alloy 600 cracking in primary water. This suggests that Pb may only accelerate the IG corrosion process and not alter the basic degradation mechanism. Quite different IGSCC crack and crack-tip characteristics have been discovered for Fe-base stainless steels in LWR environments. More classic SCC crack and crack-tip structures have been seen in non-sensitized materials with wall oxide films extending to the tips. Cracked components

  3. Hybrid Electric Vehicle End-Of-Life Testing On Honda Insights, Gen I Civics And Toyota Gen I Priuses

    SciTech Connect (OSTI)

    James Francfort; Donald Karner; Ryan Harkins; Joseph Tardiolo

    2006-02-01

    This technical report details the end-of-life fuel efficiency and battery testing on two model year 2001 Honda Insight hybrid electric vehicles (HEVs), two model year 2003 Honda Civic HEVs, and two model year 2002 Toyota Prius HEVs. The end-of-life testing was conducted after each vehicle has been operated for approximately 160,000 miles. This testing was conducted by the U.S. Department of Energy’s (DOE) Advanced Vehicle Testing Activity (AVTA). The AVTA is part of DOE’s FreedomCAR and Vehicle Technologies Program. SAE J1634 fuel efficiency testing was performed on the six HEVs with the air conditioning (AC) on and off. The AC on and off test results are compared to new vehicle AC on and off fuel efficiencies for each HEV model. The six HEVs were all end-of-life tested using new-vehicle coast down coefficients. In addition, one of each HEV model was also subjected to fuel efficiency testing using coast down coefficients obtained when the vehicles completed 160,000 miles of fleet testing. Traction battery pack capacity and power tests were also performed on all six HEVs during the end-of-life testing in accordance with the FreedomCAR Battery Test Manual For Power-Assist Hybrid Electric Vehicles procedures. When using the new-vehicle coast down coefficients (Phase I testing), 11 of 12 HEV tests (each HEV was tested once with the AC on and once with the AC off) had increases in fuel efficiencies compared to the new vehicle test results. The end-of-life fuel efficiency tests using the end-of-life coast down coefficients (Phase II testing) show decreases in fuel economies in five of six tests (three with the AC on and three with it off). All six HEVs experienced decreases in battery capacities, with the two Insights having the highest remaining capacities and the two Priuses having the lowest remaining capacities. The AVTA’s end-of-life testing activities discussed in this report were conducted by the Idaho National Laboratory; the AVTA testing partner Electric

  4. Structural, functional and immunogenic insights on Cu,Zn superoxide dismutase pathogenic virulence factors from Neisseria meningitidis and Brucella abortus

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

    Pratt, Ashley J.; DiDonato, Michael; Shin, David S.; Cabelli, Diane E.; Bruns, Cami K.; Belzer, Carol A.; Gorringe, Andrew R.; Langford, Paul R.; Tabatabai, Louisa B.; Kroll, J. Simon; et al

    2015-10-12

    Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen, general pathogenicity factors and therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomicmore » details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes and suggest general targets for anti-bacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors or vaccines against these harmful pathogens. IMPORTANCE By protecting microbes against reactive oxygen

  5. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

    SciTech Connect (OSTI)

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-08-14

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.

  6. Insights into the structure–photoreactivity relationships in well-defined perovskite ferroelectric KNbO 3 nanowires

    SciTech Connect (OSTI)

    Zhang, Tingting; Lei, Wanying; Liu, Ping; Rodriguez, José A.; Yu, Jiaguo; Qi, Yang; Liu, Gang; Liu, Minghua

    2015-04-23

    Structure–function correlations are a central theme in heterogeneous (photo)catalysis. In this study, the geometric and electronic structure of perovskite ferroelectric KNbO3 nanowires with respective orthorhombic and monoclinic polymorphs have been systematically addressed. By virtue of aberration-corrected scanning transmission electron microscopy, we directly visualize surface photocatalytic active sites, measure local atomic displacements at an accuracy of several picometers, and quantify ferroelectric polarization combined with first-principles calculations. The photoreactivity of the as-prepared KNbO3 nanowires is assessed toward aqueous rhodamine B degradation under UV light. A synergy between the ferroelectric polarization and electronic structure in photoreactivity enhancement is uncovered, which accounts for the prominent reactivity order: orthorhombic > monoclinic. Additionally, by identifying new photocatalytic products, rhodamine B degradation pathways involving N-deethylation and conjugated structure cleavage are proposed. The findings not only provide new insights into the structure–photoreactivity relationships in perovskite ferroelectric photocatalysts, but also have broad implications in perovskite-based water splitting and photovoltaics, among others.

  7. Multi-scale Detection of Organic and Inorganic Signatures Provides Insights into Gas Shale Properties and Evolution

    SciTech Connect (OSTI)

    Bernard, S.; Horsfield, B; Schultz, H; Schreiber, A; Wirth, R; Thi AnhVu, T; Perssen, F; Konitzer, S; Volk, H; et. al.

    2010-01-01

    Organic geochemical analyses, including solvent extraction or pyrolysis, followed by gas chromatography and mass spectrometry, are generally conducted on bulk gas shale samples to evaluate their source and reservoir properties. While organic petrology has been directed at unravelling the matrix composition and textures of these economically important unconventional resources, their spatial variability in chemistry and structure is still poorly documented at the sub-micrometre scale. Here, a combination of techniques including transmission electron microscopy and a synchrotron-based microscopy tool, scanning transmission X-ray microscopy, have been used to characterize at a multiple length scale an overmature organic-rich calcareous mudstone from northern Germany. We document multi-scale chemical and mineralogical heterogeneities within the sample, from the millimetre down to the nanometre-scale. From the detection of different types of bitumen and authigenic minerals associated with the organic matter, we show that the multi-scale approach used in this study may provide new insights into gaseous hydrocarbon generation/retention processes occurring within gas shales and may shed new light on their thermal history.

  8. Risk perception & strategic decision making :general insights, a framework, and specific application to electricity generation using nuclear energy.

    SciTech Connect (OSTI)

    Brewer, Jeffrey D.

    2005-11-01

    The objective of this report is to promote increased understanding of decision making processes and hopefully to enable improved decision making regarding high-consequence, highly sophisticated technological systems. This report brings together insights regarding risk perception and decision making across domains ranging from nuclear power technology safety, cognitive psychology, economics, science education, public policy, and neural science (to name a few). It forms them into a unique, coherent, concise framework, and list of strategies to aid in decision making. It is suggested that all decision makers, whether ordinary citizens, academics, or political leaders, ought to cultivate their abilities to separate the wheat from the chaff in these types of decision making instances. The wheat includes proper data sources and helpful human decision making heuristics; these should be sought. The chaff includes ''unhelpful biases'' that hinder proper interpretation of available data and lead people unwittingly toward inappropriate decision making ''strategies''; obviously, these should be avoided. It is further proposed that successfully accomplishing the wheat vs. chaff separation is very difficult, yet tenable. This report hopes to expose and facilitate navigation away from decision-making traps which often ensnare the unwary. Furthermore, it is emphasized that one's personal decision making biases can be examined, and tools can be provided allowing better means to generate, evaluate, and select among decision options. Many examples in this report are tailored to the energy domain (esp. nuclear power for electricity generation). The decision making framework and approach presented here are applicable to any high-consequence, highly sophisticated technological system.

  9. Changes in Moisture Flux over the Tibetan Plateau during 1979-2011: Insights from a High Resolution Simulation

    SciTech Connect (OSTI)

    Gao, Yanhong; Leung, Lai-Yung R.; Zhang, Yongxin; Cuo, Lan

    2015-05-15

    Net precipitation (precipitation minus evapotranspiration, P-E) changes between 1979 and 2011 from a high resolution regional climate simulation and its reanalysis forcing are analyzed over the Tibet Plateau (TP) and compared to the global land data assimilation system (GLDAS) product. The high resolution simulation better resolves precipitation changes than its coarse resolution forcing, which contributes dominantly to the improved P-E change in the regional simulation compared to the global reanalysis. Hence, the former may provide better insights about the drivers of P-E changes. The mechanism behind the P-E changes is explored by decomposing the column integrated moisture flux convergence into thermodynamic, dynamic, and transient eddy components. High-resolution climate simulation improves the spatial pattern of P-E changes over the best available global reanalysis. High-resolution climate simulation also facilitates new and substantial findings regarding the role of thermodynamics and transient eddies in P-E changes reflected in observed changes in major river basins fed by runoff from the TP. The analysis revealed the contrasting convergence/divergence changes between the northwestern and southeastern TP and feedback through latent heat release as an important mechanism leading to the mean P-E changes in the TP.

  10. Insights into the structure–photoreactivity relationships in well-defined perovskite ferroelectric KNbO 3 nanowires

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

    Zhang, Tingting; Lei, Wanying; Liu, Ping; Rodriguez, José A.; Yu, Jiaguo; Qi, Yang; Liu, Gang; Liu, Minghua

    2015-04-23

    Structure–function correlations are a central theme in heterogeneous (photo)catalysis. In this study, the geometric and electronic structure of perovskite ferroelectric KNbO3 nanowires with respective orthorhombic and monoclinic polymorphs have been systematically addressed. By virtue of aberration-corrected scanning transmission electron microscopy, we directly visualize surface photocatalytic active sites, measure local atomic displacements at an accuracy of several picometers, and quantify ferroelectric polarization combined with first-principles calculations. The photoreactivity of the as-prepared KNbO3 nanowires is assessed toward aqueous rhodamine B degradation under UV light. A synergy between the ferroelectric polarization and electronic structure in photoreactivity enhancement is uncovered, which accounts for themore » prominent reactivity order: orthorhombic > monoclinic. Additionally, by identifying new photocatalytic products, rhodamine B degradation pathways involving N-deethylation and conjugated structure cleavage are proposed. The findings not only provide new insights into the structure–photoreactivity relationships in perovskite ferroelectric photocatalysts, but also have broad implications in perovskite-based water splitting and photovoltaics, among others.« less

  11. Insights into Hsp70 Chaperone Activity from a Crystal Structure of the Yeast Hsp110 Sse1

    SciTech Connect (OSTI)

    Liu,Q.; Hendrickson, W.

    2007-01-01

    Classic Hsp70 chaperones assist in diverse processes of protein folding and translocation, and Hsp110s had seemed by sequence to be distant relatives within an Hsp70 superfamily. The 2.4 Angstroms resolution structure of Sse1 with ATP shows that Hsp110s are indeed Hsp70 relatives, and it provides insight into allosteric coupling between sites for ATP and polypeptide-substrate binding in Hsp70s. Subdomain structures are similar in intact Sse1(ATP) and in the separate Hsp70 domains, but conformational dispositions are radically different. Interfaces between Sse1 domains are extensive, intimate, and conservative in sequence with Hsp70s. We propose that Sse1(ATP) may be an evolutionary vestige of the Hsp70(ATP) state, and an analysis of 64 mutant variants in Sse1 and three Hsp70 homologs supports this hypothesis. An atomic-level understanding of Hsp70 communication between ATP and substrate-binding domains follows. Requirements on Sse1 for yeast viability are in keeping with the distinct function of Hsp110s as nucleotide exchange factors.

  12. Insights into Regulated Ligand Binding Sites from the Structure of ZO-1 Src Homology 3-Guanylate Kinase Module

    SciTech Connect (OSTI)

    Lye, Ming F.; Fanning, Alan S.; Su, Ying; Anderson, James M.; Lavie, Arnon (UNC); (UIC)

    2010-11-09

    Tight junctions are dynamic components of epithelial and endothelial cells that regulate the paracellular transport of ions, solutes, and immune cells. The assembly and permeability of these junctions is dependent on the zonula occludens (ZO) proteins, members of the membrane-associated guanylate kinase homolog (MAGUK) protein family, which are characterized by a core Src homology 3 (SH3)-GUK module that coordinates multiple protein-protein interactions. The structure of the ZO-1 SH3-GUK domain confirms that the interdependent folding of the SH3 and GUK domains is a conserved feature of MAGUKs, but differences in the orientation of the GUK domains in three different MAGUKs reveal interdomain flexibility of the core unit. Using pull-down assays, we show that an effector loop, the U6 region in ZO-1, forms a novel intramolecular interaction with the core module. This interaction is divalent cation-dependent and overlaps with the binding site for the regulatory molecule calmodulin on the GUK domain. These findings provide insight into the previously observed ability of the U6 region to regulate TJ assembly in vivo and the structural basis for the complex protein interactions of the MAGUK family.

  13. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

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

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-08-14

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction ofmore » a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.« less

  14. Analysis of the Phlebiopsis gigantea Genome, Transcriptome and Secretome Provides Insight into Its Pioneer Colonization Strategies of Wood

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

    Hori, Chiaki; Ishida, Takuya; Igarashi, Kiyohiko; Samejima, Masahiro; Suzuki, Hitoshi; Master, Emma; Ferreira, Patricia; Ruiz-Dueñas, Francisco J.; Held, Benjamin; Canessa, Paulo; et al

    2014-12-04

    Collectively classified as white-rot fungi, certain basidiomycetes efficiently degrade the major structural polymers of wood cell walls. A small subset of these Agaricomycetes, exemplified by Phlebiopsis gigantea, is capable of colonizing freshly exposed conifer sapwood despite its high content of extractives, which retards the establishment of other fungal species. The mechanism(s) by which P. gigantea tolerates and metabolizes resinous compounds have not been explored. Here, we report the annotated P. gigantea genome and compare profiles of its transcriptome and secretome when cultured on freshcut versus solvent-extracted loblolly pine wood. The P. gigantea genome contains a conventional repertoire of hydrolase genesmore » involved in cellulose/hemicellulose degradation, whose patterns of expression were relatively unperturbed by the absence of extractives. The expression of genes typically ascribed to lignin degradation was also largely unaffected. In contrast, genes likely involved in the transformation and detoxification of wood extractives were highly induced in its presence. Their products included an ABC transporter, lipases, cytochrome P450s, glutathione S-transferase and aldehyde dehydrogenase. Other regulated genes of unknown function and several constitutively expressed genes are also likely involved in P. gigantea’s extractives metabolism. These results contribute to our fundamental understanding of pioneer colonization of conifer wood and provide insight into the diverse chemistries employed by fungi in carbon cycling processes.« less

  15. Analysis of the Phlebiopsis gigantea Genome, Transcriptome and Secretome Provides Insight into Its Pioneer Colonization Strategies of Wood

    SciTech Connect (OSTI)

    Hori, Chiaki; Ishida, Takuya; Igarashi, Kiyohiko; Samejima, Masahiro; Suzuki, Hitoshi; Master, Emma; Ferreira, Patricia; Ruiz-Dueñas, Francisco J.; Held, Benjamin; Canessa, Paulo; Larrondo, Luis F.; Schmoll, Monika; Druzhinina, Irina S.; Kubicek, Christian P.; Gaskell, Jill A.; Kersten, Phil; St. John, Franz; Glasner, Jeremy; Sabat, Grzegorz; Splinter BonDurant, Sandra; Syed, Khajamohiddin; Yadav, Jagjit; Mgbeahuruike, Anthony C.; Kovalchuk, Andriy; Asiegbu, Fred O.; Lackner, Gerald; Hoffmeister, Dirk; Rencoret, Jorge; Gutiérrez, Ana; Sun, Hui; Lindquist, Erika; Barry, Kerrie; Riley, Robert; Grigoriev, Igor V.; Henrissat, Bernard; Berka, Randy M.; Martínez, Angel T.; Covert, Sarah F.; Blanchette, Robert A.; Cullen, Daniel; Copenhaver, Gregory P.

    2014-12-04

    Collectively classified as white-rot fungi, certain basidiomycetes efficiently degrade the major structural polymers of wood cell walls. A small subset of these Agaricomycetes, exemplified by Phlebiopsis gigantea, is capable of colonizing freshly exposed conifer sapwood despite its high content of extractives, which retards the establishment of other fungal species. The mechanism(s) by which P. gigantea tolerates and metabolizes resinous compounds have not been explored. Here, we report the annotated P. gigantea genome and compare profiles of its transcriptome and secretome when cultured on freshcut versus solvent-extracted loblolly pine wood. The P. gigantea genome contains a conventional repertoire of hydrolase genes involved in cellulose/hemicellulose degradation, whose patterns of expression were relatively unperturbed by the absence of extractives. The expression of genes typically ascribed to lignin degradation was also largely unaffected. In contrast, genes likely involved in the transformation and detoxification of wood extractives were highly induced in its presence. Their products included an ABC transporter, lipases, cytochrome P450s, glutathione S-transferase and aldehyde dehydrogenase. Other regulated genes of unknown function and several constitutively expressed genes are also likely involved in P. gigantea’s extractives metabolism. These results contribute to our fundamental understanding of pioneer colonization of conifer wood and provide insight into the diverse chemistries employed by fungi in carbon cycling processes.

  16. Insights into archaeal evolution and symbiosis from the genomes of a Nanoarchaeon and its crenarchaeal host from Yellowstone National Park

    SciTech Connect (OSTI)

    Podar, Mircea; Graham, David E; Reysenbach, Anna-Louise; Koonin, Eugene; Wolf, Yuri; Makarova, Kira S.

    2013-01-01

    A hyperthemophilic member of the Nanoarchaeota from Obsidian Pool, a thermal feature in Yellowstone National Park was characterized using single cell isolation and sequencing, together with its putative host, a Sulfolobales archaeon. This first representative of a non-marine Nanoarchaeota (Nst1) resembles Nanoarchaeum equitans by lacking most biosynthetic capabilities, the two forming a deep-branching archaeal lineage. However, the Nst1 genome is over 20% larger, encodes a complete gluconeogenesis pathway and a full complement of archaeal flagellum proteins. Comparison of the two genomes suggests that the marine and terrestrial Nanoarchaeota lineages share a common ancestor that was already a symbiont of another archaeon. With a larger genome, a smaller repertoire of split protein encoding genes and no split non-contiguous tRNAs, Nst1 appears to have experienced less severe genome reduction than N. equitans. The inferred host of Nst1 is potentially autotrophic, with a streamlined genome and simplified central and energetic metabolism as compared to other Sulfolobales. The two distinct Nanoarchaeota-host genomic data sets offer insights into the evolution of archaeal symbiosis and parasitism and will further enable studies of the cellular and molecular mechanisms of these relationships.

  17. Nuclear Safety Design Principles & the Concept of Independence: Insights from Nuclear Weapon Safety for Other High-Consequence Applications.

    SciTech Connect (OSTI)

    Brewer, Jeffrey D.

    2014-05-01

    Insights developed within the U.S. nuclear weapon system safety community may benefit system safety design, assessment, and management activities in other high consequence domains. The approach of assured nuclear weapon safety has been developed that uses the Nuclear Safety Design Principles (NSDPs) of incompatibility, isolation, and inoperability to design safety features, organized into subsystems such that each subsystem contributes to safe system responses in independent and predictable ways given a wide range of environmental contexts. The central aim of the approach is to provide a robust technical basis for asserting that a system can meet quantitative safety requirements in the widest context of possible adverse or accident environments, while using the most concise arrangement of safety design features and the fewest number of specific adverse or accident environment assumptions. Rigor in understanding and applying the concept of independence is crucial for the success of the approach. This paper provides a basic description of the assured nuclear weapon safety approach, in a manner that illustrates potential application to other domains. There is also a strong emphasis on describing the process for developing a defensible technical basis for the independence assertions between integrated safety subsystems.

  18. New X-ray insight into oxygen intercalation in epitaxial graphene grown on 4H-SiC(0001)

    SciTech Connect (OSTI)

    Kowalski, G. Tokarczyk, M.; D?browski, P.; Ciepielewski, P.; Mo?d?onek, M.; Strupi?ski, W.; Baranowski, J. M.

    2015-03-14

    Efficient control of intercalation of epitaxial graphene by specific elements is a way to change properties of the graphene. Results of several experimental techniques, such as X-ray photoelectron spectroscopy, micro-Raman mapping, reflectivity, attenuated total reflection, X-ray diffraction, and X-ray reflectometry, gave a new insight into the intercalation of oxygen in the epitaxial graphene grown on 4H-SiC(0001). These results confirmed that oxygen intercalation decouples the graphene buffer layer from the 4H-SiC surface and converts it into the graphene layer. However, in contrast to the hydrogen intercalation, oxygen does not intercalate between carbon planes (in the case of few layer graphene) and the interlayer spacing stays constant at the level of 3.353.32?. Moreover, X-ray reflectometry showed the presence of an oxide layer having the thickness of about 0.8? underneath the graphene layers. Apart from the formation of the nonuniform thin oxide layer, generation of defects in graphene caused by oxygen was also evidenced. Last but not least, water islands underneath defected graphene regions in both intercalated and non-intercalated samples were most probably revealed. These water islands are formed in the case of all the samples stored under ambient laboratory conditions. Water islands can be removed from underneath the few layer graphene stacks by relevant thermal treatment or by UV illumination.

  19. Global Insight Energy Group

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    development of shale gas. * This forecast does not include a GHG cap-and-trade program. ... Petroleum (includes biofuels) Natural Gas Coal Hydro Nuclear Other Renewable 1990-2008 ...

  20. Insight From Efficiency Maine

    Broader source: Energy.gov [DOE]

    Presents an in-depth look at Efficiency Maine's transition to weatherization financing, its PowerSaver program, and much more.

  1. Drilling Gives Insight

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

    ... Martin White, head of Strat- Tech with the United Kingdom's Ministry of Defence, praised the UK and U.S. partnership in the SSP. Dr. David Crandall, senior policy advisor in DOE's ...

  2. Insight on oversight

    SciTech Connect (OSTI)

    Jaffe, A.B.; Kalt, J.P. )

    1994-04-15

    A trio of tenets state regulators can use to maximize benefits from natural gas and emission allowance markets. A dramatic change has occurred in recent years in the role markets and competition play in achieving the nation's economic policy objectives. In regulating sectors as diverse as telecommunications and natural gas pipelines, change has taken the form of deregulation, service unbundling, and increased reliance on markets and competition to determine prices and industry structure. In environmental regulation, passage of the Clean Air Act Amendments of 1990 was a major step toward implementing economic incentive-based approaches to control environmental externalities through a system of tradable emission allowances. Public utility commissions governing local utilities are finding that unleased markets are remarkably fluid and complicated. With so many new options and players to content with, state policymakers are struggling with big questions: How do they fulfill their mandated obligations to ensure that local utilities are behaving prudently and providing gas and electricity under just and reasonable terms How do they ensure that utilities buying major inputs in newly created, or at least newly freed, markets act in the best interest of ratepayers This article describes the elements of state regulatory oversight of local distribution companies and electric utilities that rely on competition and appropriate incentives.

  3. Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2

    SciTech Connect (OSTI)

    Calamini, Barbara; Santarsiero, Bernard D.; Boutin, Jean A.; Mesecar, Andrew D.

    2008-09-12

    Melatonin exerts its biological effects through at least two transmembrane G-protein-coupled receptors, MT1 and MT2, and a lower-affinity cytosolic binding site, designated MT3. MT3 has recently been identified as QR2 (quinone reductase 2) (EC 1.10.99.2) which is of significance since it links the antioxidant effects of melatonin to a mechanism of action. Initially, QR2 was believed to function analogously to QR1 in protecting cells from highly reactive quinones. However, recent studies indicate that QR2 may actually transform certain quinone substrates into more highly reactive compounds capable of causing cellular damage. Therefore it is hypothesized that inhibition of QR2 in certain cases may lead to protection of cells against these highly reactive species. Since melatonin is known to inhibit QR2 activity, but its binding site and mode of inhibition are not known, we determined the mechanism of inhibition of QR2 by melatonin and a series of melatonin and 5-hydroxytryptamine (serotonin) analogues, and we determined the X-ray structures of melatonin and 2-iodomelatonin in complex with QR2 to between 1.5 and 1.8 {angstrom} (1 {angstrom} = 0.1 nm) resolution. Finally, the thermodynamic binding constants for melatonin and 2-iodomelatonin were determined by ITC (isothermal titration calorimetry). The kinetic results indicate that melatonin is a competitive inhibitor against N-methyldihydronicotinamide (K{sub i} = 7.2 {mu}M) and uncompetitive against menadione (K{sub i} = 92 {mu}M), and the X-ray structures shows that melatonin binds in multiple orientations within the active sites of the QR2 dimer as opposed to an allosteric site. These results provide new insights into the binding mechanisms of melatonin and analogues to QR2.

  4. Revisiting Insights from Three Mile Island Unit 2 Postaccident Examinations and Evaluations in View of the Fukushima Daiichi Accident

    SciTech Connect (OSTI)

    Joy Rempe; Mitchell Farmer; Michael Corradini; Larry Ott; Randall Gauntt; Dana Powers

    2012-11-01

    The Three Mile Island Unit 2 (TMI-2) accident, which occurred on March 28, 1979, led industry and regulators to enhance strategies to protect against severe accidents in commercial nuclear power plants. Investigations in the years after the accident concluded that at least 45% of the core had melted and that nearly 19 tonnes of the core material had relocated to the lower head. Postaccident examinations indicate that about half of that material formed a solid layer near the lower head and above it was a layer of fragmented rubble. As discussed in this paper, numerous insights related to pressurized water reactor accident progression were gained from postaccident evaluations of debris, reactor pressure vessel (RPV) specimens, and nozzles taken from the RPV. In addition, information gleaned from TMI-2 specimen evaluations and available data from plant instrumentation were used to improve severe accident simulation models that form the technical basis for reactor safety evaluations. Finally, the TMI-2 accident led the nuclear community to dedicate considerable effort toward understanding severe accident phenomenology as well as the potential for containment failure. Because available data suggest that significant amounts of fuel heated to temperatures near melting, the events at Fukushima Daiichi Units 1, 2, and 3 offer an unexpected opportunity to gain similar understanding about boiling water reactor accident progression. To increase the international benefit from such an endeavor, we recommend that an international effort be initiated to (a) prioritize data needs; (b) identify techniques, samples, and sample evaluations needed to address each information need; and (c) help finance acquisition of the required data and conduct of the analyses.

  5. Insights into the role of components of the tumor microenvironment in oral carcinoma call for new therapeutic approaches

    SciTech Connect (OSTI)

    Salo, Tuula; Vered, Marilena; Bello, Ibrahim O.; Nyberg, Pia; Bitu, Carolina Cavalcante; Zlotogorski Hurvitz, Ayelet; Dayan, Dan

    2014-07-15

    The research on oral cancer has focused mainly on the cancer cells, their genetic changes and consequent phenotypic modifications. However, it is increasingly clear that the tumor microenvironment (TME) has been shown to be in a dynamic state of inter-relations with the cancer cells. The TME contains a variety of components including the non-cancerous cells (i.e., immune cells, resident fibroblasts and angiogenic vascular cells) and the ECM milieu [including fibers (mainly collagen and fibronectin) and soluble factors (i.e., enzymes, growth factors, cytokines and chemokines)]. Thus, it is currently assumed that TME is considered a part of the cancerous tissue and the functionality of its key components constitutes the setting on which the hallmarks of the cancer cells can evolve. Therefore, in terms of controlling a malignancy, one should control the growth, invasion and spread of the cancer cells through modifications in the TME components. This mini review focuses on the TME as a diagnostic approach and reports the recent insights into the role of different TME key components [such as carcinoma-associated fibroblasts (CAFs) and inflammation (CAI) cells, angiogenesis, stromal matrix molecules and proteases] in the molecular biology of oral carcinoma. Furthermore, the impact of TME components on clinical outcomes and the concomitant need for development of new therapeutic approaches will be discussed. - Highlights: • Tumor depth and budding, hypoxia and TME cells associate with worse prognosis. • Pro-tumoral CAFs and CAI cells aid proliferation, invasion and spread hypoxia. • Some ECM-bound factors exert pro-angiogenic or pro-tumor activities. • Tumor spread is greatly dependent on ECM proteolysis, mediated by TME cells. • Direct targeting of TME components for treatment is still experimental.

  6. New Insights for Improving the Designs of Flexible Duct Junction Boxes (Fact Sheet), Building America Case Study: Technology Solutions for New and Existing Homes, Building Technologies Office (BTO)

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

    New Insights for Improving the Designs of Flexible Duct Junction Boxes PROJECT INFORMATION IBACOS www.ibacos.com Construction: Fiberglass duct board or sheet metal junction boxes Type: Flexible duct constant-volume HVAC systems Builders: Those using ACCA Manual D process for sizing duct runs Size: N/A Price Range: N/A Date completed: N/A Climate Zone: All PERFORMANCE DATA Pressure losses are high for flexible duct junction boxes relative to other standard duct fittings; however, contractors

  7. INSIGHTS INTO PRE-ENRICHMENT OF STAR CLUSTERS AND SELF-ENRICHMENT OF DWARF GALAXIES FROM THEIR INTRINSIC METALLICITY DISPERSIONS

    SciTech Connect (OSTI)

    Leaman, Ryan

    2012-12-01

    Star clusters are known to have smaller intrinsic metallicity spreads than dwarf galaxies due to their shorter star formation timescales. Here we use individual spectroscopic [Fe/H] measurements of stars in 19 Local Group dwarf galaxies, 13 Galactic open clusters, and 49 globular clusters to show that star cluster and dwarf galaxy linear metallicity distributions are binomial in form, with all objects showing strong correlations between their mean linear metallicity Z-bar and intrinsic spread in metallicity {sigma}(Z){sup 2}. A plot of {sigma}(Z){sup 2} versus Z-bar shows that the correlated relationships are offset for the dwarf galaxies from the star clusters. The common binomial nature of these linear metallicity distributions can be explained with a simple inhomogeneous chemical evolution model, where the star cluster and dwarf galaxy behavior in the {sigma}(Z){sup 2}- Z-bar diagram is reproduced in terms of the number of enrichment events, covering fraction, and intrinsic size of the enriched regions. The inhomogeneity of the self-enrichment sets the slope for the observed dwarf galaxy {sigma}(Z){sup 2}- Z-bar correlation. The offset of the star cluster sequence from that of the dwarf galaxies is due to pre-enrichment, and the slope of the star cluster sequence represents the remnant signature of the self-enriched history of their host galaxies. The offset can be used to separate star clusters from dwarf galaxies without a priori knowledge of their luminosity or dynamical mass. The application of the inhomogeneous model to the {sigma}(Z){sup 2}- Z-bar relationship provides a numerical formalism to connect the self-enrichment and pre-enrichment between star clusters and dwarf galaxies using physically motivated chemical enrichment parameters. Therefore we suggest that the {sigma}(Z){sup 2}- Z-bar relationship can provide insight into what drives the efficiency of star formation and chemical evolution in galaxies, and is an important prediction for galaxy

  8. Insights into Stress Corrosion Cracking Mechanisms from High-Resolution Measurements of Crack-Tip Structures and Compositions

    SciTech Connect (OSTI)

    Bruemmer, Stephen M.; Thomas, Larry E.

    2010-04-05

    The fundamental basis for mechanistic understanding and modeling of SCC remains in question for many systems. Specific mechanisms controlling SCC can vary with changes in alloy characteristics, applied/residual stress or environmental conditions. The local crack electrochemistry, crack-tip mechanics and material metallurgy are the main factors controlling crack growth. These localized properties are difficult or impossible to measure in active cracks. Nevertheless, it is essential to quantitatively interrogate these crack-tip conditions if mechanistic understanding is to be obtained. A major recent advance has been the ability to investigate SCC cracks and crack tips using high-resolution ATEM techniques. ATEM enables the characterization of SCC cracks including trapped tip solution chemistries, corrosion product/film compositions and structures, and elemental composition gradients and defect microstructures along the crack walls and at the crack tip. A wide variety of methods for imaging and analyses at resolutions down to the atomic level can be used to examine the crack and corrosion film characteristics. Surface films and reaction layers have been examined by cross-sectional TEM techniques, but little work had been conducted on environmentally induced internal cracks until that of Lewis and co-workers [1-3] and the current authors [4-17]. This capability combined with modern ATEM techniques has enabled exciting new insights into corrosion processes occurring at buried interfaces and is being used to identify mechanisms controlling IGSCC in boiling water reactor (BWR) and pressurized water reactor (PWR) components. The objective of this paper is to summarize certain results focused on IGSCC of Fe- base and Ni-base stainless alloys in high-temperature water environments. Representative crack-tip examples will be shown to illustrate specific aspects that are characteristic of SCC in the material/environment combinations. Differences and similarities in crack

  9. Genomic insights into the evolution of hybrid isoprenoid biosynthetic gene clusters in the MAR4 marine streptomycete clade

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

    Gallagher, Kelley A.; Jensen, Paul R.

    2015-11-17

    Background: Considerable advances have been made in our understanding of the molecular genetics of secondary metabolite biosynthesis. Coupled with increased access to genome sequence data, new insight can be gained into the diversity and distributions of secondary metabolite biosynthetic gene clusters and the evolutionary processes that generate them. Here we examine the distribution of gene clusters predicted to encode the biosynthesis of a structurally diverse class of molecules called hybrid isoprenoids (HIs) in the genus Streptomyces. These compounds are derived from a mixed biosynthetic origin that is characterized by the incorporation of a terpene moiety onto a variety of chemicalmore » scaffolds and include many potent antibiotic and cytotoxic agents. Results: One hundred and twenty Streptomyces genomes were searched for HI biosynthetic gene clusters using ABBA prenyltransferases (PTases) as queries. These enzymes are responsible for a key step in HI biosynthesis. The strains included 12 that belong to the ‘MAR4’ clade, a largely marine-derived lineage linked to the production of diverse HI secondary metabolites. We found ABBA PTase homologs in all of the MAR4 genomes, which averaged five copies per strain, compared with 21 % of the non-MAR4 genomes, which averaged one copy per strain. Phylogenetic analyses suggest that MAR4 PTase diversity has arisen by a combination of horizontal gene transfer and gene duplication. Furthermore, there is evidence that HI gene cluster diversity is generated by the horizontal exchange of orthologous PTases among clusters. Many putative HI gene clusters have not been linked to their secondary metabolic products, suggesting that MAR4 strains will yield additional new compounds in this structure class. Finally, we confirm that the mevalonate pathway is not always present in genomes that contain HI gene clusters and thus is not a reliable query for identifying strains with the potential to produce HI secondary metabolites

  10. Worker Safety and Health Issues Associated with the DOE Environmental Cleanup Program: Insights From the DOE Laboratory Directors' Environmental and Occupational/Public health Standards Steering Group

    SciTech Connect (OSTI)

    M.C. Edelson; Samuel C. Morris; Joan M. Daisey

    2001-03-01

    The U.S. Department of Energy (DOE) Laboratory Directors' Environmental and Occupational/Public Health Standards Steering Group (or ''SSG'') was formed in 1990. It was felt then that ''risk'' could be an organizing principle for environmental cleanup and that risk-based cleanup standards could rationalize clean up work. The environmental remediation process puts workers engaged in cleanup activities at risk from hazardous materials and from the more usual hazards associated with construction activities. In a real sense, the site remediation process involves the transfer of a hypothetical risk to the environment and the public from isolated contamination into real risks to the workers engaged in the remediation activities. Late in its existence the SSG, primarily motivated by its LANL representative, Dr. Harry Ettinger, actively investigated issues associated with worker health and safety during environmental remediation activities. This paper summarizes the insights noted by the SSG. Most continue to be pertinent today.

  11. The GC-Rich Mitochondrial and Plastid Genomes of the Green Alga Coccomyxa Give Insight into the Evolution of Organelle DNA Nucleotide Landscape

    SciTech Connect (OSTI)

    Smith, David Roy; Burki, Fabien; Yamada, Takashi; Grimwood, Jane; Grigoriev, Igor V.; Van Etten, James L.; Keeling, Patrick J.

    2011-05-13

    Most of the available mitochondrial and plastid genome sequences are biased towards adenine and thymine (AT) over guanine and cytosine (GC). Examples of GC-rich organelle DNAs are limited to a small but eclectic list of species, including certain green algae. Here, to gain insight in the evolution of organelle nucleotide landscape, we present the GC-rich mitochondrial and plastid DNAs from the trebouxiophyte green alga Coccomyxa sp. C-169. We compare these sequences with other GC-rich organelle DNAs and argue that the forces biasing them towards G and C are nonadaptive and linked to the metabolic and/or life history features of this species. The Coccomyxa organelle genomes are also used for phylogenetic analyses, which highlight the complexities in trying to resolve the interrelationships among the core chlorophyte green algae, but ultimately favour a sister relationship between the Ulvophyceae and Chlorophyceae, with the Trebouxiophyceae branching at the base of the chlorophyte crown.

  12. Systems level insights into alternate methane cycling modes in a freshwater lake via community transcriptomics, metabolomics and nano-SIMS analysis

    SciTech Connect (OSTI)

    Lidstrom, Mary E.; Chistoserdova, Ludmila; Kalyuzhnaya, Marina G.; Orphan, Victoria J.; Beck, David A.

    2014-08-07

    The research conducted as part of this project contributes significantly to the understanding of the microbes and their activities involved in methane metabolism in freshwater lake sediments and in the environment in a more global sense. Significant new insights have been gained into the identity of the species that are most active in methane oxidation. New concepts have been developed based on the new data on how these organisms metabolize methane, impacting not only environmental microbiology but also biotechnology, including biotechnology of next generation biofuels. Novel approaches have been developed for studying functional microbial communities, via holistic approaches, such as metagenomics, metatrancriptomics and metabolite analysis. As a result, a novel outlook has been obtained at how such communities operate in nature. Understanding methane-oxidizing communities in lakes and other environments is of significant benefit to the public, in terms of methane emission mitigation and in terms of potential biotechnological applications.

  13. An Insight into the Interaction Mode Between CheB and Chemoreceptor from Two Crystal Structures of CheB Methylesterase Catalytic Domain

    SciTech Connect (OSTI)

    K Cho; B Crane; S Park

    2011-12-31

    We have determined 2.2 {angstrom} resolution crystal structure of Thermotoga maritima CheB methylesterase domain to provide insight into the interaction mode between CheB and chemoreceptors. T. maritima CheB methylesterase domain has identical topology of a modified doubly-wound {alpha}/{beta} fold that was observed from the previously reported Salmonella typhimurium counterpart, but the analysis of the electrostatic potential surface near the catalytic triad indicated considerable charge distribution difference. As the CheB demethylation consensus sites of the chemoreceptors, the CheB substrate, are not uniquely conserved between T. maritima and S. typhimurium, such surfaces with differing electrostatic properties may reflect CheB regions that mediate protein-protein interaction. Via the computational docking of the two T. maritima and S. typhimurium CheB structures to the respective T. maritima and Escherichia coli chemoreceptors, we propose a CheB:chemoreceptor interaction mode.

  14. Structural, functional and immunogenic insights on Cu,Zn superoxide dismutase pathogenic virulence factors from Neisseria meningitidis and Brucella abortus

    SciTech Connect (OSTI)

    Pratt, Ashley J.; DiDonato, Michael; Shin, David S.; Cabelli, Diane E.; Bruns, Cami K.; Belzer, Carol A.; Gorringe, Andrew R.; Langford, Paul R.; Tabatabai, Louisa B.; Kroll, J. Simon; Tainer, John A.; Getzoff, Elizabeth D.

    2015-10-12

    Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen, general pathogenicity factors and therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomic details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes and suggest general targets for anti-bacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors or vaccines against these harmful pathogens.

    IMPORTANCE By

  15. Mechanistic insights of ethanol steam reforming over Ni-CeOx(111): The importance of hydroxyl groups for suppressing coke formation

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

    Liu, Zongyuan; Senanayake, Sanjaya D.; Duchon, Tomas; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolin, Vladimir; Stacchiola, Dario J.; et al

    2015-07-10

    We have studied the reaction of ethanol and water over NiCeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on NiCeO2-x(111) at varying Ce? concentrations (CeO1.82.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni? is themoreactive phase leading to both the CC and CH cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni?C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metalsupport interaction between nickel and ceria that facilitates oxygen transfer.less

  16. UNDERSTANDING SDO/AIA OBSERVATIONS OF THE 2010 JUNE 13 EUV WAVE EVENT: DIRECT INSIGHT FROM A GLOBAL THERMODYNAMIC MHD SIMULATION

    SciTech Connect (OSTI)

    Downs, Cooper; Roussev, Ilia I.; Lugaz, Noe; Van der Holst, Bart; Sokolov, Igor V.

    2012-05-10

    In this work, we present a comprehensive observation and modeling analysis of the 2010 June 13 extreme-ultraviolet (EUV) wave observed by the Atmospheric Imaging Assembly (AIA) aboard the Solar Dynamics Observatory (SDO). Due to extreme advances in cadence, resolution, and bandpass coverage in the EUV regime, the AIA instrument offers an unprecedented ability to observe the dynamics of large-scale coronal wave-like transients known as EUV waves. To provide a physical analysis and further complement observational insight, we conduct a three-dimensional, time-dependent thermodynamic MHD simulation of the eruption and associated EUV wave, and employ forward modeling of EUV observables to compare the results directly observations. We focus on two main aspects: (1) the interpretation of the stark thermodynamic signatures in the multi-filter AIA data within the propagating EUV wave front, and (2) an in-depth analysis of the simulation results and their implication with respect to EUV wave theories. Multiple aspects, including the relative phases of perturbed variables, suggest that the outer, propagating component of the EUV transient exhibits the behavior of a fast-mode wave. We also find that this component becomes decoupled from the evolving structures associated with the coronal mass ejection that are also visible, providing a clear distinction between wave and non-wave mechanisms at play.

  17. New insight for enhancing photocatalytic activity of MWCNT/TiO{sub 2} by decorating palladium nanoparticles as charge-transfer channel

    SciTech Connect (OSTI)

    Zhang, Feng-Jun; Department of Advanced Materials and Science Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 ; Oh, Won-Chun; Zhang, Kan; Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Hyojadong, Namgu, Pohang 790-784

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer A new insight for further improving photoactivity of MWCNT/TiO{sub 2} was reported. Black-Right-Pointing-Pointer The Pd as charge transfer channel trap electrons from MWCNT to TiO{sub 2} surface. Black-Right-Pointing-Pointer The Pd content can also influence photoactivity of MWCNT/TiO{sub 2} photocatalyst. Black-Right-Pointing-Pointer The approach is practically usable for other nanocarbon/semiconductor materials. -- Abstract: A surface bond-grafted multi-walled carbon nanotube (MWCNT)/TiO{sub 2} as supporter, palladium nanoparticles, approximately 3 nm in diameter, are uniformly deposited on the functional MWCNT surface in first, constructing a novel Pd-MWCNT/TiO{sub 2} photocatalyst for photocatalytic solar conversion. The characterization of photocatalysts by a series of joint techniques, including BET surface area, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), energy dispersive X-ray (EDX), Raman spectroscopy and ultraviolet/visible (UV/vis) diffuse reflectance spectra, discloses that palladium nanoparticles has a crucial role in enhancement of photocatalytic activity of MWCNT/TiO{sub 2}, that is to act as a charge transfer channel, which helps to trap electrons from MWCNT to TiO{sub 2}.

  18. Structural and biochemical insights into 2′-O-methylation at the 3′-terminal nucleotide of RNA by Hen1

    SciTech Connect (OSTI)

    Chan, Chio Mui; Zhou, Chun; Brunzelle, Joseph S.; Huang, Raven H.

    2010-01-28

    Small RNAs of {approx}20-30 nt have diverse and important biological roles in eukaryotic organisms. After being generated by Dicer or Piwi proteins, all small RNAs in plants and a subset of small RNAs in animals are further modified at their 3'-terminal nucleotides via 2'-O-methylation, carried out by the S-adenosylmethionine-dependent methyltransferase (MTase) Hen1. Methylation at the 3' terminus is vital for biological functions of these small RNAs. Here, we report four crystal structures of the MTase domain of a bacterial homolog of Hen1 from Clostridium thermocellum and Anabaena variabilis, which are enzymatically indistinguishable from the eukaryotic Hen1 in their ability to methylate small single-stranded RNAs. The structures reveal that, in addition to the core fold of the MTase domain shared by other RNA and DNA MTases, the MTase domain of Hen1 possesses a motif and a domain that are highly conserved and are unique to Hen1. The unique motif and domain are likely to be involved in RNA substrate recognition and catalysis. The structures allowed us to construct a docking model of an RNA substrate bound to the MTase domain of bacterial Hen1, which is likely similar to that of the eukaryotic counterpart. The model, supported by mutational studies, provides insight into RNA substrate specificity and catalytic mechanism of Hen1.

  19. Mechanistic Insights of Ethanol Steam Reforming over Ni–CeO x (111): The Importance of Hydroxyl Groups for Suppressing Coke Formation

    SciTech Connect (OSTI)

    Liu, Zongyuan; Duchoň, Tomáš; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolín, Vladimir; Stacchiola, Dario J.; Rodriguez, José A.; Senanayake, Sanjaya D.

    2015-07-30

    We have studied the reaction of ethanol and water over Ni–CeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on Ni–CeO2-x(111) at varying Ce³⁺ concentrations (CeO1.8–2.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni⁰ is the active phase leading to both the C–C and C–H cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni₃C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metal–support interaction between nickel and ceria that facilitates oxygen transfer.

  20. New insights on the synthesis and electronic transport in bulk polycrystalline Pr-doped SrTiO{sub 3−δ}

    SciTech Connect (OSTI)

    Dehkordi, Arash Mehdizadeh; Bhattacharya, Sriparna; Darroudi, Taghi; Alshareef, Husam N.; Tritt, Terry M.

    2015-02-07

    Recently, we have reported a significant enhancement in the electronic and thermoelectric properties of bulk polycrystalline SrTiO{sub 3} ceramics via praseodymium doping. This improvement was originated from the simultaneous enhancement in the thermoelectric power factor and reduction in thermal conductivity, which was contributed to the non-uniform distribution of Pr dopants. In order to further understand the underlying mechanism, we herein investigate the role of praseodymium doping source (Pr{sub 2}O{sub 3} versus Pr{sub 6}O{sub 11}) on the synthesis and electronic transport in Pr-doped SrTiO{sub 3} ceramics. It was observed that the high-temperature electronic transport properties are independent of the choice of praseodymium doping source for samples prepared following our synthesis strategy. Theoretical calculations were also performed in order to estimate the maximum achievable power factor and the corresponding optimal carrier concentration. The result suggests the possibility of further improvement of the power factor. This study should shed some light on the superior electronic transport in bulk polycrystalline Pr-doped SrTiO{sub 3} ceramics and provide new insight on further improvement of the thermoelectric power factor.

  1. Mechanistic Insights of Ethanol Steam Reforming over Ni–CeO x (111): The Importance of Hydroxyl Groups for Suppressing Coke Formation

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

    Liu, Zongyuan; Duchoň, Tomáš; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolín, Vladimir; Stacchiola, Dario J.; Rodriguez, José A.; et al

    2015-07-30

    We have studied the reaction of ethanol and water over Ni–CeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on Ni–CeO2-x(111) at varying Ce³⁺ concentrations (CeO1.8–2.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni⁰ is themore » active phase leading to both the C–C and C–H cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni₃C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metal–support interaction between nickel and ceria that facilitates oxygen transfer.« less

  2. Insight Homes | Open Energy Information

    Open Energy Info (EERE)

    About Partnership with NREL Partnership with NREL Yes Partnership Type Test & Evaluation Partner Partnering Center within NREL Electricity Resources & Building Systems...

  3. Insights gained from aging research

    SciTech Connect (OSTI)

    Blahnik, D.E.; Casada, D.A.; Edson, J.L.; Fineman, D.L.; Gunther, W.E.; Haynes, H.D.; Hoopingarner, K.R.; Jacobus, M.J.; Jarrell, D.B.; Kryter, R.C.; Magelby, H.L.; Murphy, G.A.; Subudhi, M.M.

    1992-03-01

    The US NRC Office of Nuclear Regulatory Research has implemented hardware-oriented engineering research programs to identify and resolve technical issues related to the aging of systems, structures, and components (SSCs) in operating nuclear power plants. This report provides a summary of those research results which have been compiled and published in NUREGS and related technical reports. The systems, components and structures that have been studied are organized by alphabetical order. The research results summary on the SSCs is followed by an assessment guide to emphasize inspection techniques which may be useful for detecting aging degradation in nuclear power plants. This report will be updated periodically to reflect new research results on these or other SSCs.

  4. Structure of an APC3–APC16 Complex: Insights into Assembly of the Anaphase-Promoting Complex/Cyclosome

    SciTech Connect (OSTI)

    Yamaguchi, Masaya; Yu, Shanshan; Qiao, Renping; Weissmann, Florian; Miller, Darcie J.; VanderLinden, Ryan; Brown, Nicholas G.; Frye, Jeremiah J.; Peters, Jan-Michael; Schulman, Brenda A.

    2015-08-21

    The anaphase-promoting complex/cyclosome (APC/C) is a massive E3 ligase that controls mitosis by catalyzing ubiquitination of key cell cycle regulatory proteins. The APC/C assembly contains two subcomplexes: the “Platform” centers around a cullin-RING-like E3 ligase catalytic core; the “Arc Lamp” is a hub that mediates transient association with regulators and ubiquitination substrates. The Arc Lamp contains the small subunits APC16, CDC26, and APC13, and tetratricopeptide repeat (TPR) proteins (APC7, APC3, APC6, and APC8) that homodimerize and stack with quasi-2-fold symmetry. Within the APC/C complex, APC3 serves as center for regulation. APC3's TPR motifs recruit substrate-binding coactivators, CDC20 and CDH1, via their C-terminal conserved Ile-Arg (IR) tail sequences. Human APC3 also binds APC16 and APC7 and contains a > 200-residue loop that is heavily phosphorylated during mitosis, although the basis for APC3 interactions and whether loop phosphorylation is required for ubiquitination are unclear. Here, we map the basis for human APC3 assembly with APC16 and APC7, report crystal structures of APC3Δloop alone and in complex with the C-terminal domain of APC16, and test roles of APC3's loop and IR tail binding surfaces in APC/C-catalyzed ubiquitination. The structures show how one APC16 binds asymmetrically to the symmetric APC3 dimer and, together with biochemistry and prior data, explain how APC16 recruits APC7 to APC3, show how APC3's C-terminal domain is rearranged in the full APC/C assembly, and visualize residues in the IR tail binding cleft important for coactivator-dependent ubiquitination. Overall, the results provide insights into assembly, regulation, and interactions of TPR proteins and the APC/C.

  5. Structures of Human Cyctochrome P450 2E1: Insights Into the Binding of Inhibitors And Both Small Molecular Weight And Fatty Acid Substrates

    SciTech Connect (OSTI)

    Porubsky, P.R.; Meneely, K.M.; Scott, E.E.

    2009-05-21

    Human microsomal cytochrome P-450 2E1 (CYP2E1) monooxygenates >70 low molecular weight xenobiotic compounds, as well as much larger endogenous fatty acid signaling molecules such as arachidonic acid. In the process, CYP2E1 can generate toxic or carcinogenic compounds, as occurs with acetaminophen overdose, nitrosamines in cigarette smoke, and reactive oxygen species from uncoupled catalysis. Thus, the diverse roles that CYP2E1 has in normal physiology, toxicity, and drug metabolism are related to its ability to metabolize diverse classes of ligands, but the structural basis for this was previously unknown. Structures of human CYP2E1 have been solved to 2.2 {angstrom} for an indazole complex and 2.6 {angstrom} for a 4-methylpyrazole complex. Both inhibitors bind to the heme iron and hydrogen bond to Thr{sup 303} within the active site. Complementing its small molecular weight substrates, the hydrophobic CYP2E1 active site is the smallest yet observed for a human cytochrome P-450. The CYP2E1 active site also has two adjacent voids: one enclosed above the I helix and the other forming a channel to the protein surface. Minor repositioning of the Phe{sup 478} aromatic ring that separates the active site and access channel would allow the carboxylate of fatty acid substrates to interact with conserved {sup 216}QXXNN{sup 220} residues in the access channel while positioning the hydrocarbon terminus in the active site, consistent with experimentally observed {omega}-1 hydroxylation of saturated fatty acids. Thus, these structures provide insights into the ability of CYP2E1 to effectively bind and metabolize both small molecule substrates and fatty acids.

  6. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from DFT Studies

    SciTech Connect (OSTI)

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; Hock, Adam S.; Redfern, Paul C.; Miller, Jeffrey T.; Curtiss, Larry A.

    2015-12-01

    Amorphous silica (SiO2) is commonly used as a support in heterogeneous catalysis. However, due to the structural disorder and temperature induced change of surface morphology, the structures of silica supported metal catalysts are difficult to determine. Most studies are primarily focused on understanding the interactions of different types of surface hydroxyl groups with metal ions. In comparison, the effect of siloxane ring size on the structure of silica supported metal catalysts and how it affects catalytic activity is poorly understood. Here, we have used density functional theory calculations to understand the effect of siloxane ring strain on structure and activity of different monomeric Lewis acid metal sites on silica. In particular, we have found that large siloxane rings favor strong dative bonding interaction between metal ion and surface hydroxyls, leading to the formation of high-coordinate metal sites. In comparison, metal-silanol interaction is weak in small siloxane rings, resulting in low-coordinate metal sites. The physical origin of this size dependence is associated with siloxane ring strain, and, a correlation between metal-silanol interaction energy and ring strain energy has been observed. In addition to ring strain, the strength of the metal-silanol interaction also depends on the positive charge density of the cations. In fact, a correlation also exists between metal-silanol interaction energy and charge density of several first-row transition and post-transition metals. The theoretical results are compared with the EXAFS data of monomeric Zn(II) and Ga(III) ions grafted on silica. The molecular level insights of how metal ion coordination on silica depends on siloxane ring strain and cation charge density will be useful in the synthesis of new catalysts.

  7. Structural insight and flexible features of NS5 proteins from all four serotypes of Dengue virus in solution

    SciTech Connect (OSTI)

    Saw, Wuan Geok; Tria, Giancarlo; Grüber, Ardina; Subramanian Manimekalai, Malathy Sony; Zhao, Yongqian; Chandramohan, Arun; Srinivasan Anand, Ganesh; Matsui, Tsutomu; Weiss, Thomas M.; Vasudevan, Subhash G.; Grüber, Gerhard

    2015-10-31

    Infection by the four serotypes ofDengue virus(DENV-1 to DENV-4) causes an important arthropod-borne viral disease in humans. The multifunctional DENV nonstructural protein 5 (NS5) is essential for capping and replication of the viral RNA and harbours a methyltransferase (MTase) domain and an RNA-dependent RNA polymerase (RdRp) domain. In this study, insights into the overall structure and flexibility of the entire NS5 of all fourDengue virusserotypes in solution are presented for the first time. The solution models derived revealed an arrangement of the full-length NS5 (NS5FL) proteins with the MTase domain positioned at the top of the RdRP domain. The DENV-1 to DENV-4 NS5 forms are elongated and flexible in solution, with DENV-4 NS5 being more compact relative to NS5 from DENV-1, DENV-2 and DENV-3. Solution studies of the individual MTase and RdRp domains show the compactness of the RdRp domain as well as the contribution of the MTase domain and the ten-residue linker region to the flexibility of the entire NS5. Swapping the ten-residue linker between DENV-4 NS5FL and DENV-3 NS5FL demonstrated its importance in MTase–RdRp communication and in concerted interaction with viral and host proteins, as probed by amide hydrogen/deuterium mass spectrometry. Conformational alterations owing to RNA binding are presented.

  8. Insights into Higher-Order Organization of the Cellulosome Revealed by a Dissect-and build Approach: Crystal Structure of Interacting Clostridium thermocellum Multimodular components

    SciTech Connect (OSTI)

    J Adams; M Currie; S Ali; E Bayer; Z Jia; S Smith

    2011-12-31

    Cellulosomes are large, multienzyme, plant cell wall-degrading protein complexes found affixed to the surface of a variety of anaerobic microbes. The core of the cellulosome is a noncatalytic scaffoldin protein, which contains several type-I cohesin modules that bind type-I dockerin-containing enzymatic subunits, a cellulose-binding module, an X module, and a type-II dockerin that interacts with type-II cohesin-containing cell surface proteins. The unique arrangement of the enzymatic subunits in the cellulosome complex, made possible by the scaffoldin subunit, promotes enhanced substrate degradation relative to the enzymes free in solution. Despite representative high-resolution structures of all of the individual modules of the cellulosome, this mechanism of enzymatic synergy remains poorly understood. Consequently, a model of the entire cellulosome and a detailed picture of intermodular contacts will provide more detailed insight into cellulosome activity. Toward this goal, we have solved the structure of a multimodular heterodimeric complex from Clostridium thermocellum composed of the type-II cohesin module of the cell surface protein SdbA bound to a trimodular C-terminal fragment of the scaffoldin subunit CipA to a resolution of 1.95 {angstrom}. The linker that connects the ninth type-I cohesin module and the X module has elevated temperature factors, reflecting an inherent flexibility within this region. Interestingly, a novel dimer interface was observed between CipA and a second, symmetry-related CipA molecule within the crystal structure, mediated by contacts between a type-I cohesin and an X module of a symmetry mate, resulting in two intertwined scaffoldins. Sedimentation velocity experiments confirmed that dimerization also occurs in solution. These observations support the intriguing possibility that individual cellulosomes can associate with one another via inter-scaffoldin interactions, which may play a role in the mechanism of action of the complex.

  9. Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O

    SciTech Connect (OSTI)

    Zhao, Yafan; Yang, Yong; Mims, Charles A.; Peden, Charles HF; Li, Jun; Mei, Donghai

    2011-05-31

    Methanol synthesis from CO2 hydrogenation on supported Cu catalysts is of considerable importance in the chemical and energy industries. Although extensive experimental and theoretical efforts have been carried out in the past decades, the most fundamental questions such as the reaction mechanisms and the key reaction intermediates are still in debate. In the present work, a comprehensive reaction network for CO2 hydrogenation to methanol on Cu(111) was studied using periodic density functional theory (DFT) calculations. All of the elementary reaction steps in the reaction network were identified in an unbiased way with the dimer method. Our calculation results show that methanol synthesis from direct hydrogenation of formate on Cu(111) is not feasible due to the high activation barriers for some of the elementary steps. Instead, we find that CO2 hydrogenation to hydrocarboxyl (trans-COOH) is kinetically more favorable than formate in the presence of H2O via a unique proton transfer mechanism. The trans-COOH is then converted into hydroxymethylidyne (COH) via dihydroxycarbene (COHOH) intermediates, followed by three consecutive hydrogenation steps to form hydroxymethylene (HCOH), hydroxymethyl (H2COH), and methanol. This is consistent with recent experimental observations [1], which indicate that direct hydrogenation of formate will not produce methanol under dry hydrogen conditions. Thus, both experiment and computational modeling clearly demonstrate the important role of trace amounts of water in methanol synthesis from CO2 hydrogenation on Cu catalysts. The proposed methanol synthesis route on Cu(111) not only provides new insights into methanol synthesis chemistry, but also demonstrates again that spectroscopically observed surface species are often not critical reaction intermediates but rather spectator species. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  10. Transcriptome analysis of the human T lymphocyte cell line Jurkat and human peripheral blood mononuclear cells exposed to deoxynivalenol (DON): New mechanistic insights

    SciTech Connect (OSTI)

    Katika, Madhumohan R.; Department of Health Risk Analysis and Toxicology, Maastricht University; Netherlands Toxicogenomics Centre ; Hendriksen, Peter J.M.; Netherlands Toxicogenomics Centre ; Shao, Jia; Department of Health Risk Analysis and Toxicology, Maastricht University; Netherlands Toxicogenomics Centre ; Loveren, Henk van; National Institute for Public Health and the Environment , Bilthoven; Netherlands Toxicogenomics Centre ; Peijnenburg, Ad; Netherlands Toxicogenomics Centre

    2012-10-01

    Deoxynivalenol (DON) or vomitoxin is a commonly encountered type-B trichothecene mycotoxin, produced by Fusarium species predominantly found in cereals and grains. DON is known to exert toxic effects on the gastrointestinal, reproductive and neuroendocrine systems, and particularly on the immune system. Depending on dose and exposure time, it can either stimulate or suppress immune function. The main objective of this study was to obtain a deeper insight into DON-induced effects on lymphoid cells. For this, we exposed the human T-lymphocyte cell line Jurkat and human peripheral blood mononuclear cells (PBMCs) to various concentrations of DON for various times and examined gene expression changes by DNA microarray analysis. Jurkat cells were exposed to 0.25 and 0.5 μM DON for 3, 6 and 24 h. Biological interpretation of the microarray data indicated that DON affects various processes in these cells: It upregulates genes involved in ribosome structure and function, RNA/protein synthesis and processing, endoplasmic reticulum (ER) stress, calcium-mediated signaling, mitochondrial function, oxidative stress, the NFAT and NF-κB/TNF-α pathways, T cell activation and apoptosis. The effects of DON on the expression of genes involved in ER stress, NFAT activation and apoptosis were confirmed by qRT-PCR. Other biochemical experiments confirmed that DON activates calcium-dependent proteins such as calcineurin and M-calpain that are known to be involved in T cell activation and apoptosis. Induction of T cell activation was also confirmed by demonstrating that DON activates NFATC1 and induces its translocation from the cytoplasm to the nucleus. For the gene expression profiling of PBMCs, cells were exposed to 2 and 4 μM DON for 6 and 24 h. Comparison of the Jurkat microarray data with those obtained with PBMCs showed that most of the processes affected by DON in the Jurkat cell line were also affected in the PBMCs. -- Highlights: ► The human T cell line Jurkat and human

  11. Thermodynamical and structural insights of orange II adsorption by Mg{sub R}AlNO{sub 3} layered double hydroxides

    SciTech Connect (OSTI)

    Mustapha Bouhent, Mohamed; Derriche, Zoubir; Denoyel, Renaud; Prevot, Vanessa; Forano, Claude

    2011-05-15

    [Mg{sub 1-x} Al{sub x}(OH){sub 2}][(NO{sub 3}){sub x}, nH{sub 2}O] Layered Double Hydroxide (LDH) sorbents with variable Mg/Al molar (R=(1-x)/x) ratios were investigated for adsorption of azo dye, orange II (OII) at various pH and temperature conditions. Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. Adsorption isotherms have been fitted using the Langmuir model and free energy of adsorption ({Delta}G{sup o}), enthalpy ({Delta}H{sup o}) and entropy ({Delta}S{sup o}) were calculated. The experimental values for {Delta}G{sup o} in temperature range between 10 and 40 {sup o}C were found to be negative indicating that a spontaneous process occurred. Positive calculated enthalpy values, characteristic of an endothermic process were found. Characterization of solids (PXRD, FTIR, UV-vis, TGA/DTA, adsorption isotherm BET analysis, SEM and Zetametry) before and after adsorption showed that adsorption proceeds in two steps. First, adsorption occurs at the LDH surface, followed by intercalation via anion exchange. -- Graphical Abstract: Structural and thermodynamical insight of adsorption/Intercalation of OII in Mg{sub R}Al LDH Display Omitted Highlights: {yields} The nitrate containing hydrotalcite-like compounds (Mg{sub R}AlNO{sub 3} LDH) were prepared by the coprecipitation method. {yields} Adsorption of anionic orange dye(OII) is studied on LDHs at different temperatures. {yields} The adsorption process is well described by the Langmuir isotherm model. {yields} Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. {yields} Adsorption process does not occur on the surface of the LDH only but an intercalation process is also occurring concomitantly according to the thermodynamical values.

  12. Human KZNF Gene Catalog - A comprehensive catalog of human KRAB-associated zinc finger genes: insights into the evolutionary history of a large family of transcriptional repressors

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Huntley, S; Baggott, D. M.; Hamilton, A. T.; Tran-Gyamfi, M.; Yang, S.; Kim, J.; Gordon, L.; Branscomb, E.; Stubbs, L.

    Kruppel-type zinc finger (ZNF) motifs are prevalent components of transcription factor proteins in all eukaryotes. KRAB-ZNF proteins, in which a potent repressor domain is attached to a tandem array of DNA-binding zinc-finger motifs, are specific to tetrapod vertebrates and represent the largest class of ZNF proteins in mammals. To define the full repertoire of human KRAB-ZNF proteins, we searched the genome sequence for key motifs and then constructed and manually curated gene models incorporating those sequences. The resulting gene catalog contains 423 KRAB-ZNF protein-coding loci, yielding alternative transcripts that altogether predict at least 742 structurally distinct proteins. Active rounds of segmental duplication, involving single genes or larger regions and including both tandem and distributed duplication events, have driven the expansion of this mammalian gene family. Comparisons between the human genes and ZNF loci mined from the draft mouse, dog, and chimpanzee genomes not only identified 103 KRAB-ZNF genes that are conserved in mammals but also highlighted a substantial level of lineage-specific change; at least 136 KRAB-ZNF coding genes are primate specific, including many recent duplicates. KRAB-ZNF genes are widely expressed and clustered genes are typically not coregulated, indicating that paralogs have evolved to fill roles in many different biological processes. To facilitate further study, we have developed a Web-based public resource with access to gene models, sequences, and other data, including visualization tools to provide genomic context and interaction with other public data sets. [This abstract was copied from: S Huntley, DM Baggott, AT Hamilton, M Tran-Gyamfi, S Yang, J Kim, L Gordon, E Branscomb, and L Stubbs. 2006. A comprehensive catalog of human KRAB-associated zinc finger genes: insights into the evolutionary history of a large family of transcriptional repressors, Genome Research 16(5):669 - 677] The website provides the

  13. Insights into Methyltransferase Specificity and Bioactivity of...

    Office of Scientific and Technical Information (OSTI)

    OSTI Identifier: 1182773 Resource Type: Journal Article Resource Relation: Journal Name: ACS Chem. Biol.; Journal Volume: 10; Journal Issue: (5) ; 05, 2015 Research Org: Advanced ...

  14. Insight in the multilevel regulation of NER

    SciTech Connect (OSTI)

    Dijk, Madelon; Typas, Dimitris; Mullenders, Leon; Pines, Alex

    2014-11-15

    Nucleotide excision repair (NER) is a key component of the DNA damage response (DDR) and it is essential to safeguard genome integrity against genotoxic insults. The regulation of NER is primarily mediated by protein post-translational modifications (PTMs). The NER machinery removes a wide spectrum of DNA helix distorting lesions, including those induced by solar radiation, through two sub-pathways: global genome nucleotide excision repair (GG-NER) and transcription coupled nucleotide excision repair (TC-NER). Severe clinical consequences associated with inherited NER defects, including premature ageing, neurodegeneration and extreme cancer-susceptibility, underscore the biological relevance of NER. In the last two decades most of the core NER machinery has been elaborately described, shifting attention to molecular mechanisms that either facilitate NER in the context of chromatin or promote the timely and accurate interplay between NER factors and various post-translational modifications. In this review, we summarize and discuss the latest findings in NER. In particular, we focus on emerging factors and novel molecular mechanisms by which NER is regulated.

  15. Insights into Spring 2008 Gasoline Prices

    Reports and Publications (EIA)

    2008-01-01

    Gasoline prices rose rapidly in spring 2007 due a variety of factors, including refinery outages and lower than expected imports. This report explores those factors and looks at the implications for 2008.

  16. Footprinting Technique Gives ALS Users New Insights

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

    detected," says Ralston. During XFP, the x-rays traveling through a solution generate hydroxyl radicals, which then modify the amino acids in the protein that are solvent...

  17. New Insights into the EMC Effect

    SciTech Connect (OSTI)

    Douglas Higinbotham

    2012-08-17

    Deep-inelastic scattering cross section ratios plotted as a function of the Bjorken scaling variable, xB, show an unexpected structure indicating that partonic structure in nuclei is different than in free nucleons. This phenomenon is commonly referred to as the EMC effect. Recent Jefferson Lab experimental data showed that the slope of the EMC effect in the 0.3 < xB > 0.7 region scales as the local nuclear density rather than the average nuclear density. This result lead to the comparison of xB>1 short-range correlation plateaus, also a local density effect, to the magnitude of the EMC effect slopes and a clear linear relation was found. In this talk, I will discuss the EMC effect and the short-range correlation plateaus and what this phenomenological relationship between the two implies.

  18. Applied Solutions Webinar: Insights Into District Energy

    Broader source: Energy.gov [DOE]

    Local governments and their communities that inhabit dense locations can take advantage of district heating and/or cooling systems as a way to increase energy efficiency and reliability while...

  19. Footprinting Technique Gives ALS Users New Insights

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

    a more real-life representation of the protein. "XFP is really useful for looking at a protein changing in solution as a function of pH or salt concentration, for instance, or...

  20. Footprinting Technique Gives ALS Users New Insights

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

    31/2015 Next Release Date: 08/31/2015

    21/2016 Next Release Date: 08/31/2016

    Foothill Transit Battery Electric Bus Demonstration Results Leslie Eudy, Robert Prohaska, Kenneth Kelly, and Matthew Post National Renewable Energy Laboratory Technical Report NREL/TP-5400-65274 January 2016 NREL is a national laboratory of the U.S. Department of Energy Office of Energy Efficiency & Renewable Energy Operated by the Alliance for Sustainable Energy, LLC This report is available at no cost

  1. Insights into accelerated aging of SSL luminaires

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

    Davis, J. Lynn; Lamvik, Michael; Bittle, James; Shepherd, Sarah; Yaga, Robert; Baldasaro, Nick; Solano, Eric; Bobashev, Georgiy

    2013-09-30

    Although solid-state lighting (SSL) products are often intended to have product lifetimes of 15 years or more, the rapid change in technology has created a need for accelerated life tests (ALTs) that can be performed in the span of several months. A critical element of interpreting results from any systems-level ALT is understanding of the impact of the test environment on each component. Because of its ubiquity in electronics, the use of temperature-humidity environments as potential ALTs for SSL luminaires was investigated. Results from testing of populations of three commercial 6” downlights in environments of 85oC and 85% relative humiditymore » (RH) and 75oC and 75% RH are reported. These test environments were found to accelerate lumen depreciation of the entire luminaire optical system, including LEDs, lenses, and reflectors. The effects of aging were found to depend strongly on both the optical materials that were used and the design of the luminaire; this shows that the lumen maintenance behavior of SSL luminaires must be addressed at the optical systems level. Temperature-Humidity ALTs can be a useful test in understand lumainaire depreciation provided that proper consideration is given to the different aging rates of various materials. Since the impact of the temperature-humidity environment varies among components of the optical system, uniform aging of all system components in a single test is difficult to achieve.« less

  2. Insights into accelerated aging of SSL luminaires

    SciTech Connect (OSTI)

    Davis, J. Lynn; Lamvik, Michael; Bittle, James; Shepherd, Sarah; Yaga, Robert; Baldasaro, Nick; Solano, Eric; Bobashev, Georgiy

    2013-09-30

    Although solid-state lighting (SSL) products are often intended to have product lifetimes of 15 years or more, the rapid change in technology has created a need for accelerated life tests (ALTs) that can be performed in the span of several months. A critical element of interpreting results from any systems-level ALT is understanding of the impact of the test environment on each component. Because of its ubiquity in electronics, the use of temperature-humidity environments as potential ALTs for SSL luminaires was investigated. Results from testing of populations of three commercial 6 downlights in environments of 85oC and 85% relative humidity (RH) and 75oC and 75% RH are reported. These test environments were found to accelerate lumen depreciation of the entire luminaire optical system, including LEDs, lenses, and reflectors. The effects of aging were found to depend strongly on both the optical materials that were used and the design of the luminaire; this shows that the lumen maintenance behavior of SSL luminaires must be addressed at the optical systems level. Temperature-Humidity ALTs can be a useful test in understand lumainaire depreciation provided that proper consideration is given to the different aging rates of various materials. Since the impact of the temperature-humidity environment varies among components of the optical system, uniform aging of all system components in a single test is difficult to achieve.

  3. Crystal Structures of Phosphite Dehydrogenase Provide Insights...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: ENGLISH Subject: 59 BASIC BIOLOGICAL SCIENCES; 60 APPLIED LIFE SCIENCES; CATALYSTS; CRYSTAL STRUCTURE; ENZYMES; NICOTINAMIDE; ...

  4. Sandia National Laboratories: Global Insight, Inc. / Department...

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

    combining DRI (formerly Data Resources, Inc.) and WEFA (formerly Wharton Econometric Forecasting Associates). Due to copyrightdistribution laws being derived from a proprietary...

  5. DOE Research and Development Accomplishments Interesting Insights

    Office of Scientific and Technical Information (OSTI)

    Medicine on the Move nuclear medicine, including radiation and cancer therapy Cancer Therapy what drives muscle and nerve activity MacKinnon water channels Agre ...

  6. Footprinting Technique Gives ALS Users New Insights

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

    left: Research Scientist Sayan Gupta, Beamline 5.3.1 Scientist Rich Celestre, and BCSB Head Corie Ralston. XFP, a powerful technique for the study of macromolecular structures...

  7. NREL: Technology Deployment - DGIC Interconnection Insights

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

    Utility Owned Roof Top Solar March 2016 by Kristen Ardani, National Renewable Energy ... July 2015 by Travis Lowder It is no secret to those in the PV project development business ...

  8. Footprinting Technique Gives ALS Users New Insights

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

    formation. The ALS XFP experts at Beamline 5.3.1. From left: Research Scientist Sayan Gupta, Beamline 5.3.1 Scientist Rich Celestre, and BCSB Head Corie Ralston. XFP, a powerful...

  9. China's coal market: is peak demand insight?

    U.S. Energy Information Administration (EIA) Indexed Site

    a slight recovery by 2020. * Coal-fired generation will continue to be squeezed by non-fossil generation resources. * Renewable, nuclear, and gas plant additions will remain ...

  10. Renewable Electricity: Insights for the Coming Decade

    SciTech Connect (OSTI)

    Stark, C.; Pless, J.; Logan, J.; Zhou, E.; Arent, D. J.

    2015-02-01

    A sophisticated set of renewable electricity (RE) generation technologies is now commercially available. Globally, RE captured approximately half of all capacity additions since 2011. The cost of RE is already competitive with fossil fuels in some areas around the world, and prices are anticipated to continue to decline over the next decade. RE options, led by wind and solar, are part of a suite of technologies and business solutions that are transforming electricity sectors around the world. Renewable deployment is expected to continue due to: increasingly competitive economics; favorable environmental characteristics such as low water use, and minimal local air pollution and greenhouse gas (GHG) emissions; complementary risk profiles when paired with natural gas generators; strong support from stakeholders. Despite this positive outlook for renewables, the collapse in global oil prices since mid-2014 and continued growth in natural gas supply in the United States--due to the development of low-cost shale gas--raise questions about the potential impacts of fossil fuel prices on RE. Today, oil plays a very minor role in the electricity sectors of most countries, so direct impacts on RE are likely to be minimal (except where natural gas prices are indexed on oil). Natural gas and RE generating options appear to be more serious competitors than oil and renewables. Low gas prices raise the hurdle for RE to be cost competitive. Additionally, although RE emits far less GHG than natural gas, both natural gas and RE offer the benefits of reducing carbon relative to coal and oil (see Section 4.1 for more detail on the GHG intensity of electricity technologies). However, many investors and decision makers are becoming aware of the complementary benefits of pairing natural gas and renewables to minimize risk of unstable fuel prices and maintain the reliability of electricity to the grid.

  11. Luminescence of Ce 3+ -Doped MB2Si2O8 (M = Sr, Ba): A Deeper Insight into the Effects of Electronic Structure and Stokes Shift

    SciTech Connect (OSTI)

    Peng, Qi; Liu, Chunmeng; Hou, Dejian; Zhou, Weijie; Ma, Chong-Geng; Liu, Guokui; Brik, Mikhail G.; Tao, Ye; Liang, Hongbin

    2015-12-18

    A series of Sr 1 -2x CexNaxB2Si2O8 and Ba 1-2x CexKxB2Si2O8 (x = 0.005, 0.01, 0.02, 0.04, 0.06, 0.08) samples were synthesized by a high-temperature solid-state reaction. The low temperature excitation, emission, and fluorescence decay spectra together demonstrated that all spectral bands arise from the Ce 3+ ions located at only one kind of lattice site. The first-principles calculations of the structural and electronic properties of pure and Ce 3+2Si2O8 (M = Sr, Ba) were performed, and the obtained results were used for understanding the structural changes after doping and identification of the observed position of the host absorption bands. The measured 4f-5d excitation and emission spectra of Ce3+ ions doped in MB2Si2O8 were analyzed and simulated in the framework of the crystal-field (CF) theory. The electron-phonon coupling effect generally ignored in most studies published so far was also taken into account by applying the configurational coordinate model. The validity of such a combined insight into the 5d CF energy level positions and the Stokes shift has been confirmed by analyzing the dependence of the Ce 3+

  12. New Insights into Oxygen's Role in Lithium Battery Capacity

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

    Department of Energy Infographic and Projects to Keep Your Energy Bills Out of Hot Water New Infographic and Projects to Keep Your Energy Bills Out of Hot Water April 19, 2013 - 3:21pm Addthis New Energy Saver 101 infographic lays out the different types of water heaters on the market and will help you figure out how to select the best model for your home. Download a high-resolution version of the <a href="/node/612506">infographic</a>. | Infographic by Sarah Gerrity.

  13. Insights into Autoregulation of Notch3 from Structural and Functional...

    Office of Scientific and Technical Information (OSTI)

    Rajiv ; Fryer, Christy ; Blacklow, Stephen C. 1 ; Novartis) 2 ; Maastricht) 2 ; Harvard-Med) 2 ; BWH) 2 + Show Author Affiliations (DFCI) ( Publication Date: 2015-07-01 ...

  14. High-Pressure MOF Research Yields Structural Insights

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

    the field of crystal engineering and stand to potentially revolutionize the field of solid-state chemistry. The narrow definition of these materials is still under debate;...

  15. Radiation tolerance of nanocrystalline ceramics: Insights from yttria stabilized zirconia

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

    Dey, Sanchita; Drazin, John W.; Wang, Yongqiang; Valdez, James A.; Holesinger, Terry G.; Uberuaga, Blas P.; Castro, Ricardo H. R.

    2015-01-13

    Materials for applications in hostile environments, such as nuclear reactors or radioactive waste immobilization, require extremely high resistance to radiation damage, such as resistance to amorphization or volume swelling. Nanocrystalline materials have been reported to present exceptionally high radiation-tolerance to amorphization. In principle, grain boundaries that are prevalent in nanomaterials could act as sinks for point-defects, enhancing defect recombination. In this paper we present evidence for this mechanism in nanograined Yttria Stabilized Zirconia (YSZ), associated with the observation that the concentration of defects after irradiation using heavy ions (Kr⁺, 400 keV) is inversely proportional to the grain size. HAADF imagesmore » suggest the short migration distances in nanograined YSZ allow radiation induced interstitials to reach the grain boundaries on the irradiation time scale, leaving behind only vacancy clusters distributed within the grain. Because of the relatively low temperature of the irradiations and the fact that interstitials diffuse thermally more slowly than vacancies, this result indicates that the interstitials must reach the boundaries directly in the collision cascade, consistent with previous simulation results. Concomitant radiation-induced grain growth was observed which, as a consequence of the non-uniform implantation, caused cracking of the nano-samples induced by local stresses at the irradiated/non-irradiated interfaces.« less

  16. Hewlett Packard Labs Gains Insights with Innovative ALS Research...

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

    Suhas Kumar. "Using STXM (scanning transmission x-ray microscopy) techniques at the ... mechanisms for memristor operation and aging," explained Williams. "This enhanced ...

  17. New Insight into the Pygmy Dipole Resonance in Stable Nuclei

    SciTech Connect (OSTI)

    Neumann-Cosel, P. von

    2008-11-11

    Two examples of recent work on the structure of low-energy electric dipole modes are presented. The first part discusses the systematics of the pygmy dipole resonance (PDR) in stable tin isotopes deduced from high-resolution ({gamma},{gamma}') experiments. These help to distinguish between microscopic QRPA calculations based on either a relativistic or a nonrelativistic mean-field description, predicting significantly different properties of the PDR. The second part presents attempts to unravel the structure of dipoles modes at energies below the giant dipole resonance (GDR) in {sup 208}Pb with a high-resolution measurement of the (p-vector,p-vector') reaction under 0 deg.

  18. Course Title: Unconscious Bias: Insights For Inclusive Management [1]

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

    Course Title: Addressing Unconscious Bias in the EEO/HR/Training Process This 1- or 2-day training course explores Unconscious Bias & how it undermines impartiality, neutrality, & objectivity Agenda & Goals for the Session Unconscious Bias - where it comes from, how it manifests itself, and why its impact is so powerful "Best practices" for awareness, confronting, and overcoming unconscious bias Impact of unconscious bias, micro-inequities, & other forms of non-

  19. Supercomputing Model Provides Insights from Higher Wind and Solar

    Energy Savers [EERE]

    About Us » Jobs & Internships » Summer Programs Summer Programs Minority Educational Institution Summer Partnership Program The DOE Minority Educational Institutions Student Partnership Program provides talented college students attending minority institutions who are pursuing academic degrees in the areas of science and technology opportunities to further develop skills and expand their knowledge base through work experiences relative to their academic studies. For more information on how

  20. Scientists gain insight into origin of tungsten ditelluride's...

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

    Jared Sagoff at (630) 252-5549 or media@anl.gov. Connect Find an Argonne expert by subject. Follow Argonne on Twitter, Facebook, Google+ and LinkedIn. For inquiries on...

  1. Closer look at microorganism provides insight on carbon cycling...

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

    Brian Grabowski at media@anl.gov or (630) 252-1232. Connect Find an Argonne expert by subject. Follow Argonne on Twitter, Facebook, Google+ and LinkedIn. For inquiries on...

  2. High-Pressure MOF Research Yields Structural Insights

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

    of research. As research has identified potential industrial viability for these materials, there has risen a need to better understand their mechanical and physical...

  3. High-Pressure MOF Research Yields Structural Insights

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

    understanding of the applicability of these materials, and thus the use of single-crystal x-ray diffraction is invaluable in this field of research. As research has identified...

  4. New insight on global QCD fits using Regge theory

    SciTech Connect (OSTI)

    Soyez, G.

    2005-06-14

    In global QCD fits, one has to choose an initial parton distribution at Q{sup 2} = Q{sub 0}{sup 2}. I shall argue that the initial condition chosen in usual standard sets is inconsistent with analytic S-matrix theory. I shall show how one can combine these two approaches, leading to a Regge-compatible next-to-leading order global QCD fit. This allows one to extend the parametrisation in the low-Q2 region. Finally, I shall discuss how it it possible to use the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) equation to obtain information on Regge models at high Q2.

  5. Physics of Reliability: Evaluating Design Insights for Component...

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

    a physics- and chemistry-based approach to identifying failure modes for solar products. ... We propose to use novel physics- and chemistry-based modeling techniques to predict the ...

  6. Structural Insights into FeMo Cofactor Biosynthesis

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

    a catalytic component and a specific reductase, which, in the standard system, are referred to as the MoFe protein and the Fe protein. At the active site of the...

  7. Microscopic insight into the origin of enhanced glass-forming...

    Office of Scientific and Technical Information (OSTI)

    OSTI Identifier: 22482163 Resource Type: Journal Article Resource Relation: Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 13; Other Information: (c) ...

  8. New Whole-House Solutions Case Study: Insight Homes, Seaford...

    Energy Savers [EERE]

    Finally, integrated bathroom exhaust fans are timer-operated to satisfy ASHRAE 62.2 ... exhaust fans with run time to satisfy ASHRAE 62.2 * Kitchen and bath fans vented to ...

  9. Mechanistic Insights into the Structure-Dependent Selectivity...

    Office of Scientific and Technical Information (OSTI)

    On the basis of the size-dependent site distribution rule, we correlate the site distributions as a function of the Pt particle size. Our microkinetic results indicate the critical ...

  10. Voices of Experience: Insights on Smart Grid Customer Engagement...

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

    for dynamic pricing programs, demand response programs, distribution automation (e.g.; outage communication), and other technology such as home area network (HAN) devices. Voices...

  11. Oak Ridge Centers for Manufacturing Technology ? Insights from...

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

    with Dave Beck from Y-12, as well as Co-Director of the Oak Ridge Centers for Manufacturing Technology (ORMCT), was Jack Cook of Oak Ridge National Laboratory"s (ORNL"s)...

  12. New imaging technique provides improved insight into controlling...

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

    Read the abstract: http:iopscience.iop.org0741-3335559095006 Contact Info PPPL Office of Communications Email: PPPLOOC@pppl.gov Phone: 609-243-2755 Download Select and View ...

  13. Chapter 7: New Insights into Microbial Strategies for Biomass...

    Office of Scientific and Technical Information (OSTI)

    Conversion of Biomass to Advanced Biofuels Publisher: Amsterdam, Netherlands: ... PHYSICAL, AND ANAYLYTICAL CHEMISTRY biofuels; biomass; cellulases; natural paradigms; ...

  14. Voices of Experience: Insights on Smart Grid Customer Engagement...

    Office of Environmental Management (EM)

    for dynamic pricing programs, demand response programs, distribution automation (e.g.; outage communication), and other technology such as home area network (HAN) devices. ...

  15. Insight into Alzheimer's, cancer, anemia gleaned from ribosome...

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

    and (B) computer-generated atomic-resolution model ... Color bar indicates the amount of motion during rolling. ... for modeling the structure and dynamic aspects of ...

  16. Insight from Fukushima Daiichi Unit 3 Investigations using MELCOR

    SciTech Connect (OSTI)

    Robb, Kevin R.; Francis, Matthew W.; Ott, Larry J.

    2014-01-01

    During the emergency response period of the accidents that took place at Fukushima Daiichi in March of 2011, researchers at Oak Ridge National Laboratory (ORNL) conducted a number of studies using the MELCOR code to help understand what was occurring and what had occurred. During the post-accident period, the Department of Energy (DOE) and the US Nuclear Regulatory Commission (NRC) jointly sponsored a study of the Fukushima Daiichi accident with collaboration among Oak Ridge, Sandia, and Idaho national laboratories. The purpose of the study was to compile relevant data, reconstruct the accident progression using computer codes, assess the codes predictive capabilities, and identify future data needs. The current paper summarizes some of the early MELCOR simulations and analyses conducted at ORNL of the Fukushima Daiichi Unit 3 accident. Extended analysis and discussion of the Unit 3 accident is also presented taking into account new knowledge and modeling refinements made since the joint DOE/NRC study.

  17. Impact of Radiation Biology on Fundamental Insights in Biology

    DOE R&D Accomplishments [OSTI]

    Setlow, Richard B.

    1982-07-27

    Research supported by OHER [Office of Health and Environmental Research] and its predecessors has as one of its major goals an understanding of the effects of radiation at low doses and dose rates on biological systems, so as to predict their effects on humans. It is not possible to measure such effects directly. They must be predicted from basic knowledge on how radiation affects cellular components such as DNA and membranes and how cells react to such changes. What is the probability of radiation producing human mutations and what are the probabilities of radiation producing cancer? The end results of such studies are radiation exposure standards for workers and for the general population. An extension of these goals is setting standards for exposure to chemicals involved in various energy technologies. This latter problem is much more difficult because chemical dosimetry is a primitive state compared to radiation dosimetry.

  18. Fort Yukon Gains Heat and Insight with Biomass Project

    Broader source: Energy.gov [DOE]

    In 2005, residents of the Native Village of Fort Yukon were seeking a better, less costly way to heat the village’s common buildings and shared water system. At that time, leaders of the 600-person community eight miles north of the Arctic Circle began researching more efficient fuel options than diesel or fuel oil for their village, which is accessible by boat during the summer but only via snowmobiles and airplanes in the winter.

  19. Molecular Theory of Detonation Initiation: Insight from First...

    Office of Scientific and Technical Information (OSTI)

    ... Figure 4. The structure of (a) an HMX molecule; (b) an HMX ideal crystal; and (c) a model ... to the 3-phase) was attributed to a growing number of voids during the phase ...

  20. High-Pressure MOF Research Yields Structural Insights

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

    of crystal engineering and stand to potentially revolutionize the field of solid-state chemistry. The narrow definition of these materials is still under debate; however, the...

  1. Insights into bilaterian evolution from three spiralian genomes

    SciTech Connect (OSTI)

    Simakov, Oleg; Marletaz, Ferdinand; Cho, Sung-Jin; Edsinger-Gonzales, Eric; Havlak, Paul; Hellsten, Uffe; Kuo, Dian-Han; Larsson, Tomas; Lv, Jie; Arendt, Detlev; Savage, Robert; Osoegawa, Kazutoyo; de Jong, Pieter; Grimwood, Jane; Chapman, Jarrod A.; Shapiro, Harris; Otillar, Robert P.; Terry, Astrid Y.; Boore, Jeffrey L.; Grigoriev, Igor V.; Lindberg, David R.; Seaver, Elaine C.; Weisblat, David A.; Putnam, Nicholas H.; Rokhsar, Daniel S.; Aerts, Andrea

    2012-01-07

    Current genomic perspectives on animal diversity neglect two prominent phyla, the molluscs and annelids, that together account for nearly one-third of known marine species and are important both ecologically and as experimental systems in classical embryology1, 2, 3. Here we describe the draft genomes of the owl limpet (Lottia gigantea), a marine polychaete (Capitella teleta) and a freshwater leech (Helobdella robusta), and compare them with other animal genomes to investigate the origin and diversification of bilaterians from a genomic perspective. We find that the genome organization, gene structure and functional content of these species are more similar to those of some invertebrate deuterostome genomes (for example, amphioxus and sea urchin) than those of other protostomes that have been sequenced to date (flies, nematodes and flatworms). The conservation of these genomic features enables us to expand the inventory of genes present in the last common bilaterian ancestor, establish the tripartite diversification of bilaterians using multiple genomic characteristics and identify ancient conserved long- and short-range genetic linkages across metazoans. Superimposed on this broadly conserved pan-bilaterian background we find examples of lineage-specific genome evolution, including varying rates of rearrangement, intron gain and loss, expansions and contractions of gene families, and the evolution of clade-specific genes that produce the unique content of each genome.

  2. Buckling of microtubules: An insight by molecular and continuum mechanics

    SciTech Connect (OSTI)

    Zhang, Jin; Meguid, S. A.

    2014-10-27

    The molecular structural mechanics method has been extended to investigate the buckling of microtubules (MTs) with various configurations. The results indicate that for relative short MTs the shear deformation effect, rather than the nonlocal effect, is mainly responsible for the limitation of their widely used Euler beam description and the observed length-dependence of their bending stiffness. In addition, the configuration effect of MTs is also studied and considered as an explanation for the large scattering of the critical buckling force and bending stiffness observed in existing experiments. This configuration effect is also found to mainly originate from the geometry of the MTs and is mainly determined by the protofilament number.

  3. Metagenomic Insights into Evolution of a Heavy Metal-Contaminated...

    Office of Scientific and Technical Information (OSTI)

    exposure to high concentrations of heavy metals, nitric acid and organic solvents (;;50 ... metagenomics; microbial ecology; bioremediation Word Cloud More Like This Full Text ...

  4. High-Pressure MOF Research Yields Structural Insights

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

    field of crystal engineering and stand to potentially revolutionize the field of solid-state chemistry. The narrow definition of these materials is still under debate; however,...

  5. Sodium channel activation mechanisms. Insights from deuterium oxide substitution

    SciTech Connect (OSTI)

    Alicata, D.A.; Rayner, M.D.; Starkus, J.G. )

    1990-04-01

    Schauf and Bullock, using Myxicola giant axons, demonstrated that solvent substitution with deuterium oxide (D2O) significantly affects both sodium channel activation and inactivation kinetics without corresponding changes in gating current or tail current rates. They concluded that (a) no significant component of gating current derives from the final channel opening step, and (b) channels must deactivate (during tail currents) by a different pathway from that used in channel opening. By contrast, Oxford found in squid axons that when a depolarizing pulse is interrupted by a brief (approximately 100 microseconds) return to holding potential, subsequent reactivation (secondary activation) is very rapid and shows almost monoexponential kinetics. Increasing the interpulse interval resulted in secondary activation rate returning towards control, sigmoid (primary activation) kinetics. He concluded that channels open and close (deactivate) via the same pathway. We have repeated both sets of observations in crayfish axons, confirming the results obtained in both previous studies, despite the apparently contradictory conclusions reached by these authors. On the other hand, we find that secondary activation after a brief interpulse interval (50 microseconds) is insensitive to D2O, although reactivation after longer interpulse intervals (approximately 400 microseconds) returns towards a D2O sensitivity similar to that of primary activation. We conclude that D2O-sensitive primary activation and D2O-insensitive tail current deactivation involve separate pathways. However, D2O-insensitive secondary activation involves reversal of the D2O-insensitive deactivation step. These conclusions are consistent with parallel gate models, provided that one gating particle has a substantially reduced effective valence.

  6. Insights from Hydrogen Refueling Station Manufacturing Competitiveness Analysis

    SciTech Connect (OSTI)

    Mayyas, Ahmad

    2015-12-18

    In work for the Clean Energy Manufacturing Analysis Center (CEMAC), NREL is currently collaborating with Great Lakes Wind Network in conducting a comprehensive hydrogen refueling stations manufacturing competitiveness and supply chain analyses. In this project, CEMAC will be looking at several metrics that will facilitate understanding of the interactions between and within the HRS supply chain, such metrics include innovation potential, intellectual properties, learning curves, related industries and clustering, existing supply chains, ease of doing business, and regulations and safety. This presentation to Fuel Cell Seminar and Energy Exposition 2015 highlights initial findings from CEMAC's analysis.

  7. Atomistic insights into aqueous corrosion of copper. (Journal...

    Office of Scientific and Technical Information (OSTI)

    When the Clsup - concentration is low, oxygen or hydroxide ion adsorption onto Cu ... Subject: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ADSORPTION; AMBIENT TEMPERATURE; ...

  8. Enzyme Structure Provides Insights into Cancer and Aging

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

    who controlled the thread of life. In modern times, DNA is the thread of life and genes rather than goddesses determine a person's biological fate. Certain genes, when...

  9. New insights into regulating the gut's microbial community |...

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

    of microbiota-associated pathologies such as inflammatory bowel disease, obesity, diabetes, and celiac disease. Study: "Innate and Adaptive Humoral Responses Coat Distinct...

  10. Genomic insights into salt adaptation in a desert poplar

    SciTech Connect (OSTI)

    Ma, Tao; Wang, Junyi; Zhou, Gongke; Yue, Zhen; Hu, Quanjun; Chen, Yan; Liu, Bingbing; Qiu, Qiang; Wang, Zhuo; Zhang, Jian; Wang, Kun; Jaing, Dechun; Gou, Caiyun; Yu, Lili; Zhan, Dongliang; Zhou, Ran; Luo, Wenchun; Ma, Hui; Yang, Yongzhi; Pan, Shengkai; Fang, Dongming; Luo, Yadan; Wang, Xia; Wang, Gaini; Wang, Juan; Wang, Qian; Lu, Xu; Chen, Zhe; Liu, Jinchao; Lu, Yao; Yin, Ye; Yang, Huanming; Abbott, Richard; Wu, Yuxia; Wan, Dongshi; Li, Jia; Yin, Tongming; Yin, Tongming; Lascoux, Martin; DiFazio, Steven P; Tuskan, Gerald A; Wang, Jun; Jianquan, Liu

    2013-01-01

    Despite the high economic and ecological importance of forests, our knowledge of the genomic evolution of trees under salt stress remains very limited. Here we report the genome sequence of the desert poplar, Populus euphratica, which exhibits high tolerance to sa lt stress. Its genome is very similar and collinear to that of the closely related mesophytic congener, P trichocarpa. However, we find that several gene families likely to be involved in tolerance to salt stress contain significantly more gene copies within the P euphratica lineage. Furthermore, genes showing evidence of positive selection are significantly enriched in functional categories related to salt stress. Some of these genes, and others within the same categories, are significantly upregulated under salt stress relative to their expression in another salt-sensitive poplar. Our results provide an important background for understanding tree adaptation to salt stress and facilitating the genetic improvement of cultivated poplars for saline soils.

  11. Structure of a helicase-helicase loader complex reveals insights...

    Office of Scientific and Technical Information (OSTI)

    Commun.; Journal Volume: 4; Journal Issue: 09, 2013 Research Org: Advanced Photon Source ... Country of Publication: United States Language: ENGLISH Word Cloud More Like This Full ...

  12. The Structure of Ions near Carbon Nanotubes: New Insights into...

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

    ... These particular sites may prove important for proposed uses of carbon nanotube membranes 2 for desalination, as well as carbide-derived carbons for electrolytic ...

  13. Criegee intermediates in the indoor environment. New insights

    SciTech Connect (OSTI)

    Shallcross, D. E.; Taatjes, C. A.; Percival, C. J.

    2014-03-25

    Criegee intermediates are formed in the ozonolysis of alkenes and play an important role in indoor chemistry, notably as a source of OH radicals. Recent studies have shown that these Criegee intermediates react very quickly with NO2, SO2, and carbonyls, and in this study, steady-state calculations are used to inspect the potential impact of these data on indoor chemistry. It is shown that these reactions could accelerate NO3 formation and SO2 removal in the indoor environment significantly. In addition, reaction between Criegee intermediates and halogenated carbonyls could provide a significant loss process indoors, where currently one does not exist.

  14. Enzyme Structure Provides Insights into Cancer and Aging

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

    by the Moirae, or the Three Fates, who controlled the thread of life. In modern times, DNA is the thread of life and genes rather than goddesses determine a person's biological...

  15. Intern Shares Insight Into Researchers' Minds |GE Global Research

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

    (Opens in new window) The Quality of GE Researchers...and Why That's So Important Daniel Cadel 2014.08.14 GE Global Research asked some of our interns to share why they wanted...

  16. Malaria and global change: Insights, uncertainties and possible surprises

    SciTech Connect (OSTI)

    Martin, P.H.; Steel, A.

    1996-12-31

    Malaria may change with global change. Indeed, global change may affect malaria risk and malaria epidemiology. Malaria risk may change in response to a greenhouse warming; malaria epidemiology, in response to the social, economic, and political developments which a greenhouse warming may trigger. To date, malaria receptivity and epidemiology futures have been explored within the context of equilibrium studies. Equilibrium studies of climate change postulate an equilibrium present climate (the starting point) and a doubled-carbon dioxide climate (the end point), simulate conditions in both instances, and compare the two. What happens while climate changes, i.e., between the starting point and the end point, is ignored. The present paper focuses on malaria receptivity and addresses what equilibrium studies miss, namely transient malaria dynamics.

  17. New Insights into Reaction Mechanisms of Ethanol Steam Reforming...

    Office of Scientific and Technical Information (OSTI)

    Authors: Sun, Junming ; Karim, Ayman M. ; Mei, Donghai ; Engelhard, Mark H. ; Bao, Xinhe ; Wang, Yong Publication Date: 2015-01-01 OSTI Identifier: 1177707 Report Number(s): ...

  18. Structural and Mechanistic Insights into C-P Bond Hydrolysis...

    Office of Scientific and Technical Information (OSTI)

    Bacteria have evolved pathways to metabolize phosphonates as a nutrient source for ... ACETATES; ALKALINE PHOSPHATASE; BACTERIA; CLEAVAGE; CRYSTAL STRUCTURE; ENZYMES; ...

  19. Molecular Insights into Crimean-Congo Hemorrhagic Fever Virus

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

    Zivcec, Marko; Scholte, Florine; Spiropoulou, Christina; Spengler, Jessica; Bergeron, Éric

    2016-04-21

    Crimean-Congo hemorrhagic fever virus (CCHFV) is a tick-borne pathogen that causes high morbidity and mortality. Efficacy of vaccines and antivirals to treat human CCHFV infections remains limited and controversial. Research into pathology and underlying molecular mechanisms of CCHFV and other nairoviruses is limited. Significant progress has been made in our understanding of CCHFV replication and pathogenesis in the past decade. Here we review the most recent molecular advances in CCHFV-related research, and provide perspectives on future research.

  20. Structural Insights into KCTD Protein Assembly and Cullin3 Recognition...

    Office of Scientific and Technical Information (OSTI)

    Resource Type: Journal Article Resource Relation: Journal Name: Journal of Molecular Biology; Journal Volume: 428; Journal Issue: (1) ; 01, 2016 Publisher: Elsevier Research Org: ...

  1. High-Pressure MOF Research Yields Structural Insights

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

    ... A whole new family of piezofunctional materials may arise from the study of MOFs under ... Solid black lines in the bottom represent calculated mean planes. The O1-Zn1-O2' internal ...

  2. Structural insights into [mu]-opioid receptor activation (Journal...

    Office of Scientific and Technical Information (OSTI)

    Resource Type: Journal Article Resource Relation: Journal Name: Nature; Journal Volume: ... Language: ENGLISH Word Cloud More Like This Full Text Journal Articles DOI: 10.1038nature...

  3. Insights from Hydrogen Refueling Station Manufacturing Competitiveness Analysis

    Broader source: Energy.gov [DOE]

    NREL is collaborating with Great Lakes Wind Network on comprehensive hydrogen refueling stations manufacturing competitiveness and supply chain analyses. This presentation to the 2015 Fuel Cell...

  4. Los Alamos offers new insights into radiation damage evolution

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

    Two reports are helping crack the code of how certain materials respond in the highly-damaging radiation environments within a nuclear reactor. March 16, 2015 Researchers at Los ...

  5. EM Official Shares Insight at Women’s Conference

    Broader source: Energy.gov [DOE]

    OAK RIDGE, Tenn. – Earlier this month, EM Associate Principal Deputy Assistant Secretary Monica Regalbuto participated in Oak Ridge’s annual women’s workshop. The conference, themed “All Hands In: Innovate and Collaborate,” was hosted by the Federal Women’s Program and the local chapter of Federally Employed Women.

  6. Technology Insights and Perspectives for Nuclear Fuel Cycle Concepts

    SciTech Connect (OSTI)

    S. Bays; S. Piet; N. Soelberg; M. Lineberry; B. Dixon

    2010-09-01

    The following report provides a rich resource of information for exploring fuel cycle characteristics. The most noteworthy trends can be traced back to the utilization efficiency of natural uranium resources. By definition, complete uranium utilization occurs only when all of the natural uranium resource can be introduced into the nuclear reactor long enough for all of it to undergo fission. Achieving near complete uranium utilization requires technologies that can achieve full recycle or at least nearly full recycle of the initial natural uranium consumed from the Earth. Greater than 99% of all natural uranium is fertile, and thus is not conducive to fission. This fact requires the fuel cycle to convert large quantities of non-fissile material into fissile transuranics. Step increases in waste benefits are closely related to the step increase in uranium utilization going from non-breeding fuel cycles to breeding fuel cycles. The amount of mass requiring a disposal path is tightly coupled to the quantity of actinides in the waste stream. Complete uranium utilization by definition means that zero (practically, near zero) actinide mass is present in the waste stream. Therefore, fuel cycles with complete (uranium and transuranic) recycle discharge predominately fission products with some actinide process losses. Fuel cycles without complete recycle discharge a much more massive waste stream because only a fraction of the initial actinide mass is burned prior to disposal. In a nuclear growth scenario, the relevant acceptable frequency for core damage events in nuclear reactors is inversely proportional to the number of reactors deployed in a fuel cycle. For ten times the reactors in a fleet, it should be expected that the fleet-average core damage frequency be decreased by a factor of ten. The relevant proliferation resistance of a fuel cycle system is enhanced with: decreasing reliance on domestic fuel cycle services, decreasing adaptability for technology misuse, enablement of material accountability, and decreasing material attractiveness.

  7. Ecofys-Nationally Appropriate Mitigation Actions: Insights from...

    Open Energy Info (EERE)

    Topics: Low emission development planning, Policiesdeployment programs Resource Type: Lessons learnedbest practices Website: www.ecofys.comcompublications...

  8. Insight into Alzheimer's, cancer, anemia gleaned from ribosome research

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

    Inside the Crystal Ball: New Approaches to Predicting the Gasoline Price at the Pump Christiane Baumeister, Bank of Canada Lutz Kilian, University of Michigan Thomas K. Lee, U.S. Energy Information Administration April 2015 Independent Statistics & Analysis www.eia.gov U.S. Energy Information Administration Washington, DC 20585 This paper is released to encourage discussion and critical comment. The analysis and conclusions expressed here are those of the authors and not necessarily those of

  9. ALS Gives Chevron Scientists New Insights into Corrosion Resistance

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

    in energy production plants, steel pipes and equipment can accumulate layers of iron sulfide, some of which are corrosion resistant and provide protection to the steel surface. ...

  10. INSIGHTS INTO FILAMENT ERUPTION ONSET FROM SOLAR DYNAMICS OBSERVATORY OBSERVATIONS

    SciTech Connect (OSTI)

    Sterling, Alphonse C.; Moore, Ronald L.; Freeland, Samuel L. E-mail: ron.moore@nasa.gov

    2011-04-10

    We examine the buildup to and onset of an active region filament confined eruption of 2010 May 12, using EUV imaging data from the Solar Dynamics Observatory (SDO) Atmospheric Imaging Array and line-of-sight magnetic data from the SDO Helioseismic and Magnetic Imager. Over the hour preceding eruption the filament undergoes a slow rise averaging {approx}3 km s{sup -1}, with a step-like trajectory. Accompanying a final rise step {approx}20 minutes prior to eruption is a transient preflare brightening, occurring on loops rooted near the site where magnetic field had canceled over the previous 20 hr. Flow-type motions of the filament are relatively smooth with speeds {approx}50 km s{sup -1} prior to the preflare brightening and appear more helical, with speeds {approx}50-100 km s{sup -1}, after that brightening. After a final plateau in the filament's rise, its rapid eruption begins, and concurrently an outer shell 'cocoon' of the filament material increases in emission in hot EUV lines, consistent with heating in a newly formed magnetic flux rope. The main flare brightenings start {approx}5 minutes after eruption onset. The main flare arcade begins between the legs of an envelope-arcade loop that is nearly orthogonal to the filament, suggesting that the flare results from reconnection among the legs of that loop. This progress of events is broadly consistent with flux cancellation leading to formation of a helical flux rope that subsequently erupts due to onset of a magnetic instability and/or runaway tether cutting.

  11. Biochemical and Structural Insights into Xylan Utilization by...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Journal Name: Journal of Biological Chemistry; Journal Volume: 287; Journal Issue: (42) ; 10, 2012 Publisher: American Society for Biochemistry and Molecular ...

  12. Proteomics of ovarian cancer: functional insights and clinical applications

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

    Elzek, Mohamed A.; Rodland, Karin D.

    2015-03-04

    In the past decade, there has been an increasing interest in applying proteomics to assist in understanding the pathogenesis of ovarian cancer, elucidating the mechanism of drug resistance, and in the development of biomarkers for early detection of ovarian cancer. Although ovarian cancer is a spectrum of different diseases, the strategies for diagnosis and treatment with surgery and adjuvant therapy are similar across ovarian cancer types, increasing the general applicability of discoveries made through proteomics research. While proteomic experiments face many difficulties which slow the pace of clinical applications, recent advances in proteomic technology contribute significantly to the identification ofmore » aberrant proteins and networks which can serve as targets for biomarker development and individualized therapies. This review provides a summary of the literature on proteomics’ contributions to ovarian cancer research and highlights the current issues, future directions, and challenges. In conclusion, we propose that protein-level characterization of primary lesion in ovarian cancer can decipher the mystery of this disease, improve diagnostic tools, and lead to more effective screening programs.« less

  13. Insight into Sulfur Reactions in Li–S Batteries

    SciTech Connect (OSTI)

    Xu, Rui; Belharouak, Ilias; Zhang, Xiaofeng; chamoun, rita; Yu, Cun; Ren, Yang; Nie, Anmin; Reza, Shahbazian-Yassar; Lu, Jun; Li, James C.M.; Amine, Khalil

    2014-12-09

    Understanding and controlling the sulfur reduction species (Li2Sx, 1 ≤ x ≤ 8) under realistic battery conditions are essential for the development of advanced practical Li–S cells that can reach their full theoretical capacity. However, it has been a great challenge to probe the sulfur reduction intermediates and products because of the lack of methods. This work employed various ex situ and in situ methods to study the mechanism of the Li–S redox reactions and the properties of Li2Sx and Li2S. Synchrotron high-energy X-ray diffraction analysis used to characterize dry powder deposits from lithium polysulfide solution suggests that the new crystallite phase may be lithium polysulfides. The formation of Li2S crystallites with a polyhedral structure was observed in cells with both the conventional (LiTFSI) electrolyte and polysulfide-based electrolyte. In addition, an in situ transmission electron microscopy experiment observed that the lithium diffusion to sulfur during discharge preferentially occurred at the sulfur surface and formed a solid Li2S crust. This may be the reason for the capacity fade in Li–S cells (as also suggested by EIS experiment in Supporting Information). The results can be a guide for future studies and control of the sulfur species and meanwhile a baseline for approaching the theoretical capacity of the Li–S battery.

  14. 'Insights of the Decade' Enabled by NERSC - NERSC Center News...

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

    sky. Planck is observing the sky at nine wavelengths of light, ranging from infrared to radio waves. The result is a windfall of data on known and never-before-seen cosmic...

  15. Proteins' Amazing Origami Powers: Insight for Potential Disease...

    Broader source: Energy.gov (indexed) [DOE]

    that instead of creating a crane or a cat, you actually produce a working machine. ... be critical in determining the final form (whether a bat or a hat or a crane or a cat). ...

  16. Structural and mechanistic insights into Mps1 kinase activation...

    Office of Scientific and Technical Information (OSTI)

    The activity of Mps1 is tightly regulated and increases dramatically during mitosis or in ... Subject: 36 MATERIALS SCIENCE; AMIDES; CRYSTAL STRUCTURE; LYSINE; MITOSIS; MUTATIONS; ...

  17. Hydraulic fracturing: insights from field, lab, and numerical...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: USDOE Country of Publication: United States Language: English Subject: 03 NATURAL GAS; 58 GEOSCIENCES; 15 GEOTHERMAL ENERGY; 02 PETROLEUM; 04 OIL SHALES AND TAR ...

  18. Criegee intermediates in the indoor environment. New insights

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

    Shallcross, D. E.; Taatjes, C. A.; Percival, C. J.

    2014-03-25

    Criegee intermediates are formed in the ozonolysis of alkenes and play an important role in indoor chemistry, notably as a source of OH radicals. Recent studies have shown that these Criegee intermediates react very quickly with NO2, SO2, and carbonyls, and in this study, steady-state calculations are used to inspect the potential impact of these data on indoor chemistry. It is shown that these reactions could accelerate NO3 formation and SO2 removal in the indoor environment significantly. In addition, reaction between Criegee intermediates and halogenated carbonyls could provide a significant loss process indoors, where currently one does not exist.

  19. New Insight into Carbon Nanotube Electronic Structure Selectivity

    SciTech Connect (OSTI)

    Sumpter, Bobby G; Meunier, Vincent; Jiang, Deen

    2009-01-01

    The fundamental role of aryl diazonium salts for post synthesis selectivity of carbon nanotubes is investigated using extensive electronic structure calculations. The resulting understanding for diazonium salt based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contributions come from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic transport properties change upon the formation of charge transfer complexes and upon their conversion into covalently attached functional groups. Our results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium salt based chemical separation of carbon nanotubes

  20. Enzyme Structure Provides Insights into Cancer and Aging

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

    protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves...

  1. New insights into reaction mechanisms of ethanol steam reforming...

    Office of Scientific and Technical Information (OSTI)

    Additional Journal Information: Journal Volume: 162; Journal Issue: C; Journal ID: ISSN 0926-3373 Publisher: Elsevier Sponsoring Org: USDOE Office of Science (SC), Biological and ...

  2. Structural and functional insight into an unexpectedly selective...

    Office of Scientific and Technical Information (OSTI)

    of the National Academy of Sciences of the United States of America; Journal Volume: 110; Journal Issue: (32) ; 08, 2013 Publisher: National Academy of Sciences, ...

  3. Insight into hydrogenation of graphene: Effect of hydrogen plasma chemistry

    SciTech Connect (OSTI)

    Felten, A.; Nittler, L.; Pireaux, J.-J.; McManus, D.; Rice, C.; Casiraghi, C.

    2014-11-03

    Plasma hydrogenation of graphene has been proposed as a tool to modify the properties of graphene. However, hydrogen plasma is a complex system and controlled hydrogenation of graphene suffers from a lack of understanding of the plasma chemistry. Here, we correlate the modifications induced on monolayer graphene studied by Raman spectroscopy with the hydrogen ions energy distributions obtained by mass spectrometry. We measure the energy distribution of H{sup +}, H{sub 2}{sup +}, and H{sub 3}{sup +} ions for different plasma conditions showing that their energy strongly depends on the sample position, pressure, and plasma power and can reach values as high as 45?eV. Based on these measurements, we speculate that under specific plasma parameters, protons should possess enough energy to penetrate the graphene sheet. Therefore, a graphene membrane could become, under certain conditions, transparent to both protons and electrons.

  4. Towards a deeper insight into strongly correlated electron systems...

    Office of Scientific and Technical Information (OSTI)

    Citation Details In-Document Search Title: Towards a deeper ... Publication Date: 2007-03-01 OSTI Identifier: 926613 Report ... Resource Type: Journal Article Resource Relation: ...

  5. Molecular Theory of Detonation Initiation: Insight from First...

    Office of Scientific and Technical Information (OSTI)

    decomposition of molecules and materials containing defects. ... Additional Journal Information: Journal Volume: 21; Journal Issue: 2; Journal ID: ISSN 1420-3049 Publisher: MDPI Research ...

  6. Ribosome research in atomic detail offers potential insights...

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

    A groundbreaking study of the human ribosome is revealing that the tiny molecular machine ... atomic-resolution model of the human ribosome consistent with microscopy. A). ...

  7. Converting Methane to Methanol: Structural Insight into the Reaction Center

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

    of Particulate Methane Monooxygenase 3 Raquel L. Lieberman,* Amy C. Rosenzweig,* and Timothy L. Stemmler# *Depts. of Biochemistry, Molecular Biology, and Cell Biology and of Chemistry, Northwestern University, Evanston, Illinois 60208, USA #Dept. of Biochemistry and Molecular Biology, Wayne State University, School of Medicine, Detroit, Michigan 48201, USA. Methane-oxidizing bacteria (methanotrophs) are extremely attractive from a chemist's perspective because these organisms convert methane

  8. High-Pressure MOF Research Yields Structural Insights

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

    The narrow definition of these materials is still under debate; however, the broad definition includes compounds exhibiting some level of dimensionality that are composed of...

  9. Making Sustainable Energy Choices: Insights on the Energy/Water...

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

    ... environmental, and economic issues related to potential options for power in the region- primarily replacing the coal-fired plant versus installing NO x reduction retrofits. ...

  10. Model developer`s appendix to the model documentation report: NEMS macroeconomic activity module

    SciTech Connect (OSTI)

    1994-07-15

    The NEMS Macroeconomic Activity Module (MAM) tested here was used to generate the Annual Energy Outlook 1994 (AEO94). MAM is a response surface model, not a structural model, composed of three submodules: the National Submodule, the Interindustry Submodule, and the Regional Submodule. Contents of this report are as follows: properties of the mathematical solution; NEMS MAM empirical basis; and scenario analysis. Scenario analysis covers: expectations for scenario analysis; historical world oil price scenario; AEO94 high world oil price scenario; AEO94 low world oil price scenario; and immediate increase world oil price scenario.

  11. Insights into riming and aggregation processes as revealed by aircraft, radar, and disdrometer observations for a 27 April 2011 widespread precipitation event: Insights into Riming and Aggregation

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

    Giangrande, Scott E.; Toto, Tami; Bansemer, Aaron; Kumjian, Matthew R.; Mishra, Subhashree; Ryzhkov, Alexander V.

    2016-05-19

    Our study presents aircraft spiral ascent and descent observations intercepting a transition to riming processes during widespread stratiform precipitation. The sequence is documented using collocated scanning and profiling radar, including longer-wavelength dual polarization measurements and shorter-wavelength Doppler spectra. Riming regions are supported using aircraft measurements recording elevated liquid water concentrations, spherical particle shapes, and saturation with respect to water. Profiling cloud radar observations indicate riming regions during the event as having increasing particle fall speeds, rapid time-height changes, and bimodalities in Doppler spectra. These particular riming signatures are coupled to scanning dual polarization radar observations of higher differential reflectivity (ZDR)more » aloft. Moreover, reduced melting layer enhancements and delayed radar bright-band signatures in the column are also observed during riming periods, most notably with the profiling radar observations. The bimodal cloud radar Doppler spectra captured near riming zones indicate two time-height spectral ice peaks, one rimed particle peak, and one peak associated with pristine ice needle generation and/or growth between -4°C and -7°C also sampled by aircraft probes. We observe this pristine needle population near the rimed particle region which gives a partial explanation for the enhanced ZDR. The riming signatures aloft and radar measurements within the melting level are weakly lag correlated (r~0.6) with smaller median drop sizes at the surface, as compared with later times when aggregation of larger particle sizes was believed dominant.« less

  12. Comparative genomic insights into ecophysiology of neutrophilic, microaerophilic iron oxidizing bacteria

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

    Kato, Shingo; Ohkuma, Moriya; Powell, Deborah H.; Krepski, Sean T.; Oshima, Kenshiro; Hattori, Masahira; Shapiro, Nicole; Woyke, Tanja; Chan, Clara S.

    2015-11-13

    Neutrophilic microaerophilic iron-oxidizing bacteria (FeOB) are thought to play a significant role in cycling of carbon, iron and associated elements in both freshwater and marine iron-rich environments. However, the roles of the neutrophilic microaerophilic FeOB are still poorly understood due largely to the difficulty of cultivation and lack of functional gene markers. Here, we analyze the genomes of two freshwater neutrophilic microaerophilic stalk-forming FeOB, Ferriphaselus amnicola OYT1 and Ferriphaselus strain R-1. Phylogenetic analyses confirm that these are distinct species within Betaproteobacteria; we describe strain R-1 and propose the name F. globulitus. We compare the genomes to those of two freshwatermore » Betaproteobacterial and three marine Zetaproteobacterial FeOB isolates in order to look for mechanisms common to all FeOB, or just stalk-forming FeOB. The OYT1 and R-1 genomes both contain homologs to cyc2, which encodes a protein that has been shown to oxidize Fe in the acidophilic FeOB, Acidithiobacillus ferrooxidans. This c-type cytochrome common to all seven microaerophilic FeOB isolates, strengthening the case for its common utility in the Fe oxidation pathway. In contrast, the OYT1 and R-1 genomes lack mto genes found in other freshwater FeOB. OYT1 and R-1 both have genes that suggest they can oxidize sulfur species. Both have the genes necessary to fix carbon by the Calvin–Benson– Basshom pathway, while only OYT1 has the genes necessary to fix nitrogen. The stalk-forming FeOB share xag genes that may help form the polysaccharide structure of stalks. Both OYT1 and R-1 make a novel biomineralization structure, short rod-shaped Fe oxyhydroxides much smaller than their stalks; these oxides are constantly shed, and may be a vector for C, P, and metal transport to downstream environments. Lastly, our results show that while different FeOB are adapted to particular niches, freshwater and marine FeOB likely share common mechanisms for Fe oxidation electron transport and biomineralization pathways.« less

  13. Water resources development in Santa Clara Valley, California: insights into the human-hydrologic relationship

    SciTech Connect (OSTI)

    Reynolds, Jesse L.; Narasimhan, T.N.

    2000-06-01

    Groundwater irrigation is critical to food production and, in turn, to humankind's relationship with its environment. The development of groundwater in Santa Clara Valley, California during the early twentieth century is instructive because (1) responses to unsustainable resource use were largely successful; (2) the proposals for the physical management of the water, although not entirely novel, incorporated new approaches which reveal an evolving relationship between humans and the hydrologic cycle; and (3) the valley serves as a natural laboratory where natural (groundwater basin, surface watershed) and human (county, water district) boundaries generally coincide. Here, I investigate how water resources development and management in Santa Clara Valley was influenced by, and reflective of, a broad understanding of water as a natural resource, including scientific and technological innovations, new management approaches, and changing perceptions of the hydrologic cycle. Market demands and technological advances engendered reliance on groundwater. This, coupled with a series of dry years and laissez faire government policies, led to overdraft. Faith in centralized management and objective engineering offered a solution to concerns over resource depletion, and a group dominated by orchardists soon organized, fought for a water conservation district, and funded an investigation to halt the decline of well levels. Engineer Fred Tibbetts authored an elaborate water salvage and recharge plan that optimized the local water resources by integrating multiple components of the hydrologic cycle. Informed by government investigations, groundwater development in Southern California, and local water law cases, it recognized the limited surface storage possibilities, the spatial and temporal variability, the relatively closed local hydrology, the interconnection of surface and subsurface waters, and the value of the groundwater basin for its storage, transportation, and treatment abilities. The proposal was typically described as complementing an already generous nature, not simply subduing it. Its implementation was limited by political tensions, and fifteen years later, a scaled-down version was constructed. Well levels recovered, but within a decade were declining due to increasing withdrawals. I assert that the approach in Santa Clara Valley was a forerunner to more recent innovations in natural resource management in California and beyond.

  14. SOLAR CYCLE PROPAGATION, MEMORY, AND PREDICTION: INSIGHTS FROM A CENTURY OF MAGNETIC PROXIES

    SciTech Connect (OSTI)

    Munoz-Jaramillo, Andres; DeLuca, Edward E.; Dasi-Espuig, Maria; Balmaceda, Laura A. E-mail: edeluca@cfa.harvard.edu E-mail: lbalmaceda@icate-conicet.gob.ar

    2013-04-20

    The solar cycle and its associated magnetic activity are the main drivers behind changes in the interplanetary environment and Earth's upper atmosphere (commonly referred to as space weather). These changes have a direct impact on the lifetime of space-based assets and can create hazards to astronauts in space. In recent years there has been an effort to develop accurate solar cycle predictions (with aims at predicting the long-term evolution of space weather), leading to nearly a hundred widely spread predictions for the amplitude of solar cycle 24. A major contributor to the disagreement is the lack of direct long-term databases covering different components of the solar magnetic field (toroidal versus poloidal). Here, we use sunspot area and polar faculae measurements spanning a full century (as our toroidal and poloidal field proxies) to study solar cycle propagation, memory, and prediction. Our results substantiate predictions based on the polar magnetic fields, whereas we find sunspot area to be uncorrelated with cycle amplitude unless multiplied by area-weighted average tilt. This suggests that the joint assimilation of tilt and sunspot area is a better choice (with aims to cycle prediction) than sunspot area alone, and adds to the evidence in favor of active region emergence and decay as the main mechanism of poloidal field generation (i.e., the Babcock-Leighton mechanism). Finally, by looking at the correlation between our poloidal and toroidal proxies across multiple cycles, we find solar cycle memory to be limited to only one cycle.

  15. Novel insight into the hydrogen absorption mechanism at the Pd(110) surface

    SciTech Connect (OSTI)

    Ohno, Satoshi E-mail: wilde@iis.u-tokyo.ac.jp; Wilde, Markus E-mail: wilde@iis.u-tokyo.ac.jp; Fukutani, Katsuyuki

    2014-04-07

    The microscopic mechanism of low-temperature (80 K < T < 160 K) hydrogen (H) ingress into the H{sub 2} (<2.66 10{sup ?3} Pa) exposed Pd(110) surface is explored by H depth profiling with {sup 15}N nuclear reaction analysis (NRA) and thermal desorption spectroscopy (TDS) with isotope (H, D) labeled surface hydrogen. NRA and TDS reveal two types of absorbed hydrogen states of distinctly different depth distributions. Between 80 K and ?145 K a near-surface hydride phase evolving as the TDS ?{sub 1} feature at 160 K forms, which initially extends only several nanometers into depth. On the other hand, a bulk-absorbed hydrogen state develops between 80 K and ?160 K which gives rise to a characteristic ?{sub 3} TDS feature above 190 K. These two absorbed states are populated at spatially separated surface entrance channels. The near-surface hydride is populated through rapid penetration at minority sites (presumably defects) while the bulk-absorbed state forms at regular terraces with much lower probability per site. In both cases, absorption of gas phase hydrogen transfers pre-adsorbed hydrogen atoms below the surface and replaces them at the chemisorption sites by post-dosed hydrogen in a process that requires much less activation energy (<100 meV) than monatomic diffusion of chemisorbed H atoms into subsurface sites. This small energy barrier suggests that the rate-determining step of the absorption process is either H{sub 2} dissociation on the H-saturated Pd surface or a concerted penetration mechanism, where excess H atoms weakly bound to energetically less favorable adsorption sites stabilize themselves in the chemisorption wells while pre-chemisorbed H atoms simultaneously transit into the subsurface. The peculiarity of absorption at regular Pd(110) terraces in comparison to Pd(111) and Pd(100) is discussed.

  16. The CopC Family: Structural and Bioinformatic Insights into a...

    Office of Scientific and Technical Information (OSTI)

    OSTI Identifier: 1249255 Resource Type: Journal Article Resource Relation: Journal Name: Biochemistry-US; Journal Volume: 55; Journal Issue: (15) ; 04, 2016 Research Org: Advanced ...

  17. New insights into the posttranslational regulation of human cytosolic thioredoxin by S-palmitoylation

    SciTech Connect (OSTI)

    Xu, Zhiyu; Zhong, Liangwei

    2015-05-15

    High level of palmitate is associated with metabolic disorders. We recently showed that enhanced level of S-palmitoylated cytosolic thioredoxin (Trx1) in mouse liver was new characteristic feature of insulin resistance. However, our understanding of the effect of S-palmitoylation on Trx1 is limited, and the tissue specificity of Trx1 S-palmitoylation is unclear. Here we show that S-palmitoylation also occurs at Cys73 of Trx1 in living endothelial cells, and the level of S-palmitoylated Trx1 undergoes regulation by insulin signaling. Trx1 prefers thiol-thioester exchange with palmitoyl-CoA to acetyl-CoA. S-palmitoylation alters conformation or secondary structure of Trx1, as well as decreases the ability of Trx1 to transfer electrons from thioredoxin reductase to S-nitrosylated protein–tyrosine phosphatase 1B and S-nitroso-glutathione. Our results demonstrate that S-palmitoylation is an important post-translational modification of human Trx1. - Highlights: • S-palmitoylation occurs at Cys73 of Trx1 in living endothelial cells. • Insulin signaling may regulate level of S-palmitoylated Trx1 in the cells. • S-palmitoylation plays significant effects on Trx1 structure and functions.

  18. CO oxidation on gold-supported iron oxides: New insights into...

    Office of Scientific and Technical Information (OSTI)

    Xiamen Univ., Xiamen (China); Dalian Institute of Chemical Physics, Dalian (China) Xiamen Univ., Xiamen (China) Univ. Central de Venezuela, Caracas (Venezuela) Brookhaven National ...

  19. Structural and mechanistic insights into Mcm2-7 double-hexamer...

    Office of Scientific and Technical Information (OSTI)

    Laboratory (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States) Imperial College Faculty of Medicine, London (United Kingdom). DNA ...

  20. Nanoscale Silicon as a Catalyst for Graphene Growth: Mechanistic Insight from in Situ Raman Spectroscopy

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

    Share, Keith; Carter, Rachel E.; Nikolaev, Pavel; Hooper, Daylong; Oakes, Landon; Cohn, Adam P.; Rao, Rahul; Puretzky, Alexander A.; Geohegan, David B.; Maruyama, Benji; et al

    2016-06-08

    Nanoscale carbons are typically synthesized by thermal decomposition of a hydrocarbon at the surface of a metal catalyst. Whereas the use of silicon as an alternative to metal catalysts could unlock new techniques to seamlessly couple carbon nanostructures and semiconductor materials, stable carbide formation renders bulk silicon incapable of the precipitation and growth of graphitic structures. In this article, we provide evidence supported by comprehensive in situ Raman experiments that indicates nanoscale grains of silicon in porous silicon (PSi) scaffolds act as catalysts for hydrocarbon decomposition and growth of few-layered graphene at temperatures as low as 700 K. Self-limiting growthmore » kinetics of graphene with activation energies measured between 0.32–0.37 eV elucidates the formation of highly reactive surface-bound Si radicals that aid in the decomposition of hydrocarbons. Nucleation and growth of graphitic layers on PSi exhibits striking similarity to catalytic growth on nickel surfaces, involving temperature dependent surface and subsurface diffusion of carbon. Lastly, this work elucidates how the nanoscale properties of silicon can be exploited to yield catalytic properties distinguished from bulk silicon, opening an important avenue to engineer catalytic interfaces combining the two most technologically important materials for modern applications—silicon and nanoscale carbons.« less

  1. New insight into UO2F2 particulate structure by micro-Raman spectroscopy

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

    Stefaniak, Elzbieta A.; Darchuk, Larysa; Sapundjiev, Danislav; Kips, Ruth E.; Aregbe, Yetunde; Grieken, Rene Van

    2013-02-19

    Uranyl fluoride particles produced via hydrolysis of uranium hexafluoride have been deposited on different substrates: polished graphite disks, silver foil, stainless steel and gold-coated silicon wafer, and measured with micro-Raman spectroscopy (MRS). All three metallic substrates enhanced the Raman signal delivered by UO2F2 in comparison to graphite. The fundamental stretching of the U–O band appeared at 867 cm–1 in case of the graphite substrate, while in case of the others it was shifted to lower frequencies (down to 839 cm–1). All applied metallic substrates showed the expected effect of Raman signal enhancement; however the gold layer appeared to be mostmore » effective. Lastly, application of new substrates provides more information on the molecular structure of uranyl fluoride precipitation, which is interesting for nuclear safeguards and nuclear environmental analysis.« less

  2. New insights into designing metallacarborane based room temperature hydrogen storage media

    SciTech Connect (OSTI)

    Bora, Pankaj Lochan; Singh, Abhishek K.

    2013-10-28

    Metallacarboranes are promising towards realizing room temperature hydrogen storage media because of the presence of both transition metal and carbon atoms. In metallacarborane clusters, the transition metal adsorbs hydrogen molecules and carbon can link these clusters to form metal organic framework, which can serve as a complete storage medium. Using first principles density functional calculations, we chalk out the underlying principles of designing an efficient metallacarborane based hydrogen storage media. The storage capacity of hydrogen depends upon the number of available transition metal d-orbitals, number of carbons, and dopant atoms in the cluster. These factors control the amount of charge transfer from metal to the cluster, thereby affecting the number of adsorbed hydrogen molecules. This correlation between the charge transfer and storage capacity is general in nature, and can be applied to designing efficient hydrogen storage systems. Following this strategy, a search for the best metallacarborane was carried out in which Sc based monocarborane was found to be the most promising H{sub 2} sorbent material with a 9 wt.% of reversible storage at ambient pressure and temperature.

  3. Insights into colour-tuning of chlorophyll optical response in green plants

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

    Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F.; Andrade, Xavier; Marques, Miguel A. L.; Nogueira, Fernando; Oliveira, Micael J. T.; Stewart, James J. P.; Rubio, Angel

    2015-07-17

    Here, we performed first-principles calculations within the framework of real-space time-dependent density functional theory for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorptionmore » energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.« less

  4. New Insights for Improving the Designs of Flexible Duct Junction Boxes (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-01-01

    IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.

  5. Technology Solutions Case Study: New Insights for Improving the Designs of Flexible Duct Junction Boxes

    SciTech Connect (OSTI)

    2014-01-01

    In this project, IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance.

  6. Comparative genomics of Ceriporiopsis subvermispora and Phanerochaete chrysosporium provide insight into selective ligninolysis

    SciTech Connect (OSTI)

    Fernandez-Fueyo, Elena; Ruiz-Duenas, Francisco J.; Ferreira, Patrica; Floudas, Dimitrios; HIbbett, David S.; Canessa, Paulo; Larrondo, Luis F.; James, Tim Y.; Seelenfreund, Daniela; Lobos, Sergio; Polanco, Ruben; Tello, Mario; Honda, Yoichi; Watanabe, Takahito; Watanabe, Takashi; Ryu, Jae San; Kubicek, Christian P.; Schmoll, Monika; Gaskell, Jill; Hammel, Kenneth E.; John, Franz J.; Vanden Wymelenberg, Amber; Sabat, Grzegorz; Splinter BonDurant, Sandra; Syed, Khajamohiddin; Yadav, Jagjit S.; Doddapaneni, Harshavardhan; Subramanian, Venkataramanan; Lavin, Jose L.; Oguiza, Jose A.; Perez, Gumer; Pisabarro, Antonio G.; Ramirez, Lucia; Santoyo, Francisco; Master, Emma; Coutinho, Pedro M.; Henrissat, Bernard; Lombard, Vincent; Magnuson, Jon Karl; Kues, Ursula; Hori, Chiaki; Igarashi, Kiyohiko; Samejima, Masahiro; Held, Benjamin W.; Barry, Kerrie W.; LaButti, Kurt M.; Lapidus, Alla; Lindquist, Erika A.; Lucas, Susan M.; Riley, Robert; Salamov, Asaf A.; Hoffmeister, Dirk; Schwenk, Daniel; Hadar, Yitzhak; Yarden, Oded; de Vries, Ronald P.; Wiebenga, Ad; Stenlid, Jan; Eastwood, Daniel; Grigoriev, Igor V.; Berka, Randy M.; Blanchette, Robert A.; Kersten, Phil; Martinez, Angel T.; Vicuna, Rafael; Cullen, Dan

    2011-12-06

    Efficient lignin depolymerization is unique to the wood decay basidiomycetes, collectively referred to as white rot fungi. Phanerochaete chrysosporium simultaneously degrades lignin and cellulose, whereas the closely related species, Ceriporiopsis subvermispora, also depolymerizes lignin but may do so with relatively little cellulose degradation. To investigate the basis for selective ligninolysis, we conducted comparative genome analysis of C. subvermispora and P. chrysosporium. Genes encoding manganese peroxidase numbered 13 and five in C. subvermispora and P. chrysosporium, respectively. In addition, the C. subvermispora genome contains at least seven genes predicted to encode laccases, whereas the P. chrysosporium genome contains none. We also observed expansion of the number of C. subvermispora desaturase-encoding genes putatively involved in lipid metabolism. Microarray-based transcriptome analysis showed substantial up-regulation of several desaturase and MnP genes in wood-containing medium. MS identified MnP proteins in C. subvermispora culture filtrates, but none in P. chrysosporium cultures. These results support the importance of MnP and a lignin degradation mechanism whereby cleavage of the dominant nonphenolic structures is mediated by lipid peroxidation products. Two C. subvermispora genes were predicted to encode peroxidases structurally similar to P. chrysosporium lignin peroxidase and, following heterologous expression in Escherichia coli, the enzymes were shown to oxidize high redox potential substrates, but not Mn2. Apart from oxidative lignin degradation, we also examined cellulolytic and hemicellulolytic systems in both fungi. In summary, the C. subvermispora genetic inventory and expression patterns exhibit increased oxidoreductase potential and diminished cellulolytic capability relative to P. chrysosporium.

  7. Insights into dynamic processes of cations in pyrochlores and other complex oxides

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

    Uberuaga, Blas Pedro; Perriot, Romain

    2015-08-26

    Complex oxides are critical components of many key technologies, from solid oxide fuel cells and superionics to inert matrix fuels and nuclear waste forms. In many cases, understanding mass transport is important for predicting performance and, thus, extensive effort has been devoted to understanding mass transport in these materials. However, most work has focused on the behavior of oxygen while cation transport has received relatively little attention, even though cation diffusion is responsible for many phenomena, including sintering, radiation damage evolution, and deformation processes. Here, we use accelerated molecular dynamics simulations to examine the kinetics of cation defects in onemore » class of complex oxides, A₂B₂O₇ pyrochlore. In some pyrochlore chemistries, B cation defects are kinetically unstable, transforming to A cation defects and antisites at rates faster than they can diffuse. When this occurs, transport of B cations occurs through defect processes on the A sublattice. Further, these A cation defects, either interstitials or vacancies, can interact with antisite disorder, reordering the material locally, though this process is much more efficient for interstitials than vacancies. Whether this behavior occurs in a given pyrochlore depends on the A and B chemistry. Pyrochlores with a smaller ratio of cation radii exhibit this complex behavior, while those with larger ratios exhibit direct migration of B interstitials. Similar behavior has been reported in other complex oxides such as spinels and perovskites, suggesting that this coupling of transport between the A and B cation sublattices, while not universal, occurs in many complex oxide.« less

  8. New Insight on a Familiar Glow | U.S. DOE Office of Science ...

    Office of Science (SC) Website

    The Science Invaluable as markers for monitoring photosynthesis and other energy-related processes in living cells, green fluorescent proteins (GFPs), discovered in a species of ...

  9. Insights from Smart Meters: The Potential for Peak-Hour Savings...

    Office of Scientific and Technical Information (OSTI)

    ... Authors: Todd, Annika ; Perry, Michael ; Smith, Brian ; Sullivan, Michael ; Cappers, Peter ; Goldman, Charles Publication Date: 2014-03-25 OSTI Identifier: 1129523 Report ...

  10. An insight into actual energy use and its drivers in high-performance buildings

    SciTech Connect (OSTI)

    Li, Cheng; Hong, Tianzhen; Yan, Da

    2014-07-12

    Using portfolio analysis and individual detailed case studies, we studied the energy performance and drivers of energy use in 51 high-performance office buildings in the U.S., Europe, China, and other parts of Asia. Portfolio analyses revealed that actual site energy use intensity (EUI) of the study buildings varied by a factor of as much as 11, indicating significant variation in real energy use in HPBs worldwide. Nearly half of the buildings did not meet the American Society of Heating, Refrigerating, and Air Conditioning Engineers (ASHRAE) Standard 90.1-2004 energy target, raising questions about whether a building’s certification as high performing accurately indicates that a building is energy efficient and suggesting that improvement in the design and operation of HPBs is needed to realize their energy-saving potential. We studied the influence of climate, building size, and building technologies on building energy performance and found that although all are important, none are decisive factors in building energy use. EUIs were widely scattered in all climate zones. There was a trend toward low energy use in small buildings, but the correlation was not absolute; some small HPBs exhibited high energy use, and some large HPBs exhibited low energy use. We were unable to identify a set of efficient technologies that correlated directly to low EUIs. In two case studies, we investigated the influence of occupant behavior as well as operation and maintenance on energy performance and found that both play significant roles in realizing energy savings. We conclude that no single factor determines the actual energy performance of HPBs, and adding multiple efficient technologies does not necessarily improve building energy performance; therefore, an integrated design approach that takes account of climate, technology, occupant behavior, and operations and maintenance practices should be implemented to maximize energy savings in HPBs. As a result, these findings are intended to help architects, engineers, operators, and policy makers improve the design and operation of HPBs.

  11. Carbon cycling in western equatorial atlantic sediments: Insights from carbon isotopes

    SciTech Connect (OSTI)

    McNichol, A.P.; McCorkle, D.C.; Martin, W.R.; Berry, J.N.

    1995-12-01

    Sediments from a site on the Ceara Rise in the western equatorial Atlantic Ocean (5{degrees} 17N, 44{degrees}8W) were collected in March 1994 to study the carbon cycle of ocean sediments. Sediments were collected in 3270 m of water, above the calcite saturation horizon ({triangle}CO{sub 3}{sup 2} {approx} 20). Relatively large volumes (20-30 ml) of pore water were extracted from 1-2 cm interval sections of the surface 10 cm of the sediments using both whole core squeezing and centrifugation techniques. The whole core squeezer permits the in-situ or shipboard extraction of large volumes of pore water without sectioning sediment cores. We analyzed the pore water dissolved inorganic carbon ({Sigma}CO{sub 2}) to yield high resolution profiles of concentration, {gamma}{sup 13}C, and {triangle}{sup 14}C at this site. The bottom water values we measured are about 10 {per_thousand} lower than that measured at a nearby site during the GEOSECS Program in 1974. Pore water {gamma}{sup 13}C decreases regularly from a value of 0.75 {per_thousand} in the bottom water to -0.8 {per_thousand} at 11 cm and {triangle}{sup 14}C decreases regularly from -109 {per_thousand} in the bottom water to -180 at 10 cm. The stable isotope results indicate the addition of carbon to the pore water from both the dissolution of CaCO{sub 3} and the oxidation of organic matter. Pore water radiocarbon results indicate that at least one of these carbon sources is quite old. We will use results from isotopic analyses of the sediment organic matter and CaCO{sub 3} to constrain the sediment carbon budget and discuss the implications for oceanic carbon modelling,

  12. XPD Helicase Structures and Activities: Insights into the Cancer and Aging Phenotypes from XPD Mutations

    SciTech Connect (OSTI)

    Tainer, John; Fan, Li; Fuss, Jill O.; Cheng, Quen J.; Arvai, Andrew S.; Hammel, Michal; Roberts, Victoria A.; Cooper, Priscilla K.; Tainer, John A.

    2008-06-02

    Mutations in XPD helicase, required for nucleotide excision repair (NER) as part of the transcription/repair complex TFIIH, cause three distinct phenotypes: cancer-prone xeroderma pigmentosum (XP), or aging disorders Cockayne syndrome (CS), and trichothiodystrophy (TTD). To clarify molecular differences underlying these diseases, we determined crystal structures of the XPD catalytic core from Sulfolobus acidocaldarius and measured mutant enzyme activities. Substrate-binding grooves separate adjacent Rad51/RecA-like helicase domains (HD1, HD2) and an arch formed by 4FeS and Arch domains. XP mutations map along the HD1 ATP-binding edge and HD2 DNA-binding channel and impair helicase activity essential for NER. XP/CS mutations both impair helicase activity and likely affect HD2 functional movement. TTD mutants lose or retain helicase activity but map to sites in all four domains expected to cause framework defects impacting TFIIH integrity. These results provide a foundation for understanding disease consequences of mutations in XPD and related 4Fe-4S helicases including FancJ.

  13. Insights from the WGRISK workshop on the PSA of advanced and new reactors

    SciTech Connect (OSTI)

    Georgescu, G.; Ahn, K. I.; Amri, A.

    2012-07-01

    Probabilistic Safety Assessment /Probabilistic Risk Assessment for new and advanced reactors is recognized as an essential complement of the deterministic approaches to achieve improved safety and performances of new nuclear power plants, comparing to the operating plants. However, the development of PSA to these reactors is encountered to concurrent challenges, mainly due to the limited available design information, as well as due to potentially new initiating events, accident sequences and phenomena. The use of PSA in the decision making process is also challenging since the resulting PSA may not sufficiently reflect the future as-built, as-operated plant information. In order to address these aspects, the OECD/NEA/WGRISK initiated two coordinated tasks on 'PSA for Advanced Reactors' and 'PSA in the frame of Design and Commissioning of New NPPs'. In this context, a joint workshop was organized by OECD, during which related subjects were presented and discussed, including PSA for generation IV reactors, PSA for evolutionary reactors, PSA for small modular reactors, severe accidents and Level 2 PSA, Level 3 PSA and consequences analysis, digital I and C modeling, passive systems reliability, safety-security interface, as well as the results of the surveys performed in the frame of theses WGRISK tasks. (authors)

  14. Structural and mechanistic insights into Mcm2-7 double-hexamer...

    Office of Scientific and Technical Information (OSTI)

    of origin licensing and helicase activation are poorly understood. The helicase loaders ORC-Cdc6 function to recruit a single Cdt1-Mcm2-7 heptamer to replication origins prior to...

  15. On the reversal of star formation rate-density relation at z = 1: Insights from simulations

    SciTech Connect (OSTI)

    Tonnesen, Stephanie; Cen, Renyue E-mail: cen@astro.princeton.edu

    2014-06-20

    Recent surveys have found a reversal of the star formation rate (SFR)-density relation at z = 1 from that at z = 0, while the sign of the slope of the color-density relation remains unchanged. We use adaptive mesh refinement cosmological hydrodynamic simulations of a 21 × 24 × 20 h {sup –3} Mpc{sup 3} region to examine the SFR-density and color-density relations of galaxies at z = 0 and z = 1. The local environmental density is defined by the dark matter mass in spheres of radius 1 h {sup –1} Mpc, and we probe two decades of environmental densities. Our simulations produce a large increase of SFR with density at z = 1, as in the Elbaz et al. observations. We also find a significant evolution to z = 0, where the SFR-density relation is much flatter. The simulated color-density relation is consistent from z = 1 to z = 0, in agreement with observations. We find that the increase in SFR with local density at z = 1 is due to a growing population of star-forming galaxies in higher-density environments. At z = 0 and z = 1 both the SFR and cold gas mass are correlated with the galaxy halo mass, and therefore the correlation between median halo mass and local density is an important cause of the SFR-density relation at both redshifts. However, at z = 0 the local density on 1 h {sup –1} Mpc scales affects galaxy SFRs as much as halo mass. Finally, we find indications that while at z = 0 high-density environments depress galaxy SFRs, at z = 1 high-density environments tend to increase SFRs.

  16. Hydroxylation of p-substituted phenols by tyrosinase: Further insight into the mechanism of tyrosinase activity

    SciTech Connect (OSTI)

    Munoz-Munoz, Jose Luis; Berna, Jose; Garcia-Molina, Maria del Mar; Garcia-Molina, Francisco; Garcia-Ruiz, Pedro Antonio; Varon, Ramon [Departamento de Quimica-Fisica, Escuela de Ingenieros Industriales de Albacete, Universidad de Castilla la Mancha, Avda. Espana s and others

    2012-07-27

    Highlights: Black-Right-Pointing-Pointer The action the copper complexes and tyrosinase on phenols is equivalent. Black-Right-Pointing-Pointer Isotope effect showed that nucleophilic attack to copper atom may be the slower step. Black-Right-Pointing-Pointer The value of {rho} (Hammett constant) supports an electrophilic aromatic substitution. Black-Right-Pointing-Pointer Data obtained in steady state pH 7 conditions support the mechanism of Scheme 1SM. -- Abstract: A study of the monophenolase activity of tyrosinase by measuring the steady state rate with a group of p-substituted monophenols provides the following kinetic information: k{sub cat}{sup m} and the Michaelis constant, K{sub M}{sup m}. Analysis of these data taking into account chemical shifts of the carbon atom supporting the hydroxyl group ({delta}) and {sigma}{sub p}{sup +}, enables a mechanism to be proposed for the transformation of monophenols into o-diphenols, in which the first step is a nucleophilic attack on the copper atom on the form E{sub ox} (attack of the oxygen of the hydroxyl group of C-1 on the copper atom) followed by an electrophilic attack (attack of the hydroperoxide group on the ortho position with respect to the hydroxyl group of the benzene ring, electrophilic aromatic substitution with a reaction constant {rho} of -1.75). These steps show the same dependency on the electronic effect of the substituent groups in C-4. Furthermore, a study of a solvent deuterium isotope effect on the oxidation of monophenols by tyrosinase points to an appreciable isotopic effect. In a proton inventory study with a series of p-substituted phenols, the representation of k{sub cat}{sup f{sub n}}/k{sub cat}{sup f{sub 0}} against n (atom fractions of deuterium), where k{sub cat}{sup f{sub n}} is the catalytic constant for a molar fraction of deuterium (n) and k{sub cat}{sup f{sub 0}} is the corresponding kinetic parameter in a water solution, was linear for all substrates. These results indicate that only one of the proton transfer processes from the hydroxyl groups involved the catalytic cycle is responsible for the isotope effects. We suggest that this step is the proton transfer from the hydroxyl group of C-1 to the peroxide of the oxytyrosinase form (E{sub ox}). After the nucleophilic attack, the incorporation of the oxygen in the benzene ring occurs by means of an electrophilic aromatic substitution mechanism in which there is no isotopic effect.

  17. Insight into the molecular switch mechanism of human Rab5a from molecular dynamics simulations

    SciTech Connect (OSTI)

    Wang, Jing-Fang; Shanghai Center for Bioinformation Technology, 100 Qinzhou Road, Shanghai 200235; Gordon Life Science Institute, 13784 Torrey Del Mar Drive, San Diego, CA 92130 ; Chou, Kuo-Chen

    2009-12-18

    Rab5a is currently a most interesting target because it is responsible for regulating the early endosome fusion in endocytosis and possibly the budding process. We utilized longtime-scale molecular dynamics simulations to investigate the internal motion of the wild-type Rab5a and its A30P mutant. It was observed that, after binding with GTP, the global flexibility of the two proteins is increasing, while the local flexibility in their sensitive sites (P-loop, switch I and II regions) is decreasing. Also, the mutation of Ala30 to Pro30 can cause notable flexibility variations in the sensitive sites. However, this kind of variations is dramatically reduced after binding with GTP. Such a remarkable feature is mainly caused by the water network rearrangements in the sensitive sites. These findings might be of use for revealing the profound mechanism of the displacements of Rab5a switch regions, as well as the mechanism of the GDP dissociation and GTP association.

  18. Analysis Insights, August 2015: Sustainable Transportation (Brochure), NREL (National Renewable Energy Laboratory)

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

    Analysis & Projections Glossary › FAQS › Overview Projection Data Monthly Short-Term Forecasts to 2012 Annual Projections to 2035 International Projections Analysis & Projections Most Requested All Reports Models & Documentation AEO Working Groups Purpose of Working Groups The Annual Energy Outlook, prepared by the U.S. Energy Information Administration (EIA), presents long-term projections of energy supply, demand, and prices, based on results from EIA's National Energy Modeling

  19. Analysis Insights: Energy Storage - Possibilities for Expanding Electric Grid Flexibility (Brochure), NREL (National Renewable Energy Laboratory)

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

    764 F E B R U A R Y 2 0 1 6 A N A LY S I S I N S I G H T S ENERGY STORAGE Possibilities for Expanding Electric Grid Flexibility POTENTIAL GRID APPLICATIONS STORAGE TECHNOLOGY CHARACTERISTICS 0.1 1 10 100 1000 Seconds Minutes Hours Days Generation Transmission & Distribution End Use E ciency 85-100% 70-85% 45-70% 30-45% Energy Management Operating & Ramping Reserves Frequency Response & Regulation Provide uninterruptable power supply-provide back-up power Optimize time of use retail

  20. Insight into organic reactions from the direct random phase approximation and its corrections

    SciTech Connect (OSTI)

    Ruzsinszky, Adrienn; Zhang, Igor Ying; Scheffler, Matthias

    2015-10-14

    The performance of the random phase approximation (RPA) and beyond-RPA approximations for the treatment of electron correlation is benchmarked on three different molecular test sets. The test sets are chosen to represent three typical sources of error which can contribute to the failure of most density functional approximations in chemical reactions. The first test set (atomization and n-homodesmotic reactions) offers a gradually increasing balance of error from the chemical environment. The second test set (Diels-Alder reaction cycloaddition = DARC) reflects more the effect of weak dispersion interactions in chemical reactions. Finally, the third test set (self-interaction error 11 = SIE11) represents reactions which are exposed to noticeable self-interaction errors. This work seeks to answer whether any one of the many-body approximations considered here successfully addresses all these challenges.

  1. Phase Stability of t;#8242;-Zirconia-Based Thermal Barrier Coatings: Mechanistic Insights

    SciTech Connect (OSTI)

    Krogstad, Jessica A.; Krmer, Stephan; Lipkin, Don M.; Johnson, Curtis A.; Mitchell, David R.G.; Cairney, Julie M.; Levi, Carlos G.

    2011-11-07

    The temperature capability of yttria-stabilized zirconia thermal barrier coatings (TBCs) is ultimately tied to the rate of evolution of the 'nontransformable' t' phase into a depleted tetragonal form predisposed to the monoclinic transformation on cooling. The t' phase, however, has been shown to decompose in a small fraction of the time necessary to form the monoclinic phase. Instead, a modulated microstructure consisting of a coherent array of Y-rich and Y-lean lamellar phases develops early in the process, with mechanistic features suggestive of spinodal decomposition. Coarsening of this microstructure leads to loss of coherency and ultimately transformation into the monoclinic form, making the kinetics of this process, and not the initial decomposition, the critical factor in determining the phase stability of TBCs. Transmission electron microscopy is shown to be essential not only for characterizing the microstructure but also for proper interpretation of X-ray diffraction analysis.

  2. New Insights into Reaction Mechanisms of Ethanol Steam Reforming on Co-ZrO2

    SciTech Connect (OSTI)

    Sun, Junming; Karim, Ayman M.; Mei, Donghai; Engelhard, Mark H.; Bao, Xinhe; Wang, Yong

    2015-01-01

    The reaction pathway of ethanol steam reforming on Co-ZrO2 has been identified and the active sites associated with each step are proposed. Ethanol is converted to acetaldehyde and then to acetone, followed by acetone steam reforming. More than 90% carbon was found to follow this reaction pathway. N2-Sorption, X-ray Diffraction (XRD), Temperature Programmed Reduction (TPR), in situ X-ray Photoelectron Spectroscopy (XPS), Transmission Electron Microscopy, as well as theoretical Density Functional Theory (DFT) calculations have been employed to identify the structure and functionality of the catalysts, which was further used to correlate their performance in ESR. It was found that metallic cobalt is mainly responsible for the acetone steam reforming reactions; while, CoO and basic sites on the support play a key role in converting ethanol to acetone via dehydrogenation and condensation/ketonization reaction pathways. The current work provides fundamental understanding of the ethanol steam reforming reaction mechanisms on Co-ZrO2 catalysts and sheds light on the rational design of selective and durable ethanol steam reforming catalysts.

  3. Predictions of the equation of state of cerium yield interesting insights into experimental results

    SciTech Connect (OSTI)

    Cherne, Frank J; Jensen, Brian J; Rigg, Paulo A; Elkin, Vyacheslav M

    2009-01-01

    There has been much interest in the past in understanding the dynamic properties of phase changing materials. In this paper we begin to explore the dynamic properties of the complex material of cerium. Cerium metal is a good candidate material to explore capabilities in determining a dynamic phase diagram on account of its low dynamic phase boundaries, namely, the {gamma}-{alpha}, and {alpha}-liquid phase boundaries. Here we present a combination of experimental results with calculated results to try to understand the dynamic behavior of the material. Using the front surface impact technique, we performed a series of experiments which displayed a rarefaction shock upon release. These experiments show that the reversion shock stresses occur at different magnitudes, allowing us to plot out the {gamma}-{alpha} phase boundary. Applying a multiphase equation of state a broader understanding of the experimental results will be discussed.

  4. Genome sequence analysis of the model grass Brachypodium distachyon: insights into grass genome evolution

    SciTech Connect (OSTI)

    Schulman, Al

    2009-08-09

    Three subfamilies of grasses, the Erhardtoideae (rice), the Panicoideae (maize, sorghum, sugar cane and millet), and the Pooideae (wheat, barley and cool season forage grasses) provide the basis of human nutrition and are poised to become major sources of renewable energy. Here we describe the complete genome sequence of the wild grass Brachypodium distachyon (Brachypodium), the first member of the Pooideae subfamily to be completely sequenced. Comparison of the Brachypodium, rice and sorghum genomes reveals a precise sequence- based history of genome evolution across a broad diversity of the grass family and identifies nested insertions of whole chromosomes into centromeric regions as a predominant mechanism driving chromosome evolution in the grasses. The relatively compact genome of Brachypodium is maintained by a balance of retroelement replication and loss. The complete genome sequence of Brachypodium, coupled to its exceptional promise as a model system for grass research, will support the development of new energy and food crops

  5. Metagenomic and metaproteomic insights into bacterial communities in leaf-cutter ant fungus gardens

    SciTech Connect (OSTI)

    Aylward, Frank O.; Burnum, Kristin E.; Scott, Jarrod J.; Suen, Garret; Tringe, Susannah G.; Adams, Sandra M.; Barry, Kerrie W.; Nicora, Carrie D.; Piehowski, Paul D.; Purvine, Samuel O.; Starrett, Gabriel J.; Goodwin, Lynne A.; Smith, Richard D.; Lipton, Mary S.; Currie, Cameron R.

    2012-09-01

    Herbivores gain access to nutrients stored in plant biomass largely by harnessing the metabolic activities of microbes. Leaf-cutter ants of the genus Atta are a hallmark example; these dominant Neotropical herbivores cultivate symbiotic fungus gardens on massive quantities of fresh plant forage. As the external digestive system of the ants, fungus gardens facilitate the production and sustenance of millions of workers in mature Atta colonies. Here we use metagenomic, and metaproteomic techniques to characterize the bacterial diversity and overall physiological potential of fungus gardens from two species of Atta. Our analysis of over 1.2 Gbp of community metagenomic sequence and three 16S pyrotag libraries reveals that, in addition to harboring the dominant fungal crop, these ecosystems contain abundant populations of Enterobacteriaceae, including the genera Enterobacter, Pantoea, Klebsiella, Citrobacter, and Escherichia. We show that these bacterial communities possess genes commonly associated with lignocellulose degradation, and likely participate in the processing of plant biomass. Additionally, we demonstrate that bacteria in these environments encode a diverse suite of biosynthetic pathways, and that they may enrich the nitrogen-poor forage of the ants with B-vitamins, amino acids, and proteins. These results are consistent with the hypothesis that fungus gardens are highly-specialized fungus-bacteria communities that efficiently convert plant material into usable energy for their ant hosts. Together with recent investigations into the microbial symbionts of vertebrates, our work underscores the importance of microbial communities to the ecology and evolution of herbivorous metazoans.

  6. Insights and Opportunities: Technologies, Policies, and Markets for Clean Energy Solutions (Presentation)

    SciTech Connect (OSTI)

    Arent, D.

    2009-11-01

    A presentation highlighting how strategic energy analysis can affect technologies, policies, and markets for clean energy solutions. This includes an overview of some of NREL's models and tools as well as results from laboratory analysis.

  7. Insights Gained for Updating an Analog I&C System to a Digital System

    SciTech Connect (OSTI)

    Adams, A.; Carte, N.; Hardesty, Duane; Hardin, LeRoy A; Wilson, Thomas L

    2012-01-01

    Licensees at both Nuclear Power Plants (NPPs) and Non-Power Reactors (NPRs) are increasing their use of state-of-the-art digital technology in instrumentation and control (I&C) systems because digital systems offer improved reactor control, information processing, and information storage over analog. Digital I&C systems can range from experimental systems for reactor control research (at NPRs), to measurement and display systems, to complete reactor console replacements. Because of the increasing difficulty in finding spare parts for their original analog I&C systems, many licensees have begun or have plans to upgrade, refurbish, or replace their old analog I&C systems with digital systems. The perception is that upgrading to a digital I&C system will solve all of a facility s obsolescence problems. However, licensees need to be aware of several issues associated with upgrading to a digital system including obsolescence of the digital system (hardware and software) because of the short product life cycle and the associated cost to acquire, store, and maintain a long-term supply of spare parts. Configuration management and cyber security are also vitally important for any upgrade. Further, it must be recognized that the introduction of software and microprocessors could create new failure mechanisms, such as software errors and increased susceptibility to electromagnetic interference. In fact, experience has shown that these failure mechanisms may cause the reactor to malfunction in a way not previously considered. Thus, a conversion from analog to digital I&C systems solves some problems while potentially introducing others. Recognition of the additional risks coupled with good design, engineering, review, and testing can identify and minimize these risks.

  8. New insights into water bonding during early tricalcium silicate hydration with quasielastic neutron scattering

    SciTech Connect (OSTI)

    Gutberlet, T.; Hilbig, H.; Beddoe, R.E.; Lohstroh, W.

    2013-09-15

    New information on the water bonding during the first 36 h of hydration of tricalcium silicate was obtained using the high neutron flux at the sample position of the time-of-flight spectrometer (TOFTOF), FRM II in Garching, Germany, together with {sup 29}Si NMR and X-ray diffraction measurements. A rapid increase in the amount of constrained water was observed at the beginning of the induction period. This is attributed to the formation of an early C-S-H with a large specific surface area (around 800 m{sup 2}/g). During subsequent hydration, the amount of constrained water, as given by the total surface area of the hydration products, is controlled by (a) the formation of new metastable early C-S-H which increases total surface area and (b) polymerisation processes which reduce total surface area. The relative contribution of these processes varies during hydration.

  9. Atomistic Insight on the Charging Energetics in Sub-nanometer Pore Supercacitors

    SciTech Connect (OSTI)

    Qiao, Rui; Huang, Jingsong; Sumpter, Bobby G; Meunier, Vincent; Feng, Guang

    2010-01-01

    Electrodes featuring sub-nanometer pores can significantly enhance the capacitance and energy density of supercapacitors. However, ions must pay an energy penalty to enter sub-nanometer pores as they have to shed part of their solvation shell. The magnitude of such energy penalty plays a key role in determining the accessibility and charging/discharging of these sub-nanometer pores. Here we report on the atomistic simulation of Na+ and Cl ions entering a polarizable slit pore with a width of 0.82 nm. We show that the free energy penalty for these ions to enter the pore is less than 14 kJ/mol for both Na+ and Cl ions. The surprisingly small energy penalty is caused by the van der Waals attractions between ion and pore walls, the image charge effects, the moderate (19-26%) de-hydration of the ions inside the pore, and the strengthened interactions between ions and their hydration water molecules in the sub-nanometer pore. The results provide strong impetus for further developing nanoporous electrodes featuring sub- nanometer pores.

  10. Microscopic Insights into the Electrochemical Behavior of Non-aqueous Electrolytes in Supercapacitors

    SciTech Connect (OSTI)

    Jiang, Deen; Wu, Jianzhong

    2013-01-01

    Electric double-layer capacitors (EDLC) are electrical devices that store energy by adsorption of ionic species at the inner surface of porous electrodes. Compared with aqueous electrolytes, ionic liquid and organic electrolytes have the advantage of larger potential windows, making them attractive for the next generation of EDLC with superior energy and power densities. The performance of both ionic liquid and organic electrolyte EDLC hinges on the judicious selection of the electrode pore size and the electrolyte composition that requires a comprehension of the charging behavior from a microscopic view. In this perspective, we discuss predictions from the classical density functional theory (CDFT) on the dependence of the capacitance on the pore size for ionic-liquid and organic-electrolyte EDLC. CDFT is applicable to electrodes with the pore size ranging from that below the ionic dimensionality to mesoscopic scales, thus unique for investigating the electrochemical behavior of the confined electrolytes for EDLC applications.

  11. Phosphoryl transfer reaction snapshots in crystals: Insights into the mechanism of protein kinase a catalytic subunit

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

    Das, Amit; Gerlits, Oksana O.; Heller, William T.; Kovalevskyi, Andrii Y.; Langan, Paul; Tian, Jianhui

    2015-06-19

    To study the catalytic mechanism of phosphorylation catalyzed by cAMP-dependent protein kinase (PKA) a structure of the enzyme-substrate complex representing the Michaelis complex is of specific interest as it can shed light on the structure of the transition state. However, all previous crystal structures of the Michaelis complex mimics of the PKA catalytic subunit (PKAc) were obtained with either peptide inhibitors or ATP analogs. Here we utilized Ca2+ ions and sulfur in place of the nucleophilic oxygen in a 20-residue pseudo-substrate peptide (CP20) and ATP to produce a close mimic of the Michaelis complex. In the ternary reactant complex, themore » thiol group of Cys-21 of the peptide is facing Asp-166 and the sulfur atom is positioned for an in-line phosphoryl transfer. Replacement of Ca2+ cations with Mg2+ ions resulted in a complex with trapped products of ATP hydrolysis: phosphate ion and ADP. As a result, the present structural results in combination with the previously reported structures of the transition state mimic and phosphorylated product complexes complete the snapshots of the phosphoryl transfer reaction by PKAc, providing us with the most thorough picture of the catalytic mechanism to date.« less

  12. §1603 Treasury Grant Expiration. Industry Insight on Financing and Market Implications

    SciTech Connect (OSTI)

    Mendelsohn, Michael; Harper, John

    2012-06-01

    This study explores the likely project financing and market impacts from the expiration of the §1603 Program.

  13. A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes

    Broader source: Energy.gov [DOE]

    Starting in 2012, researchers tried placing spotlights downwind from the 2.5-megawatt (MW) wind turbine in Rosemount, Minnesota. The research team was attempting to study turbulent airflow around a turbine in the field.

  14. CO oxidation on gold-supported iron oxides: New insights into strong oxide–metal interactions

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

    Yu, Liang; Liu, Yun; Yang, Fan; Evans, Jaime; Rodriguez, José A.; Liu, Ping

    2015-07-14

    Very active FeOx–Au catalysts for CO oxidation are obtained after depositing nanoparticles of FeO, Fe3O4, and Fe2O3 on a Au(111) substrate. Neither FeO nor Fe2O3 is stable under the reaction conditions. Under an environment of CO/O2, they undergo oxidation (FeO) or reduction (Fe2O3) to yield nanoparticles of Fe3O4 that are not formed in a bulk phase. Using a combined experimental and theoretical approach, we show a strong oxide–metal interaction (SOMI) between Fe3O4 nanostructures and Au(111), which gives the oxide special properties, allows the formation of an active phase, and provides a unique interface to facilitate a catalytic reaction. This workmore » highlights the important role that the SOMI can play in enhancing the catalytic performance of the oxide component in metal–oxide catalysts.« less

  15. Insights on proximity effect and multiphoton induced luminescence from gold nanospheres in far field optical microscopy

    SciTech Connect (OSTI)

    Borglin, Johan; Guldbrand, Stina; Evenbratt, Hanne; Kirejev, Vladimir; Ericson, Marica B.; Grönbeck, Henrik

    2015-12-07

    Gold nanoparticles can be visualized in far-field multiphoton laser-scanning microscopy (MPM) based on the phenomena of multiphoton induced luminescence (MIL). This is of interest for biomedical applications, e.g., for cancer diagnostics, as MPM allows for working in the near-infrared (NIR) optical window of tissue. It is well known that the aggregation of particles causes a redshift of the plasmon resonance, but its implications for MIL applying far-field MPM should be further exploited. Here, we explore MIL from 10 nm gold nanospheres that are chemically deposited on glass substrates in controlled coverage gradients using MPM operating in NIR range. The substrates enable studies of MIL as a function of inter-particle distance and clustering. It was shown that MIL was only detected from areas on the substrates where the particle spacing was less than one particle diameter, or where the particles have aggregated. The results are interpreted in the context that the underlying physical phenomenon of MIL is a sequential two-photon absorption process, where the first event is driven by the plasmon resonance. It is evident that gold nanospheres in this size range have to be closely spaced or clustered to exhibit detectable MIL using far-field MPM operating in the NIR region.

  16. Archaeofaunal insights on pinniped-human interactions in the northeastern Pacific

    SciTech Connect (OSTI)

    Gifford-Gonzales, D; Newsome, S; Koch, P; Guilderson, T; Snodgrass, J; Burton, R

    2004-02-07

    Human exploitation of pinnipeds has considerable antiquity but shows increasing impacts on population numbers in the Holocene. Pinnipeds are a rich source of fat as well as protein. A few well-documented cases of regional extirpation of seals and sea lions by non-industrial peoples exist. The northeastern Pacific region, from southern California to Alaska, has yielded archaeological evidence for distributions and abundances of eared seals that differs markedly from historically documented biogeography. This is especially true of the northern fur seal (Callorhinus ursinus), among the most common pinnipeds in many archaeological sites from the Santa Barbara Channel area through to Kodiak Islands. This chapter reviews contemporary eared seal biogeography, evidence for the earlier timing and extent, of occurrence of northern fur seals along the northeastern Pacific coast, zooarchaeological and isotopic evidence for their foraging and probable maintenance of rookeries in lower latitudes, and for their disappearance from the southernmost part of their ancient distribution well before European contact. It also reviews ongoing debates over the behavioral ecology of ancient fur seals and over humans role in contributing to their disappearance.

  17. EM Gains Insight from Germany on Salt-Based Repositories | Department...

    Broader source: Energy.gov (indexed) [DOE]

    Participants in the workshops in Germany toured Asse II, one of Germanys two ... Participants in the workshops in Germany toured Asse II, one of Germany's two salt-based ...

  18. Russias R&D for Low Energy Buildings: Insights for Cooperation with Russia

    SciTech Connect (OSTI)

    Schaaf, Rebecca E.; Evans, Meredydd

    2010-05-01

    Russian buildings, Russian buildings sector energy consumption. Russian government has made R&D investment a priority again. The government and private sector both invest in a range of building energy technologies. In particular, heating, ventilation and air conditioning, district heating, building envelope, and lighting have active technology research projects and programs in Russia.

  19. Spin pumping and inverse spin Hall effects-Insights for future...

    Office of Scientific and Technical Information (OSTI)

    in Ir and W using the conventional bilayer structures and discuss the self-induced voltage in a single layer of ferromagnetic permalloy. Finally, we extend our discussions to...

  20. Insights on postinjection-associated soot emissions in direct injection diesel engines

    SciTech Connect (OSTI)

    Arregle, Jean; Pastor, Jose V.; Lopez, J. Javier; Garcia, Antonio

    2008-08-15

    A comprehensive study was carried out in order to better understand combustion behavior in a direct injection diesel engine when using postinjections. More specifically, the aim of the study is twofold: (1) to better understand the mechanism of a postinjection to reduce soot and (2) to improve the understanding of the contribution of the postinjection combustion on the total soot emissions by looking at the effect of the postinjection timing variation and the postinjection mass variation on the soot emissions associated with the postinjection. The study is focused only on far postinjections, and the explored operating conditions include the use of EGR. The first objective was fulfilled analyzing some results from a previous work adding only a few complementary results. Concerning the second objective, the basic idea behind the analysis performed is the search of appropriate parameters physically linked to the processes under analysis. These parameters are found based on the state-of-the-art of diesel combustion. For the effect of the postinjection timing, the physical parameter found was the temperature of the unburned gases at the end of injection, T{sub ug{sub E}}{sub oI}. It was checked that a threshold level of T{sub ug{sub E}}{sub oI} ({proportional_to}700 K for the cases explored here) exists below which soot is unable to be formed, independently of the postinjection size, and the amount of soot increases as the temperature increases beyond this threshold. For the effect of the postinjection size, the physical parameter that was found was DoI/ACT (the ratio between the actual duration of injection and the time necessary for mixing - the apparent combustion time). This parameter can quantify when the postinjection is able to produce soot (the threshold value is {proportional_to}0.37 for the cases explored here), and the amount of soot produced increases as this parameter increases beyond this threshold value. A function containing these two parameters has been fitted to the experimental soot emissions associated with the postinjection obtained in many engine operating conditions, and the appropriate quality of the fit demonstrates that these two parameters explain the main behaviors of the soot emissions associated with a postinjection. (author)

  1. Metagenomic insights into evolution of heavy metal-contaminated groundwater microbial community

    SciTech Connect (OSTI)

    Hemme, C.L.; Deng, Y.; Gentry, T.J.; Fields, M.W.; Wu, L.; Barua, S.; Barry, K.; Green-Tringe, S.; Watson, D.B.; He, Z.; Hazen, T.C.; Tiedje, J.M.; Rubin, E.M.; Zhou, J.

    2010-07-01

    Understanding adaptation of biological communities to environmental change is a central issue in ecology and evolution. Metagenomic analysis of a stressed groundwater microbial community reveals that prolonged exposure to high concentrations of heavy metals, nitric acid and organic solvents ({approx}50 years) has resulted in a massive decrease in species and allelic diversity as well as a significant loss of metabolic diversity. Although the surviving microbial community possesses all metabolic pathways necessary for survival and growth in such an extreme environment, its structure is very simple, primarily composed of clonal denitrifying {gamma}- and {beta}-proteobacterial populations. The resulting community is overabundant in key genes conferring resistance to specific stresses including nitrate, heavy metals and acetone. Evolutionary analysis indicates that lateral gene transfer could have a key function in rapid response and adaptation to environmental contamination. The results presented in this study have important implications in understanding, assessing and predicting the impacts of human-induced activities on microbial communities ranging from human health to agriculture to environmental management, and their responses to environmental changes.

  2. Structural insights into the metabolism of 2-chlorodibenzofuran by an evolved biphenyl dioxygenase

    SciTech Connect (OSTI)

    Kumar, Pravindra; Mohammadi, Mahmood; Dhindwal, Sonali; Pham, Thi Thanh My; Bolin, Jeffrey T.; Sylvestre, Michel

    2012-06-28

    The biphenyl dioxygenase of Burkholderia xenovorans LB400 (BphAE{sub LB400}) is a Rieske-type oxygenase that catalyzes the stereospecific oxygenation of many heterocyclic aromatics including dibenzofuran. In a previous work, we evolved BphAE{sub LB400} and obtained BphAE{sub RR41}. This variant metabolizes dibenzofuran and 2-chlorodibenzofuran more efficiently than BphAE{sub LB400}. However, the regiospecificity of BphAE{sub RR41} toward these substrates differs. Dibenzofuran is metabolized principally through a lateral dioxygenation whereas 2-chlorodibenzofuran is metabolized principally through an angular dioxygenation. In order to explain this difference, we examined the crystal structures of both substrate-bound forms of BphAE{sub RR41} obtained under anaerobic conditions. This structure analysis, in combination with biochemical data for a Ser283Gly mutant provided evidences that the substrate is compelled to move after oxygen-binding in BphAE{sub RR41}:dibenzofuran. In BphAE{sub RR41}:2-chlorodibenzofuran, the chlorine atom is close to the side chain of Ser283. This contact is missing in the BphAE{sub RR41}:dibenzofuran, and strong enough in the BphAE{sub RR41}:2-chlorodibenzofuran to help prevent substrate movement during the catalytic reaction.

  3. Structural insights into the metabolism of 2-chlorodibenzofuran by an evolved biphenyl dioxygenase

    SciTech Connect (OSTI)

    Kumar, Pravindra; Mohammadi, Mahmood; Dhindwal, Sonali; Pham, Thi Thanh My; Bolin, Jeffrey T.; Sylvestre, Michel

    2012-05-18

    Highlights: Black-Right-Pointing-Pointer Regiospecificity of BphAE{sub RR41} toward dibenzofuran and 2-chlorodibenzofuran differs. Black-Right-Pointing-Pointer We compared the structures of the substrate-bound forms of the enzyme with both substrates. Black-Right-Pointing-Pointer Dibenzofuran is compelled to move during the catalytic reaction. Black-Right-Pointing-Pointer Ser283 contact with 2-chlorodibenzofuran helps prevent substrate movement during the reaction. -- Abstract: The biphenyl dioxygenase of Burkholderia xenovorans LB400 (BphAE{sub LB400}) is a Rieske-type oxygenase that catalyzes the stereospecific oxygenation of many heterocyclic aromatics including dibenzofuran. In a previous work, we evolved BphAE{sub LB400} and obtained BphAE{sub RR41}. This variant metabolizes dibenzofuran and 2-chlorodibenzofuran more efficiently than BphAE{sub LB400}. However, the regiospecificity of BphAE{sub RR41} toward these substrates differs. Dibenzofuran is metabolized principally through a lateral dioxygenation whereas 2-chlorodibenzofuran is metabolized principally through an angular dioxygenation. In order to explain this difference, we examined the crystal structures of both substrate-bound forms of BphAE{sub RR41} obtained under anaerobic conditions. This structure analysis, in combination with biochemical data for a Ser283Gly mutant provided evidences that the substrate is compelled to move after oxygen-binding in BphAE{sub RR41}:dibenzofuran. In BphAE{sub RR41}:2-chlorodibenzofuran, the chlorine atom is close to the side chain of Ser283. This contact is missing in the BphAE{sub RR41}:dibenzofuran, and strong enough in the BphAE{sub RR41}:2-chlorodibenzofuran to help prevent substrate movement during the catalytic reaction.

  4. CBP for Field Workers – Results and Insights from Three Usability and Interface Design Evaluations

    SciTech Connect (OSTI)

    Oxstrand, Johanna Helene; Le Blanc, Katya Lee; Bly, Aaron Douglas; Medema, Heather Dawne; Hill, Wyatt Orcutt

    2015-09-01

    Nearly all activities that involve human interaction with the systems in a nuclear power plant are guided by procedures. Even though the paper-based procedures (PBPs) currently used by industry have a demonstrated history of ensuring safety, improving procedure use could yield significant savings in increased efficiency as well as improved nuclear safety through human performance gains. The nuclear industry is constantly trying to find ways to decrease the human error rate, especially the human errors associated with procedure use. As a step toward the goal of improving procedure use and adherence, researchers in the Light-Water Reactor Sustainability (LWRS) Program, together with the nuclear industry, have been investigating the possibility and feasibility of replacing the current paper-based procedure process with a computer-based procedure (CBP) system. This report describes a field evaluation of new design concepts of a prototype computer-based procedure system.

  5. Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

    SciTech Connect (OSTI)

    Stuyver, T.; Fias, S. De Proft, F.; Geerlings, P.; Fowler, P. W.

    2015-03-07

    The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

  6. Promising Fuel Cycle Options for R&D - Results, Insights, and...

    Office of Scientific and Technical Information (OSTI)

    effort that further explores what, if any, benefits of TRU recycle (minor actinides in addition to plutonium recycle) may be in order to inform decisions on future R&D directions. ...

  7. New insights into the decay of ion waves to turbulence, ion heating, and soliton generation

    SciTech Connect (OSTI)

    Chapman, T. Banks, J. W.; Berger, R. L.; Cohen, B. I.; Williams, E. A.; Brunner, S.

    2014-04-15

    The decay of a single-frequency, propagating ion acoustic wave (IAW) via two-ion wave decay to a continuum of IAW modes is found to result in a highly turbulent plasma, ion soliton production, and rapid ion heating. Instability growth rates, thresholds, and sensitivities to plasma conditions are studied via fully kinetic Vlasov simulations. The decay rate of IAWs is found to scale linearly with the fundamental IAW potential amplitude ϕ{sub 1} for ZT{sub e}/T{sub i}≲20, beyond which the instability is shown to scale with a higher power of ϕ{sub 1}, where Z is the ion charge number and T{sub e} (T{sub i}) is the electron (ion) thermal temperature. The threshold for instability is found to be smaller by an order of magnitude than linear theory estimates. Achieving a better understanding of the saturation of stimulated Brillouin scatter levels observed in laser-plasma interaction experiments is part of the motivation for this study.

  8. First-principles insights into interaction of CO, NO, and HCN with Ag{sub 8}

    SciTech Connect (OSTI)

    Torbatian, Zahra; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)] [Department of Physics, Isfahan University of Technology, 84156-83111 Isfahan (Iran, Islamic Republic of)

    2014-02-28

    We use static as well as time-dependent first-principles computations to study interaction of the CO, NO, and HCN molecules with the Ag{sub 8} nanocluster. The many-body based GW correction is applied for accurate description of the highest occupied (HOMO) and the lowest unoccupied (LUMO) molecular orbital levels. It is argued that the adsorption of these molecules changes the stable structure of Ag{sub 8} from Td to the more chemically active D{sub 2d} symmetry. We discuss that the CO, NO, and HCN molecules prefer to adsorb on the atom of the cluster with significant contribution to both HOMO and LUMO, for the accomplishment of the required charge transfers in the systems. The charge back donation is found to leave an excess energy of about 110 meV on the NO molecular bond, evidencing potential application of silver clusters for NO reduction. It is argued that CO and specially NO exhibit strong physical interaction with the silver cluster and hence significantly modify the electronic and optical properties of the system, while HCN makes very week physical bonds with the cluster. The optical absorption spectra of the Ag{sub 8} cluster before and after molecule adsorption are computed and a nontrivial red shift is observed in the NO and HCN adsorbed clusters.

  9. The Cost of Jointness: Insights from Environmental Monitoring Systems in Low-Earth Orbit

    SciTech Connect (OSTI)

    Dwyer, Morgan Maeve

    2014-09-01

    This report summarizes the results of doctoral research that explored the cost impact of acquiring complex government systems jointly. The report begins by reviewing recent evidence that suggests that joint programs experience greater cost growth than non-joint programs. It continues by proposing an alternative approach for studying cost growth on government acquisition programs and demonstrates the utility of this approach by applying it to study the cost of jointness on three past programs that developed environmental monitoring systems for low-Earth orbit. Ultimately, the report concludes that joint programs' costs grow when the collaborating government agencies take action to retain or regain their autonomy. The report provides detailed qualitative and quantitative data in support of this conclusion and generalizes its findings to other joint programs that were not explicitly studied here. Finally, it concludes by presenting a quantitative model that assesses the cost impacts of jointness and by demonstrating how government agencies can more effectively architect joint programs in the future.

  10. Closer Look Reveals New Insights on Enzymatic Catalysts for H2 Production (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-01-01

    Researchers use spectroscopic tools to analyze H2 activation by [FeFe]-Hydrogenase HydA1 from Chlamydomonas reinhardtii.

  11. Insights from the operation of Solar One and their implications for future central receiver plants

    SciTech Connect (OSTI)

    Kolb, G.J.; Alpert, D.J. ); Lopez, C.W. )

    1991-01-01

    The Solar One Pilot Plant successfully demonstrated the feasibility of generating electricity with a solar central receiver power plant. During the six years the plant was operated, a great deal of data was collected relating to the efficiency and availability of the plant's various systems. This paper summarizes these statistics and compares them to goals developed by the Department of Energy. Based on this comparison, and recent research, the authors identify key improvements in the design and operation for future central receiver power plants. These improvements are expected to solve many of the performance problems encountered at Solar One. Projections of the cost of energy for these future plants are also presented.

  12. Structural insight into mechanism and diverse substrate selection strategy of L-ribulokinase

    SciTech Connect (OSTI)

    Agarwal R.; Swaminathan S.; Burley, S. K.

    2012-01-01

    The araBAD operon encodes three different enzymes required for catabolism of L-arabinose, which is one of the most abundant monosaccharides in nature. L-ribulokinase, encoded by the araB gene, catalyzes conversion of L-ribulose to L-ribulose-5-phosphate, the second step in the catabolic pathway. Unlike other kinases, ribulokinase exhibits diversity in substrate selectivity and catalyzes phosphorylation of all four 2-ketopentose sugars with comparable k{sub cat} values. To understand ribulokinase recognition and phosphorylation of a diverse set of substrates, we have determined the X-ray structure of ribulokinase from Bacillus halodurans bound to L-ribulose and investigated its substrate and ATP co-factor binding properties. The polypeptide chain is folded into two domains, one small and the other large, with a deep cleft in between. By analogy with related sugar kinases, we identified {sup 447}{und GG}LPQ{und K}{sup 452} as the ATP-binding motif within the smaller domain. L-ribulose binds in the cleft between the two domains via hydrogen bonds with the side chains of highly conserved Trp126, Lys208, Asp274, and Glu329 and the main chain nitrogen of Ala96. The interaction of L-ribulokinase with L-ribulose reveals versatile structural features that help explain recognition of various 2-ketopentose substrates and competitive inhibition by L-erythrulose. Comparison of our structure to that of the structures of other sugar kinases revealed conformational variations that suggest domain-domain closure movements are responsible for establishing the observed active site environment.

  13. Genome Annotation Provides Insight into Carbon Monoxide and Hydrogen Metabolism in Rubrivivax gelatinosus

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

    Wawrousek, Karen; Noble, Scott; Korlach, Jonas; Chen, Jin; Eckert, Carrie; Yu, Jianping; Maness, Pin-Ching

    2014-12-05

    In this article, we report here the sequencing and analysis of the genome of the purple non-sulfur photosynthetic bacterium Rubrivivax gelatinosus CBS. This microbe is a model for studies of its carboxydotrophic life style under anaerobic condition, based on its ability to utilize carbon monoxide (CO) as the sole carbon substrate and water as the electron acceptor, yielding CO2 and H2 as the end products. The CO-oxidation reaction is known to be catalyzed by two enzyme complexes, the CO dehydrogenase and hydrogenase. As expected, analysis of the genome of Rx. gelatinosus CBS reveals the presence of genes encoding both enzymemore » complexes. The CO-oxidation reaction is CO-inducible, which is consistent with the presence of two putative CO-sensing transcription factors in its genome. Genome analysis also reveals the presence of two additional hydrogenases, an uptake hydrogenase that liberates the electrons in H2 in support of cell growth, and a regulatory hydrogenase that senses H2 and relays the signal to a two-component system that ultimately controls synthesis of the uptake hydrogenase. The genome also contains two sets of hydrogenase maturation genes which are known to assemble the catalytic metallocluster of the hydrogenase NiFe active site. Finally and collectively, the genome sequence and analysis information reveals the blueprint of an intricate network of signal transduction pathways and its underlying regulation that enables Rx. gelatinosus CBS to thrive on CO or H2 in support of cell growth.« less

  14. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

    SciTech Connect (OSTI)

    Chen Shilu; Fang Weihai

    2009-08-07

    In the present paper we report a theoretical study on mechanistic photodissociation of acetaldehyde (CH{sub 3}CHO). Stationary structures for H{sub 2} and CO eliminations in the ground state (S{sub 0}) have been optimized with density functional theory method, which is followed by the intrinsic reaction coordinate and ab initio molecular dynamics calculations to confirm the elimination mechanism. Equilibrium geometries, transition states, and intersection structures for the C-C and C-H dissociations in excited states were determined by the complete-active-space self-consistent field (CASSCF) method. Based on the CASSCF optimized structures, the potential energy profiles for the dissociations were refined by performing the single-point calculations using the multireference configuration interaction method. Upon the low-energy irradiation of CH{sub 3}CHO (265 nm<{lambda}<318 nm), the T{sub 1} C-C bond fission following intersystem crossing from the S{sub 1} state is the predominant channel and the minor channel, the ground-state elimination to CH{sub 4}+CO after internal conversion (IC) from S{sub 1} to S{sub 0}, could not be excluded. With the photon energy increasing, another pathway of IC, achieved via an S{sub 1}/S{sub 0} intersection point resulting from the S{sub 1} C-C bond fission, becomes accessible and increases the yield of CH{sub 4}+CO.

  15. The role of gut microbiota in fetal methylmercury exposure: Insights from a pilot study

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

    Rothenberg, Sarah E.; Keiser, Sharon; Ajami, Nadim J.; Wong, Matthew C.; Gesell, Jonathan; Petrosino, Joseph F.; Johs, Alexander

    2016-02-01

    The mechanisms by which gut microbiota contribute to methylmercury metabolism remain unclear. Among a cohort of pregnant mothers, the main objectives of our pilot study were to determine 1) associations between gut microbiota and mercury concentrations in biomarkers (stool, hair and cord blood) and 2) the contributions of gut microbial mercury methylation/demethylation to stool methylmercury. Moreover, for pregnant women (36-39 weeks gestation, n=17) donated hair and stool specimens, and cord blood was collected for a subset (n=7). The diversity of gut microbiota was determined using 16S rRNA gene profiling (n=17). For 6 stool samples with highest/lowest methylmercury concentrations, metagenomic wholemore » genome shotgun sequencing was employed to search for one mercury methylation gene (hgcA), and two mer operon genes involved in methylmercury detoxification (merA and merB). There were seventeen bacterial genera that were significantly correlated (increasing or decreasing) with stool methylmercury, stool inorganic mercury, or hair total mercury; however, aside from one genus, there was no overlap between biomarkers. No definitive matches for hgcA or merB, while merA were detected at low concentrations in all six samples. Proportional differences in stool methylmercury were not likely attributed to gut microbiota through methylation/demethylation. Gut microbiota potentially altered methylmercury metabolism using indirect pathways.« less

  16. Structure of an aprataxin?DNA complex with insights into AOA1 neurodegenerative disease

    SciTech Connect (OSTI)

    Tumbale, Percy; Appel, C. Denise; Kraehenbuehl, Rolf; Robertson, Patrick D.; Williams, Jessica S.; Krahn, Joe; Ahel, Ivan; Williams, R. Scott (NIEHS); (Manchester)

    2012-09-17

    DNA ligases finalize DNA replication and repair through DNA nick-sealing reactions that can abort to generate cytotoxic 5'-adenylation DNA damage. Aprataxin (Aptx) catalyzes direct reversal of 5'-adenylate adducts to protect genome integrity. Here the structure of a Schizosaccharomyces pombe Aptx-DNA-AMP-Zn{sup 2+} complex reveals active site and DNA interaction clefts formed by fusing a histidine triad (HIT) nucleotide hydrolase with a DNA minor groove-binding C{sub 2}HE zinc finger (Znf). An Aptx helical 'wedge' interrogates the base stack for sensing DNA ends or DNA nicks. The HIT-Znf, the wedge and an '[F/Y]PK' pivot motif cooperate to distort terminal DNA base-pairing and direct 5'-adenylate into the active site pocket. Structural and mutational data support a wedge-pivot-cut HIT-Znf catalytic mechanism for 5'-adenylate adduct recognition and removal and suggest that mutations affecting protein folding, the active site pocket and the pivot motif underlie Aptx dysfunction in the neurodegenerative disorder ataxia with oculomotor apraxia 1 (AOA1).

  17. Human Factors Engineering (HFE) insights for advanced reactors based upon operating experience

    SciTech Connect (OSTI)

    Higgins, J.; Nasta, K.

    1997-01-01

    The NRC Human Factors Engineering Program Review Model (HFE PRM, NUREG-0711) was developed to support a design process review for advanced reactor design certification under 10CFR52. The HFE PRM defines ten fundamental elements of a human factors engineering program. An Operating Experience Review (OER) is one of these elements. The main purpose of an OER is to identify potential safety issues from operating plant experience and ensure that they are addressed in a new design. Broad-based experience reviews have typically been performed in the past by reactor designers. For the HFE PRM the intent is to have a more focussed OER that concentrates on HFE issues or experience that would be relevant to the human-system interface (HSI) design process for new advanced reactors. This document provides a detailed list of HFE-relevant operating experience pertinent to the HSI design process for advanced nuclear power plants. This document is intended to be used by NRC reviewers as part of the HFE PRM review process in determining the completeness of an OER performed by an applicant for advanced reactor design certification. 49 refs.

  18. Mechanistic Insights into the Structure-Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts

    SciTech Connect (OSTI)

    Cai, Qiuxia; Wang, Jianguo; Wang, Yang-Gang; Mei, Donghai

    2015-11-01

    The effects of structure and size on the selectivity of catalytic furfural conversion over supported Pt catalysts in the presence of hydrogen have been studied using first principles density functional theory (DFT) calculations and microkinetic modeling. Four Pt model systems, i.e., periodic Pt(111), Pt(211) surfaces, as well as small nanoclusters (Pt13 and Pt55) are chosen to represent the terrace, step, and corner sites of Pt nanoparticles. Our DFT results show that the reaction routes for furfural hydrogenation and decarbonylation are strongly dependent on the type of reactive sites, which lead to the different selectivity. On the basis of the size-dependent site distribution rule, we correlate the site distributions as a function of the Pt particle size. Our microkinetic results indicate the critical particle size that controls the furfural selectivity is about 1.0 nm, which is in good agreement with the reported experimental value under reaction conditions. This work was supported by National Basic Research Program of China (973 Program) (2013CB733501) and the National Natural Science Foundation of China (NSFC-21306169, 21176221, 21136001, 21101137 and 91334103). This work was also partially supported by the US Department of Energy (DOE), the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. Computing time was granted by the grand challenge of computational catalysis of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOEs Office of Biological and Environmental Research.

  19. Porosity of coal and shale: Insights from gas adsorption and SANS/USANS techniques

    SciTech Connect (OSTI)

    Mastalerz, Maria; He, Lilin; Melnichenko, Yuri B; Rupp, John A

    2012-01-01

    Two Pennsylvanian coal samples (Spr326 and Spr879-IN1) and two Upper Devonian-Mississippian shale samples (MM1 and MM3) from the Illinois Basin were studied with regard to their porosity and pore accessibility. Shale samples are early mature stage as indicated by vitrinite reflectance (R{sub o}) values of 0.55% for MM1 and 0.62% for MM3. The coal samples studied are of comparable maturity to the shale samples, having vitrinite reflectance of 0.52% (Spr326) and 0.62% (Spr879-IN1). Gas (N{sub 2} and CO{sub 2}) adsorption and small-angle and ultrasmall-angle neutron scattering techniques (SANS/USANS) were used to understand differences in the porosity characteristics of the samples. The results demonstrate that there is a major difference in mesopore (2-50 nm) size distribution between the coal and shale samples, while there was a close similarity in micropore (<2 nm) size distribution. Micropore and mesopore volumes correlate with organic matter content in the samples. Accessibility of pores in coal is pore-size specific and can vary significantly between coal samples; also, higher accessibility corresponds to higher adsorption capacity. Accessibility of pores in shale samples is low.

  20. Closer Look Reveals New Insights on Enzymatic Catalysts for H2...

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

    access to catalytically relevant intermedi- ates that were not detected in previous studies focused on more complex enzymes isolated from bacteria. Uncovering the mechanistic...

  1. New insights into microbial responses to oil spills from the Deepwater Horizon incident

    SciTech Connect (OSTI)

    Mason, O.U.; Hazen, T.C.

    2011-06-15

    On April 20, 2010, a catastrophic eruption of methane caused the Deepwater Horizon exploratory drill rig drilling the Macondo Well in Mississippi Canyon Block 252 (MC252) to explode. The Deepwater Horizon oil spill was unprecendeted for several reasons: the volume of oil released; the spill duration; the well depth; the distance from the shore-line (77 km or about 50 miles); the type of oil (light crude); and the injection of dispersant directly at the wellhead. This study clearly demonstrated that there was a profound and significant response by certain members of the in situ microbial community in the deep-sea in the Gulf of Mexico. In particular putative hydrocarbon degrading Bacteria appeared to bloom in response to the Deepwater Horizon oil spill, even though the temperature at these depths is never >5 C. As the plume aged the shifts in the microbial community on a temporal scale suggested that different, yet metabolically important members of the community were able to respond to a myriad of plume constituents, e.g. shifting from propane/ethane to alkanes and finally to methane. Thus, the biodegradation of hydrocarbons in the plume by Bacteria was a highly significant process in the natural attenuation of many compounds released during the Deepwater Horizon oil spill.

  2. New Insight on a Familiar Glow | U.S. DOE Office of Science ...

    Office of Science (SC) Website

    Researchers discovered how green fluorescent proteins (center) react with water (shown around the edges of the protein). The water stabilizes the protein's glow. The green glow ...

  3. INSIGHTS FROM LABORATORY AND AIRBORNE BRDF MEASUREMENTS FOR SATELLITE REMOTE SENSING

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

    ON THE COVER: The cover re ects this document's focus on ASC Program sta . The pyramid of pictures symbolically captures the main idea in one of the sta size estimation methods described herein, namely, that the program's technical sta in key areas is composed of a hierarchy of skill and experience levels. New sta , who may be experts in one speci c area, evolve though experience and mentoring to develop broader expertise over time, culminating in a few seasoned experts with knowledge and

  4. Prokaryotic diversity, distribution, and insights into their role in biogeochemical cycling in marine basalts

    SciTech Connect (OSTI)

    Mason, Olivia U.; Di Meo-Savoie, Carol A.; Van Nostrand, Joy D.; Zhou, Jizhong; Fisk, Martin R.; Giovannoni, Stephen J.

    2008-09-30

    We used molecular techniques to analyze basalts of varying ages that were collected from the East Pacific Rise, 9 oN, from the rift axis of the Juan de Fuca Ridge, and from neighboring seamounts. Cluster analysis of 16S rDNA Terminal Restriction Fragment Polymorphism data revealed that basalt endoliths are distinct from seawater and that communities clustered, to some degree, based on the age of the host rock. This age-based clustering suggests that alteration processes may affect community structure. Cloning and sequencing of bacterial and archaeal 16S rRNA genes revealed twelve different phyla and sub-phyla associated with basalts. These include the Gemmatimonadetes, Nitrospirae, the candidate phylum SBR1093 in the c, andin the Archaea Marine Benthic Group B, none of which have been previously reported in basalts. We delineated novel ocean crust clades in the gamma-Proteobacteria, Planctomycetes, and Actinobacteria that are composed entirely of basalt associated microflora, and may represent basalt ecotypes. Finally, microarray analysis of functional genes in basalt revealed that genes coding for previously unreported processes such as carbon fixation, methane-oxidation, methanogenesis, and nitrogen fixation are present, suggesting that basalts harbor previously unrecognized metabolic diversity. These novel processes could exert a profound influence on ocean chemistry.

  5. Insights into the phylogeny and coding potential of microbial dark matter

    SciTech Connect (OSTI)

    Rinke, Christian; Schwientek, Patrick; Sczyrba, Alexander; Ivanova, Natalia N.; Anderson, Iain J.; Cheng, Jan-Fang; Darling, Aaron; Malfatti, Stephanie; Swan, Brandon K.; Gies, Esther A.; Dodsworth, Jeremy A.; Hedlund, Brian P.; Tsiamis, George; Sievert, Stefan M.; Liu, Wen-Tso; Eisen, Jonathan A.; Hallam, Steven J.; Kyrpides, Nikos C.; Stepanauskas, Ramunas; Rubin, Edward M.; Hugenholtz, Philip; Woyke, Tanja

    2013-07-01

    Genome sequencing enhances our understanding of the biological world by providing blueprints for the evolutionary and functional diversity that shapes the biosphere. However, microbial genomes that are currently available are of limited phylogenetic breadth, owing to our historical inability to cultivate most microorganisms in the laboratory. We apply single-cell genomics to target and sequence 201 uncultivated archaeal and bacterial cells fromnine diverse habitats belonging to 29 major mostly uncharted branches of the tree of life, so-called microbial dark matter. With this additional genomic information, we are able to resolve many intra- and inter-phylum-level relationships and to propose two new superphyla. We uncover unexpected metabolic features that extend our understanding of biology and challenge established boundaries between the three domains of life. These include a novel amino acid use for the opal stop codon, an archaeal-type purine synthesis in Bacteria and complete sigma factors in Archaea similar to those in Bacteria. The single-cell genomes also served to phylogenetically anchor up to 20percent of metagenomic reads in some habitats, facilitating organism-level interpretation of ecosystem function. This study greatly expands the genomic representation of the tree of life and provides a systematic step towards a better understanding of biological evolution on our planet.

  6. Sue Cange Provides Insight on Oak Ridge’s Cleanup Progress, Partnerships

    Broader source: Energy.gov [DOE]

    OAK RIDGE, Tenn. – Sue Cange, manager for the Oak Ridge Office of Environmental Management, is responsible for safely executing the environmental cleanup of the Oak Ridge Reservation.

  7. Mechanism of Proton Transport in Proton Exchange Membranes: Insights from Computer Simulation

    SciTech Connect (OSTI)

    Gregory A. Voth

    2010-11-30

    The solvation and transport of hydrated protons in proton exchange membranes (PEMs) such as NafionTM will be described using a novel multi-state reactive molecular dynamics (MD) approach, combined with large scale MD simulation to help probe various PEM morphological models. The multi-state MD methodology allows for the treatment of explicit (Grotthuss) proton shuttling and charge defect delocalization which, in turn, can strongly influence the properties of the hydrated protons in various aqueous and complex environments. A significant extension of the methodology to treat highly acidic (low pH) environments such as the hydrophilic domains of a PEM will be presented. Recent results for proton solvation and transport in NafionTM will be described which reveal the significant role of Grotthuss shuttling and charge defect delocalization on the excess proton solvation structures and transport properties. The role of PEM hydration level and morphology on these properties will also be described.

  8. Insights into the respiratory tract microbiota of patients with cystic fibrosis during early Pseudomonas aeruginosa colonization

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

    Keravec, Marlène; Mounier, Jérôme; Prestat, Emmanuel; Vallet, Sophie; Jansson, Janet K.; Burgaud, Gaëtan; Rosec, Sylvain; Gouriou, Stéphanie; Rault, Gilles; Coton, Emmanuel; et al

    2015-08-09

    Pseudomonas aeruginosa plays a major role in cystic fibrosis (CF) progression. Therefore, it is important to understand the initial steps of P. aeruginosa infection. The structure and dynamics of CF respiratory tract microbial communities during the early stages of P. aeruginosa colonization were characterized by pyrosequencing and cloning-sequencing. The respiratory microbiota showed high diversity, related to the young age of the CF cohort (mean age 10 years). Wide inter- and intra-individual variations were revealed. A common core microbiota of 5 phyla and 13 predominant genera was found, the majority of which were obligate anaerobes. A few genera were significantly moremore » prevalent in patients never infected by P. aeruginosa. Persistence of an anaerobic core microbiota regardless of P. aeruginosa status suggests a major role of certain anaerobes in the pathophysiology of lung infections in CF. Some genera may be potential biomarkers of pulmonary infection state.« less

  9. New insights of asteroid 4179 Toutatis using China Chang'e-2 close flyby optical measurements

    SciTech Connect (OSTI)

    Bu, Yanlong; Tang, Geshi; Cao, Jianfeng; Hu, Songjie; Yang, Cheng; Liu, Chuankai; Di, KaiChang; Xu, Bin; Liu, Bin; Fa, Wenzhe; Hu, Tianjiang; Ding, Chibiao E-mail: tanggeshi@bacc.org.cn

    2015-01-01

    The mysteries of near-Earth asteroid 4179 Toutatis have been more comprehensively unveiled by analyzing the optical images taken during the Chang'e-2 flyby in 2012. Compared with previous works, this paper concentrates on the photogrammetric relation between the Chang'e-2 spacecraft and Toutatis and the imaging shadow effect during the flyby. Accurate models of imaging and optical measurements are developed to study Toutatis's dimensions and rotational state at the time of imaging. As the illumination study shows, the shadowed region perpendicular to the long axis accounts for 27.78% of the Toutatis images, while the long axis of the body is fully captured. With a compensation on the shadow effect, the optical measurements reveal that Toutatis's long axis is 4354 56 m, the maximum length is 4391 56 m, and the spatial orientation described with the angles of direction cosine during the flyby is (126.13 0.29, 122.98 0.21, 126.63 0.46). Furthermore, a new triaxial ellipsoid of 4354 1835 2216 m and a volume of 7.5158 km{sup 3} are proposed based on the previous Toutatis shape model. The effectiveness of the proposed method is validated, since typical features such as the neck and endpoints agree well with the results simultaneously observed by the ground radar. Moreover, it also potentially provides a feasible approach to precisely calculate the spin period of Toutatis.

  10. An insight into actual energy use and its drivers in high-performance buildings

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

    Li, Cheng; Hong, Tianzhen; Yan, Da

    2014-07-12

    Using portfolio analysis and individual detailed case studies, we studied the energy performance and drivers of energy use in 51 high-performance office buildings in the U.S., Europe, China, and other parts of Asia. Portfolio analyses revealed that actual site energy use intensity (EUI) of the study buildings varied by a factor of as much as 11, indicating significant variation in real energy use in HPBs worldwide. Nearly half of the buildings did not meet the American Society of Heating, Refrigerating, and Air Conditioning Engineers (ASHRAE) Standard 90.1-2004 energy target, raising questions about whether a building’s certification as high performing accuratelymore » indicates that a building is energy efficient and suggesting that improvement in the design and operation of HPBs is needed to realize their energy-saving potential. We studied the influence of climate, building size, and building technologies on building energy performance and found that although all are important, none are decisive factors in building energy use. EUIs were widely scattered in all climate zones. There was a trend toward low energy use in small buildings, but the correlation was not absolute; some small HPBs exhibited high energy use, and some large HPBs exhibited low energy use. We were unable to identify a set of efficient technologies that correlated directly to low EUIs. In two case studies, we investigated the influence of occupant behavior as well as operation and maintenance on energy performance and found that both play significant roles in realizing energy savings. We conclude that no single factor determines the actual energy performance of HPBs, and adding multiple efficient technologies does not necessarily improve building energy performance; therefore, an integrated design approach that takes account of climate, technology, occupant behavior, and operations and maintenance practices should be implemented to maximize energy savings in HPBs. As a result, these findings are intended to help architects, engineers, operators, and policy makers improve the design and operation of HPBs.« less

  11. Three-dimensional simulations of National Ignition Facility implosions: Insight into experimental observables

    SciTech Connect (OSTI)

    Spears, Brian K. Munro, David H.; Sepke, Scott; Caggiano, Joseph; Clark, Daniel; Hatarik, Robert; Kritcher, Andrea; Sayre, Daniel; Yeamans, Charles; Knauer, James; Hilsabeck, Terry; Kilkenny, Joe

    2015-05-15

    We simulate in 3D both the hydrodynamics and, simultaneously, the X-ray and neutron diagnostic signatures of National Ignition Facility (NIF) implosions. We apply asymmetric radiation drive to study the impact of low mode asymmetry on diagnostic observables. We examine X-ray and neutron images as well as neutron spectra for these perturbed implosions. The X-ray images show hot spot evolution on small length scales and short time scales, reflecting the incomplete stagnation seen in the simulation. The neutron images show surprising differences from the X-ray images. The neutron spectra provide additional measures of implosion asymmetry. Flow in the hot spot alters the neutron spectral peak, namely, the peak location and width. The changes in the width lead to a variation in the apparent temperature with viewing angle that signals underlying hot spot asymmetry. We compare our new expectations based on the simulated data with NIF data. We find that some recent cryogenic layered experiments show appreciable temperature anisotropy indicating residual flow in the hot spot. We also find some trends in the data that do not reflect our simulation and theoretical understanding.

  12. Insights into the single cell draft genome of “Candidatus Achromatium palustre”

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

    Salman, Verena; Berben, Tom; Bowers, Robert M.; Woyke, Tanja; Teske, Andreas; Angert, Esther R.

    2016-03-23

    "Candidatus Achromatium palustre" was recently described as the first marine representative of the Achromatium spp. in the Thiotrichaceae - a sister lineage to the Chromatiaceae in the Gammaproteobacteria. Achromatium spp. belong to the group of large sulfur bacteria as they can grow to nearly 100 mu m in size and store elemental sulfur (S-0) intracellularly. As a unique feature, Achromatium spp. can accumulate colloidal calcite (CaCO3) inclusions in great amounts. Currently, both process and function of calcite accumulation in bacteria is unknown, and all Achromatium spp. are uncultured. Recently, three single-cell draft genomes of Achromatium spp. from a brackish mineralmore » spring were published, and here we present the first draft genome of a single "Candidatus Achromatium palustre" cell collected in the sediments of the Sippewissett Salt Marsh, Cape Cod, MA. Our draft dataset consists of 3.6 Mbp, has a G + C content of 38.1 % and is nearly complete (83 %). In conclusion, the next closest relative to the Achromatium spp. genomes is Thiorhodovibrio sp. 907 of the family Chromatiaceae, containing phototrophic sulfide-oxidizing bacteria.« less

  13. Personal Insights and Anecdotes about the Weatherization Assistance Program Process Field Study

    SciTech Connect (OSTI)

    Treitler, Inga

    2014-09-01

    The present report is based on the research conducted for the Process Field Study between March and September 2011. The Process Field Study documents how Weatherization Assistance Program (WAP) services were delivered to clients, and the quality with which those services were delivered. The assessments were conducted by visiting 19 agencies in 19 states around the country interviewing agency managers, staff, and contractors; observing program intake along, with 43 audits, 45 measure installation and 37 final inspections; and conducting debriefing interviews with clients and weatherization staff following the observation of service delivery. In this report, we turn to detailed observations of a few field interactions. The client stories from our observations illustrate some of the ways clients and crew interact to build the success of the program, but shows there will always be unanticipated obstacles to building trust and getting the program to the public. Stories of staff and crew career paths indicate that weatherization technology and techniques are being learned and used by technicians out of the new home construction industry and that their new knowledge provides them with technical tools and methods that many hope to take back into the construction industry if and when they return. This report is organized according to the four stages of weatherization: intake, audit, installation, and inspection. It contributes to our understanding of the area where policy, environment, culture, and individual decisions influence social innovation. The anecdotes reveal the realities of implementing programs for the benefit of the greater good at minimal cost and sacrifice in times of ever restricting budgets. As the authors revisited their field notes and compiled memorable narratives to communicate the essence of the weatherization experience, they identified three key takeaways that summarize the major issues. First, in WAP as in all services there will always be challenges to reaching the community needing to be served. Second, crew and staff learn new skills and gain experience that can be and are applied in jobs elsewhere. Finally, in the best cases, changes from the weatherization experience permeate communities in unanticipated ways.

  14. Metagenomic insights into evolution of a heavy metal-contaminated groundwater microbial community

    SciTech Connect (OSTI)

    Hemme, Christopher; Deng, Ye; Gentry, Terry; Fields, Matthew Wayne; Wu, Liyou; Barua, Soumitra; Barry, Kerry; Green-Tringe, Susannah; Watson, David B; He, Zhili; Hazen, Terry; Tiedje, James M.; Rubin, Edward M.; Zhou, Jizhong

    2010-02-01

    Understanding adaptation of biological communities to environmental change is a central issue in ecology and evolution. Metagenomic analysis of a stressed groundwater microbial community reveals that prolonged exposure to high concentrations of heavy metals, nitric acid and organic solvents (~50 years) has resulted in a massive decrease in species and allelic diversity as well as a significant loss of metabolic diversity. Although the surviving microbial community possesses all metabolic pathways necessary for survival and growth in such an extreme environment, its structure is very simple, primarily composed of clonal denitrifying - and -proteobacterial populations. The resulting community is overabundant in key genes conferring resistance to specific stresses including nitrate, heavy metals and acetone. Evolutionary analysis indicates that lateral gene transfer could have a key function in rapid response and adaptation to environmental contamination. The results presented in this study have important implications in understanding, assessing and predicting the impacts of human-induced activities on microbial communities ranging from human health to agriculture to environmental management, and their responses to environmental changes.

  15. Promising Fuel Cycle Options for R&D - Results, Insights, and...

    Office of Scientific and Technical Information (OSTI)

    Development Program conducted a detailed evaluation and screening of nuclear fuel cycles. ... Resource Relation: Conference: International Congress on Advances in Nuclear Power Plants ...

  16. A Korarchael Genome Reveals Insights into the Evolution of the Archaea

    SciTech Connect (OSTI)

    Lapidus, Alla; Elkins, James G.; Podar, Mircea; Graham, David E.; Makarova, Kira S.; Wolf, Yuri; Randau, Lennart; Hedlund, Brian P.; Brochier-Armanet, Celine; Kunin, Victor; Anderson, Iain; Lapidus, Alla; Goltsman, Eugene; Barry, Kerrie; Koonin, Eugene V.; Hugenholtz, Phil; Kyrpides, Nikos; Wanner, Gerhard; Richardson, Paul; Keller, Martin; Stetter, Karl O.

    2008-01-07

    The candidate division Korarchaeota comprises a group of uncultivated microorganisms that, by their small subunit rRNA phylogeny, may have diverged early from the major archaeal phyla Crenarchaeota and Euryarchaeota. Here, we report the initial characterization of a member of the Korarchaeota with the proposed name, ?Candidatus Korarchaeum cryptofilum,? which exhibits an ultrathin filamentous morphology. To investigate possible ancestral relationships between deep-branching Korarchaeota and other phyla, we used whole-genome shotgun sequencing to construct a complete composite korarchaeal genome from enriched cells. The genome was assembled into a single contig 1.59 Mb in length with a G + C content of 49percent. Of the 1,617 predicted protein-coding genes, 1,382 (85percent) could be assigned to a revised set of archaeal Clusters of Orthologous Groups (COGs). The predicted gene functions suggest that the organism relies on a simple mode of peptide fermentation for carbon and energy and lacks the ability to synthesize de novo purines, CoA, and several other cofactors. Phylogenetic analyses based on conserved single genes and concatenated protein sequences positioned the korarchaeote as a deep archaeal lineage with an apparent affinity to the Crenarchaeota. However, the predicted gene content revealed that several conserved cellular systems, such as cell division, DNA replication, and tRNA maturation, resemble the counterparts in the Euryarchaeota. In light of the known composition of archaeal genomes, the Korarchaeota might have retained a set of cellular features that represents the ancestral archaeal form.

  17. Insights for aging management of light water reactor components: Metal containments. Volume 5

    SciTech Connect (OSTI)

    Shah, V.N.; Sinha, U.P.; Smith, S.K.

    1994-03-01

    This report evaluates the available technical information and field experience related to management of aging damage to light water reactor metal containments. A generic aging management approach is suggested for the effective and comprehensive aging management of metal containments to ensure their safe operation. The major concern is corrosion of the embedded portion of the containment vessel and detection of this damage. The electromagnetic acoustic transducer and half-cell potential measurement are potential techniques to detect corrosion damage in the embedded portion of the containment vessel. Other corrosion-related concerns include inspection of corrosion damage on the inaccessible side of BWR Mark I and Mark II containment vessels and corrosion of the BWR Mark I torus and emergency core cooling system piping that penetrates the torus, and transgranular stress corrosion cracking of the penetration bellows. Fatigue-related concerns include reduction in the fatigue life (a) of a vessel caused by roughness of the corroded vessel surface and (b) of bellows because of any physical damage. Maintenance of surface coatings and sealant at the metal-concrete interface is the best protection against corrosion of the vessel.

  18. Insights into dynamic processes of cations in pyrochlores and other complex oxides

    SciTech Connect (OSTI)

    Uberuaga, Blas Pedro; Perriot, Romain

    2015-08-26

    Complex oxides are critical components of many key technologies, from solid oxide fuel cells and superionics to inert matrix fuels and nuclear waste forms. In many cases, understanding mass transport is important for predicting performance and, thus, extensive effort has been devoted to understanding mass transport in these materials. However, most work has focused on the behavior of oxygen while cation transport has received relatively little attention, even though cation diffusion is responsible for many phenomena, including sintering, radiation damage evolution, and deformation processes. Here, we use accelerated molecular dynamics simulations to examine the kinetics of cation defects in one class of complex oxides, A₂B₂O₇ pyrochlore. In some pyrochlore chemistries, B cation defects are kinetically unstable, transforming to A cation defects and antisites at rates faster than they can diffuse. When this occurs, transport of B cations occurs through defect processes on the A sublattice. Further, these A cation defects, either interstitials or vacancies, can interact with antisite disorder, reordering the material locally, though this process is much more efficient for interstitials than vacancies. Whether this behavior occurs in a given pyrochlore depends on the A and B chemistry. Pyrochlores with a smaller ratio of cation radii exhibit this complex behavior, while those with larger ratios exhibit direct migration of B interstitials. Similar behavior has been reported in other complex oxides such as spinels and perovskites, suggesting that this coupling of transport between the A and B cation sublattices, while not universal, occurs in many complex oxide.

  19. Swelling in light water reactor internal components: Insights from computational modeling

    SciTech Connect (OSTI)

    Stoller, Roger E.; Barashev, Alexander V.; Golubov, Stanislav I.

    2015-08-01

    A modern cluster dynamics model has been used to investigate the materials and irradiation parameters that control microstructural evolution under the relatively low-temperature exposure conditions that are representative of the operating environment for in-core light water reactor components. The focus is on components fabricated from austenitic stainless steel. The model accounts for the synergistic interaction between radiation-produced vacancies and the helium that is produced by nuclear transmutation reactions. Cavity nucleation rates are shown to be relatively high in this temperature regime (275 to 325°C), but are sensitive to assumptions about the fine scale microstructure produced under low-temperature irradiation. The cavity nucleation rates observed run counter to the expectation that void swelling would not occur under these conditions. This expectation was based on previous research on void swelling in austenitic steels in fast reactors. This misleading impression arose primarily from an absence of relevant data. The results of the computational modeling are generally consistent with recent data obtained by examining ex-service components. However, it has been shown that the sensitivity of the model s predictions of low-temperature swelling behavior to assumptions about the primary damage source term and specification of the mean-field sink strengths is somewhat greater that that observed at higher temperatures. Further assessment of the mathematical model is underway to meet the long-term objective of this research, which is to provide a predictive model of void swelling at relevant lifetime exposures to support extended reactor operations.

  20. Expedition Provides New Insight on Gas Hydrates in Gulf of Mexico...

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

    will be used to refine estimates of the nature, distribution and concentration of gas ... "Understanding the nature and setting of deepwater gas hydrates is central to the National ...

  1. Spin pumping and inverse spin Hall effects—Insights for future spin-orbitronics (invited)

    SciTech Connect (OSTI)

    Zhang, Wei Jungfleisch, Matthias B.; Jiang, Wanjun; Fradin, Frank Y.; Pearson, John E.; Hoffmann, Axel; Sklenar, Joseph; Ketterson, John B.

    2015-05-07

    Quantification of spin-charge interconversion has become increasingly important in the fast-developing field of spin-orbitronics. Pure spin current generated by spin pumping acts as a sensitive probe for many bulk and interface spin-orbit effects, which has been indispensable for the discovery of many promising new spin-orbit materials. We apply spin pumping and inverse spin Hall effect experiments, as a useful metrology, and study spin-orbit effects in a variety of metals and metal interfaces. We quantify the spin Hall effects in Ir and W using the conventional bilayer structures and discuss the self-induced voltage in a single layer of ferromagnetic permalloy. Finally, we extend our discussions to multilayer structures and quantitatively reveal the spin current flow in two consecutive normal metal layers.

  2. The Genome of Syntrophomonas Wolfei: New Insights into Syntrophic Metabolism and Biohydrogen Production

    SciTech Connect (OSTI)

    Sieber, Jessica R.; Sims, David R.; Han, Cliff F.; Kim, E.; Lykidis, Athanasios; Lapidus, Alla; McDonald, Erin; Rohlin, Lars; Culley, David E.; Gunsalus, Robert; McInerney, Michael J.

    2010-08-01

    Syntrophomonas wolfei is a specialist, evolutionarily adapted for syntrophic growth with methanogens and other hydrogen- and/or formate-using microorganisms. This slow growing anaerobe has three putative ribosome RNA operons, each of which has 16S rRNA and 23S rRNA genes of different length and multiple 5S rRNA genes. The genome also contains ten RNA-directed, DNA polymerase genes. Genomic analysis shows that S. wolfei relies solely on the reduction of protons, bicarbonate, or unsaturated fatty acids to re-oxidize reduced cofactors. S. wolfei lacks the genes needed for aerobic or anaerobic respiration and has an exceptionally limited ability to create ion gradients. An ATP synthase and a pyrophosphatase were the only systems detected capable of creating an ion gradient. Multiple homologs for ?-oxidation genes were present even though S. wolfei uses a limited range of fatty acids from 4 to 8 carbons in length. S. wolfei, other syntrophic metabolizers with completed genomic sequences, and thermophilic anaerobes known to produce high molar ratios of hydrogen from glucose have genes to produce H2 from NADH by an electron bifurcation mechanism. Comparative genomic analysis also suggests that formate production from NADH may involve electron bifurcation. A membrane-bound, iron-sulfur oxidoreductase found in S. wolfei and Syntrophus aciditrophicus may be uniquely involved in reverse electron transport during syntrophic fatty acid metabolism. The genome sequence of S. wolfei reveals several core reactions that may be characteristic of syntrophic fatty acid metabolism and illustrates how biological systems produce hydrogen from thermodynamically difficult reactions.

  3. Tolerance of the Spinal Cord to Stereotactic Radiosurgery: Insights From Hemangioblastomas

    SciTech Connect (OSTI)

    Daly, Megan E.; Choi, Clara Y.H.; Gibbs, Iris C.; Adler, John R.; Chang, Steven D.; Lieberson, Robert E.; Soltys, Scott G.

    2011-05-01

    Purpose: To evaluate spinal cord dose-volume effects, we present a retrospective review of stereotactic radiosurgery (SRS) treatments for spinal cord hemangioblastomas. Methods and Materials: From November 2001 to July 2008, 27 spinal hemangioblastomas were treated in 19 patients with SRS. Seventeen tumors received a single fraction with a median dose of 20 Gy (range, 18-30 Gy). Ten lesions were treated using 18-25 Gy in two to three sessions. Cord volumes receiving 8, 10, 12, 14, 16, 18, 20, 22, and 24 Gy and dose to 10, 100, 250, 500, 1000, and 2000 mm{sup 3} of cord were determined. Multisession treatments were converted to single-fraction biologically effective dose (SFBED). Results: Single-fraction median cord D{sub max} was 22.7 Gy (range, 17.8-30.9 Gy). Median V10 was 454 mm{sup 3} (range, 226-3543 mm{sup 3}). Median dose to 500 mm{sup 3} cord was 9.5 Gy (range, 5.3-22.5 Gy). Fractionated median SFBED{sub 3} cord D{sub max} was 14.1 Gy{sub 3} (range, 12.3-19.4 Gy{sub 3}). Potential toxicities included a Grade 2 unilateral foot drop 5 months after SRS and 2 cases of Grade 1 sensory deficits. The actuarial 3-year local tumor control estimate was 86%. Conclusions: Despite exceeding commonly cited spinal cord dose constraints, SRS for spinal hemangioblastomas is safe and effective. Consistent with animal experiments, these data support a partial-volume tolerance model for the human spinal cord. Because irradiated cord volumes were generally small, application of these data to other clinical scenarios should be made cautiously. Further prospective studies of spinal radiosurgery are needed.

  4. Comparative genomic insights into ecophysiology of neutrophilic, microaerophilic iron oxidizing bacteria

    SciTech Connect (OSTI)

    Kato, Shingo; Ohkuma, Moriya; Powell, Deborah H.; Krepski, Sean T.; Oshima, Kenshiro; Hattori, Masahira; Shapiro, Nicole; Woyke, Tanja; Chan, Clara S.

    2015-11-13

    Neutrophilic microaerophilic iron-oxidizing bacteria (FeOB) are thought to play a significant role in cycling of carbon, iron and associated elements in both freshwater and marine iron-rich environments. However, the roles of the neutrophilic microaerophilic FeOB are still poorly understood due largely to the difficulty of cultivation and lack of functional gene markers. Here, we analyze the genomes of two freshwater neutrophilic microaerophilic stalk-forming FeOB, Ferriphaselus amnicola OYT1 and Ferriphaselus strain R-1. Phylogenetic analyses confirm that these are distinct species within Betaproteobacteria; we describe strain R-1 and propose the name F. globulitus. We compare the genomes to those of two freshwater Betaproteobacterial and three marine Zetaproteobacterial FeOB isolates in order to look for mechanisms common to all FeOB, or just stalk-forming FeOB. The OYT1 and R-1 genomes both contain homologs to cyc2, which encodes a protein that has been shown to oxidize Fe in the acidophilic FeOB, Acidithiobacillus ferrooxidans. This c-type cytochrome common to all seven microaerophilic FeOB isolates, strengthening the case for its common utility in the Fe oxidation pathway. In contrast, the OYT1 and R-1 genomes lack mto genes found in other freshwater FeOB. OYT1 and R-1 both have genes that suggest they can oxidize sulfur species. Both have the genes necessary to fix carbon by the Calvin–Benson– Basshom pathway, while only OYT1 has the genes necessary to fix nitrogen. The stalk-forming FeOB share xag genes that may help form the polysaccharide structure of stalks. Both OYT1 and R-1 make a novel biomineralization structure, short rod-shaped Fe oxyhydroxides much smaller than their stalks; these oxides are constantly shed, and may be a vector for C, P, and metal transport to downstream environments. Lastly, our results show that while different FeOB are adapted to particular niches, freshwater and marine FeOB likely share common mechanisms for Fe oxidation electron transport and biomineralization pathways.

  5. Comparative genomic analysis of nine Sphingobium strains: Insights into their evolution and hexachlorocyclohexane (HCH) degradation pathways

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

    Verma, Helianthous; Kumar, Roshan; Oldach, Phoebe; Sangwan, Naseer; Khurana, Jitendra P.; Gilbert, Jack A.; Lal, Rup

    2014-11-23

    Background: Sphingobium spp. are efficient degraders of a wide range of chlorinated and aromatic hydrocarbons. In particular, strains which harbour the lin pathway genes mediating the degradation of hexachlorocyclohexane (HCH) isomers are of interest due to the widespread persistence of this contaminant. Here, we examined the evolution and diversification of the lin pathway under the selective pressure of HCH, by comparing the draft genomes of six newly-sequenced Sphingobium spp. (strains LL03, DS20, IP26, HDIPO4, P25 and RL3) isolated from HCH dumpsites, with three existing genomes (S. indicum B90A, S. japonicum UT26S and Sphingobium sp. SYK6). Results: Efficient HCH degraders phylogeneticallymore » clustered in a closely related group comprising of UT26S, B90A, HDIPO4 and IP26, where HDIPO4 and IP26 were classified as subspecies with ANI value >98%. Less than 10% of the total gene content was shared among all nine strains, but among the eight HCH-associated strains, that is all except SYK6, the shared gene content jumped to nearly 25%. Genes associated with nitrogen stress response and two-component systems were found to be enriched. The strains also housed many xenobiotic degradation pathways other than HCH, despite the absence of these xenobiotics from isolation sources. In addition, these strains, although non-motile, but posses flagellar assembly genes. While strains HDIPO4 and IP26 contained the complete set of lin genes, DS20 was entirely devoid of lin genes (except linKLMN) whereas, LL03, P25 and RL3 were identified as lin deficient strains, as they housed incomplete lin pathways. Further, in HDIPO4, linA was found as a hybrid of two natural variants i.e., linA1 and linA2 known for their different enantioselectivity. In conclusion, the bacteria isolated from HCH dumpsites provide a natural testing ground to study variations in the lin system and their effects on degradation efficacy. Further, the diversity in the lin gene sequences and copy number, their arrangement with respect to IS6100 and evidence for potential plasmid content elucidate possible evolutionary acquisition mechanisms for this pathway. This study further opens the horizon for selection of bacterial strains for inclusion in an HCH bioremediation consortium and suggests that HDIPO4, IP26 and B90A would be appropriate candidates for inclusion.« less

  6. Insights into Acetate Toxicity in Zymomonas mobilis 8b using Different Substrates

    SciTech Connect (OSTI)

    Yang, Shihui; Franden, M. A.; Brown, S. D.; Chou, Y. C.; Pienkos, P. T.; Zhang, Min

    2014-09-30

    The lignocellulosic biomass is a promising renewable feedstock for biofuel production. Acetate is one of the major inhibitors liberated from hemicelluloses during hydrolysis. Likewise, an understanding of the toxic effects of acetate on the fermentation microorganism and the efficient utilization of mixed sugars of glucose and xylose in the presence of hydrolysate inhibitors is crucial for economic biofuel production.

  7. Producing glucose 6-phosphate from cellulosic biomass: Structural insights into levoglucosan bioconversion

    SciTech Connect (OSTI)

    Bacik, John -Paul; Klesmith, Justin R.; Whitehead, Timothy A.; Jarboe, Laura R.; Unkefer, Clifford J.; Mark, Brian L.; Michalczyk, Ryszard

    2015-09-09

    The most abundant carbohydrate product of cellulosic biomass pyrolysis is the anhydrosugar levoglucosan (1,6-anhydro-β-d-glucopyranose), which can be converted to glucose 6-phosphate by levoglucosan kinase (LGK). In addition to the canonical kinase phosphotransfer reaction, the conversion requires cleavage of the 1,6-anhydro ring to allow ATP-dependent phosphorylation of the sugar O6 atom. Using x-ray crystallography, we show that LGK binds two magnesium ions in the active site that are additionally coordinated with the nucleotide and water molecules to result in ideal octahedral coordination. To further verify the metal binding sites, we co-crystallized LGK in the presence of manganese instead of magnesium and solved the structure de novo using the anomalous signal from four manganese atoms in the dimeric structure. The first metal is required for catalysis, whereas our work suggests that the second is either required or significantly promotes the catalytic rate. Although the enzyme binds its sugar substrate in a similar orientation to the structurally related 1,6-anhydro-N-acetylmuramic acid kinase (AnmK), it forms markedly fewer bonding interactions with the substrate. In this orientation, the sugar is in an optimal position to couple phosphorylation with ring cleavage. We also observed a second alternate binding orientation for levoglucosan, and in these structures, ADP was found to bind with lower affinity. These combined observations provide an explanation for the high Km of LGK for levoglucosan. Furthermore, greater knowledge of the factors that contribute to the catalytic efficiency of LGK can be used to improve applications of this enzyme for levoglucosan-derived biofuel production.

  8. Producing glucose 6-phosphate from cellulosic biomass: Structural insights into levoglucosan bioconversion

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

    Bacik, John -Paul; Klesmith, Justin R.; Whitehead, Timothy A.; Jarboe, Laura R.; Unkefer, Clifford J.; Mark, Brian L.; Michalczyk, Ryszard

    2015-09-09

    The most abundant carbohydrate product of cellulosic biomass pyrolysis is the anhydrosugar levoglucosan (1,6-anhydro-β-d-glucopyranose), which can be converted to glucose 6-phosphate by levoglucosan kinase (LGK). In addition to the canonical kinase phosphotransfer reaction, the conversion requires cleavage of the 1,6-anhydro ring to allow ATP-dependent phosphorylation of the sugar O6 atom. Using x-ray crystallography, we show that LGK binds two magnesium ions in the active site that are additionally coordinated with the nucleotide and water molecules to result in ideal octahedral coordination. To further verify the metal binding sites, we co-crystallized LGK in the presence of manganese instead of magnesium andmore » solved the structure de novo using the anomalous signal from four manganese atoms in the dimeric structure. The first metal is required for catalysis, whereas our work suggests that the second is either required or significantly promotes the catalytic rate. Although the enzyme binds its sugar substrate in a similar orientation to the structurally related 1,6-anhydro-N-acetylmuramic acid kinase (AnmK), it forms markedly fewer bonding interactions with the substrate. In this orientation, the sugar is in an optimal position to couple phosphorylation with ring cleavage. We also observed a second alternate binding orientation for levoglucosan, and in these structures, ADP was found to bind with lower affinity. These combined observations provide an explanation for the high Km of LGK for levoglucosan. Furthermore, greater knowledge of the factors that contribute to the catalytic efficiency of LGK can be used to improve applications of this enzyme for levoglucosan-derived biofuel production.« less

  9. Silicate species of water glass and insights for alkali-activated green cement

    SciTech Connect (OSTI)

    Jansson, Helén; Bernin, Diana; Ramser, Kerstin

    2015-06-15

    Despite that sodium silicate solutions of high pH are commonly used in industrial applications, most investigations are focused on low to medium values of pH. Therefore we have investigated such solutions in a broad modulus range and up to high pH values (∼14) by use of infrared (IR) spectroscopy and silicon nuclear magnetic resonance ({sup 29}Si-NMR). The results show that the modulus dependent pH value leads to more or less charged species, which affects the configurations of the silicate units. This in turn, influences the alkali-activation process of low CO{sub 2} footprint cements, i.e. materials based on industrial waste or by-products.

  10. Molecular Chemistry to the Fore: New Insights into the Fascinating World of Photoactive Colloidal Semiconductor Nanocrystals

    SciTech Connect (OSTI)

    Vela-Becerra, Javier

    2013-02-01

    Colloidal semiconductor nanocrystals possess unique properties that are unmatched by other chromophores such as organic dyes or transition-metal complexes. These versatile building blocks have generated much scientific interest and found applications in bioimaging, tracking, lighting, lasing, photovoltaics, photocatalysis, thermoelectrics, and spintronics. Despite these advances, important challenges remain, notably how to produce semiconductor nanostructures with predetermined architecture, how to produce metastable semiconductor nanostructures that are hard to isolate by conventional syntheses, and how to control the degree of surface loading or valence per nanocrystal. Molecular chemists are very familiar with these issues and can use their expertise to help solve these challenges. In this Perspective, we present our group’s recent work on bottom-up molecular control of nanoscale composition and morphology, low-temperature photochemical routes to semiconductor heterostructures and metastable phases, solar-to-chemical energy conversion with semiconductor-based photocatalysts, and controlled surface modification of colloidal semiconductors that bypasses ligand exchange.

  11. New insights into the enigma of boron carbide inverse molecular behavior

    SciTech Connect (OSTI)

    Dera, Przemyslaw; Manghnani, Murli H.; Hushur, Anwar; Hu, Yi; Tkachev, Sergey

    2014-07-01

    Equation of state and compression mechanism of nearly stoichiometric boron carbide B{sub 4}C were investigated using diamond anvil cell single crystal synchrotron X-ray diffraction technique up to a maximum quasi-hydrostatic pressure of 74.0(1) GPa in neon pressure transmitting medium at ambient temperature. No signatures of structural phase transitions were observed on compression. Crystal structure refinements indicate that the icosahedral units are less compressible (13% volume reduction at 60 GPa) than the unit cell volume (18% volume reduction at 60 GPa), contrary to expectations based on the inverse molecular behavior hypothesis, but consistent with spectroscopic evidence and first principles calculations. The high-pressure crystallographic refinements reveal that the nature of the chemical bonds (two, versus three centered character) has marginal effect on the bond compressibility and the compression of the crystal is mainly governed by the force transfer between the rigid icosahedral structural units. - Graphical abstract: Single crystal measurements of equation of state and compression mechanism of B{sub 4}C show that the icosahedral units are less compressibe than the unit cell volume, despite the threei-ceneterd nature of some icosahedral bonds. - Highlights: Equation of state and compression mechanism of B{sub 4}C were measured to 75 GPa. No signatures of structural phase transitions were observed on compression. Icosahedral units are less compressibe than the unit cell volume. The nature of the chemical bonds has mariginal effect on the bond compressibility. The compression is governed by force transfer between the rigid icosahedra.

  12. CO oxidation on gold-supported iron oxides: New insights into strong oxidemetal interactions

    SciTech Connect (OSTI)

    Yu, Liang; Liu, Yun; Yang, Fan; Evans, Jaime; Rodriguez, Jos A.; Liu, Ping

    2015-07-14

    Very active FeOxAu catalysts for CO oxidation are obtained after depositing nanoparticles of FeO, Fe3O4, and Fe2O3 on a Au(111) substrate. Neither FeO nor Fe2O3 is stable under the reaction conditions. Under an environment of CO/O2, they undergo oxidation (FeO) or reduction (Fe2O3) to yield nanoparticles of Fe3O4 that are not formed in a bulk phase. Using a combined experimental and theoretical approach, we show a strong oxidemetal interaction (SOMI) between Fe3O4 nanostructures and Au(111), which gives the oxide special properties, allows the formation of an active phase, and provides a unique interface to facilitate a catalytic reaction. This work highlights the important role that the SOMI can play in enhancing the catalytic performance of the oxide component in metaloxide catalysts.

  13. Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight

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

    Maskey, Sabina; Lane, J. Matthew D.; Perahia, Dvora; Grest, Gary S.

    2016-02-04

    Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the graftedmore » PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.« less

  14. Structural Insights into the Cooperative Binding of SeqA to a Tandem GATC Repeat

    SciTech Connect (OSTI)

    Chung, Y.; Brendler, T; Austin, S; Guarne, A

    2009-01-01

    SeqA is a negative regulator of DNA replication in Escherichia coli and related bacteria that functions by sequestering the origin of replication and facilitating its resetting after every initiation event. Inactivation of the seqA gene leads to unsynchronized rounds of replication, abnormal localization of nucleoids and increased negative superhelicity. Excess SeqA also disrupts replication synchrony and affects cell division. SeqA exerts its functions by binding clusters of transiently hemimethylated GATC sequences generated during replication. However, the molecular mechanisms that trigger formation and disassembly of such complex are unclear. We present here the crystal structure of a dimeric mutant of SeqA [SeqA{Delta}(41-59)-A25R] bound to tandem hemimethylated GATC sites. The structure delineates how SeqA forms a high-affinity complex with DNA and it suggests why SeqA only recognizes GATC sites at certain spacings. The SeqA-DNA complex also unveils additional protein-protein interaction surfaces that mediate the formation of higher ordered complexes upon binding to newly replicated DNA. Based on this data, we propose a model describing how SeqA interacts with newly replicated DNA within the origin of replication and at the replication forks.

  15. Insights into Cold Water Injection Stimulation Effects through Analytical Solutions to Flow and Heat Transport

    SciTech Connect (OSTI)

    M.A. Plummer

    2013-09-01

    Wells in traditional hydrothermal reservoirs are used to extract heat and to dispose of cooled water. In the first case, high productivity (the ratio of production flow rate to the pressure differential required to produce that rate) to is preferred in order to maximize power generation, while minimizing the parasitic energy loss of pumping. In the second case, high injectivity (the ratio of injection flow rate to the pressure differential required to produce that rate) is preferred, in order to reduce pumping costs. In order to improve productivity or injectivity, cold water is sometimes injected into the reservoir in an attempt to cool and contract the surrounding rock matrix and thereby induce dilation and/or extension of existing fractures or to generate new fractures. Though the increases in permeability associated with these changes are likely localized, by improving connectivity to more extensive high-permeability fractures they can at least temporarily provide substantially improved productivity or injectivity.

  16. NREL Simulations Provide New Insight on Polymer-Based Energy Storage Materials (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-08-01

    Atomistic simulations correlate molecular packing and electron transport in polymer-based energy storage materials.

  17. Novel Insights into the Diversity of Catabolic Metabolism from Ten Haloarchaeal Genomes

    SciTech Connect (OSTI)

    Anderson, Iain; Scheuner, Carmen; Goker, Markus; Mavromatis, Kostas; Hooper, Sean D.; Porat, Iris; Klenk, Hans-Peter; Ivanova, Natalia; Kyrpides, Nikos

    2011-05-03

    The extremely halophilic archaea are present worldwide in saline environments and have important biotechnological applications. Ten complete genomes of haloarchaea are now available, providing an opportunity for comparative analysis. We report here the comparative analysis of five newly sequenced haloarchaeal genomes with five previously published ones. Whole genome trees based on protein sequences provide strong support for deep relationships between the ten organisms. Using a soft clustering approach, we identified 887 protein clusters present in all halophiles. Of these core clusters, 112 are not found in any other archaea and therefore constitute the haloarchaeal signature. Four of the halophiles were isolated from water, and four were isolated from soil or sediment. Although there are few habitat-specific clusters, the soil/sediment halophiles tend to have greater capacity for polysaccharide degradation, siderophore synthesis, and cell wall modification. Halorhabdus utahensis and Haloterrigena turkmenica encode over forty glycosyl hydrolases each, and may be capable of breaking down naturally occurring complex carbohydrates. H. utahensis is specialized for growth on carbohydrates and has few amino acid degradation pathways. It uses the non-oxidative pentose phosphate pathway instead of the oxidative pathway, giving it more flexibility in the metabolism of pentoses. These new genomes expand our understanding of haloarchaeal catabolic pathways, providing a basis for further experimental analysis, especially with regard to carbohydrate metabolism. Halophilic glycosyl hydrolases for use in biofuel production are more likely to be found in halophiles isolated from soil or sediment.

  18. Vertically aligned crystalline silicon nanowires with controlled diameters for energy conversion applications: Experimental and theoretical insights

    SciTech Connect (OSTI)

    Razek, Sara Abdel; Swillam, Mohamed A.; Allam, Nageh K.

    2014-05-21

    Vertically orientated single crystalline silicon nanowire (SiNW) arrays with controlled diameters are fabricated via a metal-assisted chemical etching method. The diameter of the fabricated nanowires is controlled by simply varying the etching time in HF/H{sub 2}O{sub 2} electrolytes. The fabricated SiNWs have diameters ranging from 117 to 650?nm and lengths from 8 to 18??m. The optical measurements showed a significant difference in the reflectance/absorption of the SiNWs with different diameters, where the reflectance increases with increasing the diameter of the SiNWs. The SiNWs showed significant photoluminescence (PL) emission spectra with peaks lying between 380 and 670?nm. The PL intensity increases as the diameter increases and shows red shift for peaks at ?670?nm. The increase or decrease of reflectivity is coincident with PL intensity at wavelength ?660?nm. The x-ray diffraction patterns confirm the high crystallinity of the fabricated SiNWs. In addition, the Raman spectra showed a shift in the first order transverse band toward lower frequencies compared to that usually seen for c-Si. Finite difference time domain simulations have been performed to confirm the effect of change of diameter on the optical properties of the nanowires. The simulation results showed good agreement with the experimental results for the SiNWs of different diameters.

  19. Insights antifibrotic mechanism of methyl palmitate: Impact on nuclear factor kappa B and proinflammatory cytokines

    SciTech Connect (OSTI)

    Mantawy, Eman M.; Tadros, Mariane G.; Awad, Azza S.; Hassan, Dina A.A.; El-Demerdash, Ebtehal

    2012-01-01

    Fibrosis accompanies most chronic liver disorders and is a major factor contributing to hepatic failure. Therefore, the need for an effective treatment is evident. The present study was designed to assess the potential antifibrotic effect of MP and whether MP can attenuate the severity of oxidative stress and inflammatory response in chronic liver injury. Male albino rats were treated with either CCl{sub 4} (1 ml/kg, twice a week) and/or MP (300 mg/kg, three times a week) for six weeks. CCl{sub 4}-intoxication significantly increased liver weight, serum aminotransferases, total cholesterol and triglycerides while decreased albumin level and these effects were prevented by co-treatment with MP. As indicators of oxidative stress, CCl{sub 4}-intoxication caused significant glutathione depletion and lipid peroxidation while MP co-treatment preserved them within normal values. As markers of fibrosis, hydroxyproline content and ?-SMA expression increased markedly in the CCl{sub 4} group and MP prevented these alterations. Histopathological examination by both light and electron microscope further confirmed the protective efficacy of MP. To elucidate the antifibrotic mechanisms of MP, the expression of NF-?B, iNOS and COX-2 and the tissue levels of TNF-? and nitric oxide were assessed; CCl{sub 4} increased the expression of NF-?B and all downstream inflammatory cascade while MP co-treatment inhibited them. Collectively these findings indicate that MP possesses a potent antifibrotic effect which may be partly a consequence of its antioxidant and anti-inflammatory properties. -- Highlights: ? Methyl palmitate is free fatty acid methyl ester. ? It possesses a strong antifibrotic effect. ? It inhibits NF-?B and the consequent proinflammatory and oxidative stress response.

  20. Technological trends for improving automobile fuel economy

    SciTech Connect (OSTI)

    Katoh, K.

    1984-01-01

    Since the first oil embargo in 1973, energy conservation has been receiving greater attention. In the field of automobiles, the last decade has seen significant improvement in vehicle fuel economy attained by inter-industries comprehensive efforts. Today the theme of ''Age of Unlimited Fuel Economy Competition'' or ''Age of Unlimited MPG Competition'' is often heard and the development of super fuel economy vehicles is being pursued actively. For example, it should be noted that the VW experimental vehicle with a direct-injection diesel engine has already exceeded 80 mpg in the U.S. test cycle. This paper will discuss the recent technological approach, especially from the standpoint of engine design, to achieve further improvements in vehicle fuel economy and its impacts on the properties of fuel and lubricants.

  1. The economic impact of the Department of Energy on the State of New Mexico Fiscal Year 1995

    SciTech Connect (OSTI)

    Lansford, R.R.; Adcock, L.D.; Gentry, L.M.; Ben-David, S.

    1996-08-01

    The U.S. Department of Energy (DOE) provides a major source of economic benefits in New Mexico, second only to the activities of the U.S. Department of Defense. The agency`s far-reaching economic influence within the state is the focus of this report. Economic benefits arising from the various activities and functions of both the Department and its contractors have accrued to the state continuously for over 45 years. For several years, DOE/Albuquerque Operations Office (AL) and New Mexico State University (NMSU) have maintained inter-industry, input-output modeling capabilities to assess DOE`s impacts on the state of New Mexico and the other substate regions most directly impacted by DOE activities. One of the major uses of input-output techniques is to assess the effects of developments initiated outside the economy such as federal DOE monies that flow into the state, on an economy.

  2. Economic evaluation and conceptual design of optimal agricultural systems for production of food and energy. Final report

    SciTech Connect (OSTI)

    1982-03-01

    The major technical and economic considerations which determined the scope of the study and the structure of the linear programming (LP) models are discussed. Four models, each representing a typical crop, beef, dairy, or swine farm in conjunction with ethanol facilities are characterized by the same general behavioral and mathematical model structure. Specific activities, constraints, and data for each of the four models are presented. An overview of the model structure is provided in the context of the general scope and background assumptions, and of its LP implementation. Simulated initial conditions and outcomes are reported for typical Illinois farms. Policy implications are discussed as related to agriculture, energy, and inter-industry coordination. (MHR)

  3. The economic impact of the Department of Energy on the State of New Mexico Fiscal Year 1998

    SciTech Connect (OSTI)

    Lansford, Robert R.; Adcock, Larry D.; Gentry, Lucille M.; Ben-David, Shaul; Temple, John

    1999-08-05

    The U.S. Department of Energy (DOE) provides a major source of economic benefits in New Mexico, second only to the activities of the U.S. Department of Defense. The agency's far-reaching economic influence within the state is the focus of this report. Economic benefits arising from the various activities and functions of both the Department and its contractors have accrued to the state continuously for over 50 years. For several years, DOE/Albuquerque Operations Office (AL) and New Mexico State University (NMSU) have maintained inter-industry, input-output modeling capabilities to assess DOE's impacts on the state of New Mexico and the other substate regions most directly impacted by DOE activities. One of the major uses of input-output techniques is to assess the effects of developments initiated outside the economy such as Federal DOE monies that flow into the state, on an economy. The information on which the models are based is updated periodically to ensure the most accurate depiction possible of the economy for the period of reference. For this report, the reference periods are Fiscal Year (FY) 1997 (October 1, 1996, through September 30, 1997), and FY 1998 (October 1, 1997, through September 30, 1998). Total impact represents both direct and indirect impacts (resending by business), including induced (resending by households) effects. The standard multipliers used in determining impacts result from the inter-industry, input-output models uniquely developed for New Mexico. This report includes seven main sections: (1) Introduction; (2) Profile of DOE Activities in New Mexico; (3) DOE Expenditure Patterns; (4) Measuring DOE/New Mexico's Economic Impact: (5) Technology Transfer within the Federal Labs funded by DOE/New Mexico; (6) Glossary of Terms; and (7) Technical Appendix containing a description of the model.

  4. NREL Analysis Insights: Renewable Energy On The Grid, Redefining What's Possible (Brochure), NREL (National Renewable Energy Laboratory)

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

    3367 A P R I L 2 0 1 5 A N A LY S I S I N S I G H T S RENEWABLE ENERGY ON THE GRID Redefining What's Possible 2 RENEWABLE ENERGY ON THE GRID Environmental regulations, state-level portfolio standards, new methods for accessing natural gas reserves and aging power plants are opening opportunities for new electricity generation from renewable resources and natural gas. Advances in efficiency and smart grid technologies also have the potential to change historical demand curves. New renewable

  5. Improving the Usability of Integrated Assessment for Adaptation Practice: Insights from the U.S. Southeast Energy Sector

    SciTech Connect (OSTI)

    de Bremond, Ariane; Preston, Benjamin; Rice, Jennie S.

    2014-10-01

    Energy systems comprise a key sector of the U.S. economy, and one that has been identified as potentially vulnerable to the effects of climate variability and change. However, understanding of adaptation processes in energy companies and private entities more broadly is limited. It is unclear, for example, the extent to which energy companies are well-served by existing knowledge and tools emerging from the impacts, adaptation and vulnerability (IAV) and integrated assessment modeling (IAM) communities and/or what experiments, analyses, and model results have practical utility for informing adaptation in the energy sector. As part of a regional IAM development project, we investigated available evidence of adaptation processes in the energy sector, with a particular emphasis on the U.S. Southeast and Gulf Coast region. A mixed methods approach of literature review and semi-structured interviews with key informants from energy utilities was used to compare existing knowledge from the IAV community with that of regional stakeholders. That comparison revealed that much of the IAV literature on the energy sector is climate-centric and therefore disconnected from the more integrated decision-making processes and institutional perspectives of energy utilities. Increasing the relevance of research and assessment for the energy sector will necessitate a greater investment in integrated assessment and modeling efforts that respond to practical decision-making needs as well as greater collaboration between energy utilities and researchers in the design, execution, and communication of those efforts.

  6. Insight into the photoelectron angular dependent energy distribution of negative-electron-affinity InP photocathodes

    SciTech Connect (OSTI)

    Chen, Zhanghui; Jiang, Xiangwei; Dong, Shan; Li, Jingbo Li, Shushen; Wang, Linwang

    2014-01-13

    Energy distribution and angular distribution of the photoelectrons from InP photocathodes are investigated using a precise Monte Carlo model. It is found that ?-valley electrons contribute to the first peak of the energy distribution curve, but the second peak is contributed by both ?-valley and L-valley electrons rather than only L-valley electrons. L valley electrons are shown to have a smaller angular spread than ?-valley electrons, which is attributed to the much higher potential energy of L-valley minimum. The further simulation indicates that the performance of InP photocathodes can be improved by increasing the hole concentration or decreasing the temperature, but the activation layer thickness variation only has very slight influence on either energy or angular distribution.

  7. HIGH PRECISION ABUNDANCES OF THE OLD SOLAR TWIN HIP 102152: INSIGHTS ON Li DEPLETION FROM THE OLDEST SUN

    SciTech Connect (OSTI)

    Monroe, TalaWanda R.; Melendez, Jorge; Tucci Maia, Marcelo; Freitas, Fabricio C.; Yong, David; Asplund, Martin; Alves-Brito, Alan; Casagrande, Luca; Bergemann, Maria; Bedell, Megan; Bean, Jacob; Lind, Karin; Castro, Matthieu; Do Nascimento, Jose-Dias; Bazot, Michael

    2013-09-10

    We present the first detailed chemical abundance analysis of the old 8.2 Gyr solar twin, HIP 102152. We derive differential abundances of 21 elements relative to the Sun with precisions as high as 0.004 dex ({approx}<1%), using ultra high-resolution (R = 110,000), high S/N UVES spectra obtained on the 8.2 m Very Large Telescope. Our determined metallicity of HIP 102152 is [Fe/H] = -0.013 {+-} 0.004. The atmospheric parameters of the star were determined to be 54 K cooler than the Sun, 0.09 dex lower in surface gravity, and a microturbulence identical to our derived solar value. Elemental abundance ratios examined versus dust condensation temperature reveal a solar abundance pattern for this star, in contrast to most solar twins. The abundance pattern of HIP 102152 appears to be the most similar to solar of any known solar twin. Abundances of the younger, 2.9 Gyr solar twin, 18 Sco, were also determined from UVES spectra to serve as a comparison for HIP 102152. The solar chemical pattern of HIP 102152 makes it a potential candidate to host terrestrial planets, which is reinforced by the lack of giant planets in its terrestrial planet region. The following non-local thermodynamic equilibrium Li abundances were obtained for HIP 102152, 18 Sco, and the Sun: log {epsilon} (Li) = 0.48 {+-} 0.07, 1.62 {+-} 0.02, and 1.07 {+-} 0.02, respectively. The Li abundance of HIP 102152 is the lowest reported to date for a solar twin, and allows us to consider an emerging, tightly constrained Li-age trend for solar twin stars.

  8. Insights into the Temperature-Dependent “Breathing” of a Flexible Fluorinated Metal-Organic Framework

    SciTech Connect (OSTI)

    Fernandez, Carlos A.; Thallapally, Praveen K.; McGrail, B. Peter

    2012-10-08

    The framework expansion and contraction upon carbon dioxide uptake was studied in a partially fluorinated metal-organic framework, FMOF-2. The results show framework expansion and contraction (breathing) as a function of pressure and temperature. Even at temperatures as low as -30 ºC, two phase transitions seem to take place with a pressure step (corresponding to the second transition) that is greatly dependent on temperature. This behavior is described by the model proposed by Coudert and co-workers showing that the material seems to undergo two phase transitions that are temperature dependent. The isosteric heats of adsorption at high pressures show a minimum that is concurrent with the region of CO2 loadings where the second pressure step occurs. It was deduced that these lower enthalpy values are a consequence of the energy cost related to the expansion or reopening of the framework. Lastly, the large and reversible breathing behavior may be a product of the combination of the high elasticity of zinc (II) coordination and the apparent high flexibility of the V-shaped organic building block.

  9. Nanostructured Metal Carbides for Aprotic Li-O2 Batteries. New Insights into Interfacial Reactions and Cathode Stability

    SciTech Connect (OSTI)

    Kundu, Dipan; Black, Robert; Adams, Brian; Harrison, Katharine; Zavadil, Kevin R.; Nazar, Linda F.

    2015-05-01

    The development of nonaqueous Li–oxygen batteries, which relies on the reversible reaction of Li + O2 to give lithium peroxide (Li2O2), is challenged by several factors, not the least being the high charging voltage that results when carbon is typically employed as the cathode host. We report here on the remarkably low 3.2 V potential for Li2O2 oxidation on a passivated nanostructured metallic carbide (Mo2C), carbon-free cathode host. Furthermore, online mass spectrometry coupled with X-ray photoelectron spectroscopy unequivocally demonstrates that lithium peroxide is simultaneously oxidized together with the LixMoO3-passivated conductive interface formed on the carbide, owing to their close redox potentials. We found that the process rejuvenates the surface on each cycle upon electrochemical charge by releasing LixMoO3 into the electrolyte, explaining the low charging potential.

  10. Comparative genomic analysis of nine Sphingobium strains: Insights into their evolution and hexachlorocyclohexane (HCH) degradation pathways

    SciTech Connect (OSTI)

    Verma, Helianthous; Kumar, Roshan; Oldach, Phoebe; Sangwan, Naseer; Khurana, Jitendra P.; Gilbert, Jack A.; Lal, Rup

    2014-11-23

    Background: Sphingobium spp. are efficient degraders of a wide range of chlorinated and aromatic hydrocarbons. In particular, strains which harbour the lin pathway genes mediating the degradation of hexachlorocyclohexane (HCH) isomers are of interest due to the widespread persistence of this contaminant. Here, we examined the evolution and diversification of the lin pathway under the selective pressure of HCH, by comparing the draft genomes of six newly-sequenced Sphingobium spp. (strains LL03, DS20, IP26, HDIPO4, P25 and RL3) isolated from HCH dumpsites, with three existing genomes (S. indicum B90A, S. japonicum UT26S and Sphingobium sp. SYK6). Results: Efficient HCH degraders phylogenetically clustered in a closely related group comprising of UT26S, B90A, HDIPO4 and IP26, where HDIPO4 and IP26 were classified as subspecies with ANI value >98%. Less than 10% of the total gene content was shared among all nine strains, but among the eight HCH-associated strains, that is all except SYK6, the shared gene content jumped to nearly 25%. Genes associated with nitrogen stress response and two-component systems were found to be enriched. The strains also housed many xenobiotic degradation pathways other than HCH, despite the absence of these xenobiotics from isolation sources. In addition, these strains, although non-motile, but posses flagellar assembly genes. While strains HDIPO4 and IP26 contained the complete set of lin genes, DS20 was entirely devoid of lin genes (except linKLMN) whereas, LL03, P25 and RL3 were identified as lin deficient strains, as they housed incomplete lin pathways. Further, in HDIPO4, linA was found as a hybrid of two natural variants i.e., linA1 and linA2 known for their different enantioselectivity. In conclusion, the bacteria isolated from HCH dumpsites provide a natural testing ground to study variations in the lin system and their effects on degradation efficacy. Further, the diversity in the lin gene sequences and copy number, their arrangement with respect to IS6100 and evidence for potential plasmid content elucidate possible evolutionary acquisition mechanisms for this pathway. This study further opens the horizon for selection of bacterial strains for inclusion in an HCH bioremediation consortium and suggests that HDIPO4, IP26 and B90A would be appropriate candidates for inclusion.

  11. Precipitation and Air Pollution at Mountain and Plain Stations in Northern China: Insights Gained from Observations and Modeling

    SciTech Connect (OSTI)

    Guo, Jianping; Deng, Minjun; Fan, Jiwen; Li, Zhanqing; Chen, Qian; Zhai, Panmao; Dai, Zhijian; Li, Xiaowen

    2014-04-27

    We analyzed 40 year data sets of daily average visibility (a proxy for surface aerosol concentration) and hourly precipitation at seven weather stations, including three stations located on the Taihang Mountains, during the summertime in northern China. There was no significant trend in summertime total precipitation at almost all stations. However, light rain decreased, whereas heavy rain increased as visibility decreased over the period studied. The decrease in light rain was seen in both orographic-forced shallow clouds and mesoscale stratiform clouds. The consistent trends in observed changes in visibility, precipitation, and orographic factor appear to be a testimony to the effects of aerosols. The potential impact of large-scale environmental factors, such as precipitable water, convective available potential energy, and vertical wind shear, on precipitation was investigated. No direct links were found. To validate our observational hypothesis about aerosol effects, Weather Research and Forecasting model simulations with spectral-bin microphysics at the cloud-resolving scale were conducted. Model results confirmed the role of aerosol indirect effects in reducing the light rain amount and frequency in the mountainous area for both orographic-forced shallow clouds and mesoscale stratiform clouds and in eliciting a different response in the neighboring plains. The opposite response of light rain to the increase in pollution when there is no terrain included in the model suggests that orography is likely a significant factor contributing to the opposite trends in light rain seen in mountainous and plain areas.

  12. THERMAL TECHNIQUES FOR THE IN-SITU CHARACTERIZATION AND REMEDIATION OF MERCURY: INSIGHTS FROM DEPLOYMENT OF THE MEMBRANE INTERFACE PROBE

    SciTech Connect (OSTI)

    Jackson, Dennis; Looney, Brian; Eddy-Dilek, Carol A.

    2013-08-07

    This presentation focuses on how thermal energy can effectively be used to enhance characterization, promote the remediation, and aid in delivering a sequestering agent to stabilize elemental mercury in subsurface soils. Slides and speaker notes are provided.

  13. Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships

    SciTech Connect (OSTI)

    McDougaldJr, Roy N; Chilukuri, Bhaskar; Jia, Huiping; Perez, Michael R; Rabaa, Hassan; Wang, Xiaoping; Nesterov, Vladimir; Cundari, Thomas R.; Gnade, Bruce E; Omary, Mohammad A

    2014-01-01

    An experimental and computational study of correlations between solid-state structure and optical/electronic properties of cyclotrimeric gold(I) carbeniates, [Au-3(RN=COR')(3)] (R, R' = H, Me, Bu-n, or (c)Pe), is reported. Synthesis and structural and photophysical characterization of novel complexes [Au-3(MeN=(COBu)-Bu-n)(3)], [Au-3((BuN)-Bu-n=COMe)(3)], [Au-3((BuN)-Bu-n=(COBu)-Bu-n)(3)], and [Au-3((c)PeN=COMe)(3)] are presented. Changes in R and R' lead to distinctive variations in solid-state stacking, luminescence spectra, and conductive properties. Solid-state emission and excitation spectra for each complex display a remarkable dependence on the solid-state packing of the cyclotrimers. The electronic structure of [Au-3(RN=COR')(3)] was investigated via molecular and solid-state simulations. Calculations on [Au-3(HN=COH)(3)] models indicate that the infinitely extended chain of eclipsed structures with equidistant Au-Au intertrimer aurophilic bonding can have lower band gaps, smaller Stokes shifts, and reduced reorganization energies (lambda). The action of one cyclotrimer as a molecular nanowire is demonstrated via fabrication of an organic field effect transistor and shown to produce a p-type field effect. Hole transport for the same cyclotrimer-doped within a poly(9-vinylcarbazole) host-produced a colossal increase in current density from similar to 1 to similar to 1000 mA/cm(2). Computations and experiments thus delineate the complex relationships between solid-state morphologies, electronic structures, and optoelectronic properties of gold(I) carbeniates.

  14. Complete genome of the cellulolytic thermophile Acidothermus cellulolyticus 11B provides insights into its ecophysiological and evolutionary adaptations

    SciTech Connect (OSTI)

    Xie, Gary; Detter, John C; Bruce, David C; Challacombe, Jean F; Brettin, Thomas S; Necsulea, Anamaria; Daubin, Vincent; Medigue, Claudine; Adney, William S; Xu, Xin C; Lapidus, Alla; Pujic, Pierre; Berry, Alison M; Barabote, Ravi D; Leu, David; Normand, Phillipe

    2009-01-01

    We present here the complete 2.4 MB genome of the actinobacterial thermophile, Acidothermus cellulolyticus 11B, that surprisingly reveals thermophilic amino acid usage in only the cytosolic subproteome rather than its whole proteome. Thermophilic amino acid usage in the partial proteome implies a recent, ongoing evolution of the A. cellulolyticus genome since its divergence about 200-250 million years ago from its closest phylogenetic neighbor Frankia, a mesophilic plant symbiont. Differential amino acid usage in the predicted subproteomes of A. cellulolyticus likely reflects a stepwise evolutionary process of modern thermophiles in general. An unusual occurrence of higher G+C in the non-coding DNA than in the transcribed genome reinforces a late evolution from a higher G+C common ancestor. Comparative analyses of the A. cellulolyticus genome with those of Frankia and other closely-related actinobacteria revealed that A. cellulolyticus genes exhibit reciprocal purine preferences at the first and third codon positions, perhaps reflecting a subtle preference for the dinucleotide AG in its mRNAs, a possible adaptation to a thermophilic environment. Other interesting features in the genome of this cellulolytic, hot-springs dwelling prokaryote reveal streamlining for adaptation to its specialized ecological niche. These include a low occurrence of pseudo genes or mobile genetic elements, a flagellar gene complement previously unknown in this organism, and presence of laterally-acquired genomic islands of likely ecophysiological value. New glycoside hydrolases relevant for lignocellulosic biomass deconstruction were identified in the genome, indicating a diverse biomass-degrading enzyme repertoire several-fold greater than previously characterized, and significantly elevating the industrial value of this organism.

  15. Complete genome of the cellulolytic thermophile Acidothermus cellulolyticus 11B provides insights into its ecophysiological and evolutionary adaptations

    SciTech Connect (OSTI)

    Xie, Gary; Detter, Chris; Bruce, David; Challacome, Jean F; Brettin, Thomas S; Barabote, Ravi D; Leu, David; Normand, Philippe; Necsula, Anamaria; Daubin, Vincent; Medigue, Claudine; Xu, Xin C; Lapidus, Alla; Pujic, Pierre; Richardson, Paul; Berry, Alison M

    2008-01-01

    We present here the complete 2.4 MB genome of the actinobacterial thermophile, Acidothermus cellulolyticus lIB, that surprisingly reveals thermophilic amino acid usage in only the cytosolic subproteome rather than its whole proteome. Thermophilic amino acid usage in the partial proteome implies a recent, ongoing evolution of the A. cellulolyticus genome since its divergence about 200-250 million years ago from its closest phylogenetic neighbor Frankia, a mesophilic plant symbiont. Differential amino acid usage in the predicted subproteomes of A. cellulolyticus likely reflects a stepwise evolutionary process of modern thermophiles in general. An unusual occurrence of higher G+C in the non-coding DNA than in the transcribed genome reinforces a late evolution from a higher G+C common ancestor. Comparative analyses of the A. cellulolyticus genome with those of Frankia and other closely-related actinobacteria revealed that A. cellulolyticus genes exhibit reciprocal purine preferences at the first and third codon positions, perhaps reflecting a subtle preference for the dinucleotide AG in its mRNAs, a possible adaptation to a thermophilic environment. Other interesting features in the genome of this cellulolytic, hot-springs dwelling prokaryote reveal streamlining for adaptation to its specialized ecological niche. These include a low occurrence of pseudogenes or mobile genetic elements, a flagellar gene complement previously unknown in this organism, and presence of laterally-acquired genomic islands of likely ecophysiological value. New glycoside hydrolases relevant for lignocellulosic biomass deconstruction were identified in the genome, indicating a diverse biomass-degrading enzyme repertoire several-fold greater than previously characterized, and significantly elevating the industrial value of this organism.

  16. Geochemical, metagenomic and metaproteomic insights into trace metal utilization by methane-oxidizing microbial consortia in sulphidic marine sediments

    SciTech Connect (OSTI)

    Glass, DR. Jennifer; Yu, DR. Hang; Steele, Joshua; Dawson, Katherine; Sun, S; Chourey, Karuna; Pan, Chongle; Hettich, Robert {Bob} L; Orphan, V

    2013-01-01

    Microbes have obligate requirements for trace metals in metalloenzymes that catalyse important biogeochemical reactions. In anoxic methane- and sulphiderich environments, microbes may have unique adaptations for metal acquisition and utilization because of decreased bioavailability as a result of metal sulphide precipitation. However, micronutrient cycling is largely unexplored in cold ( 10 C) and sulphidic (> 1 mM H2S) deep-sea methane seep ecosystems. We investigated trace metal geochemistry and microbial metal utilization in methane seeps offshore Oregon and California, USA, and report dissolved concentrations of nickel (0.5 270 nM), cobalt (0.5 6 nM), molybdenum (10 5600 nM) and tungsten (0.3 8 nM) in Hydrate Ridge sediment porewaters. Despite low levels of cobalt and tungsten, metagenomic and metaproteomic data suggest that microbial consortia catalysing anaerobic oxidation of methane (AOM) utilize both scarce micronutrients in addition to nickel and molybdenum. Genetic machinery for cobalt-containing vitamin B12 biosynthesis was present in both anaerobic methanotrophic archaea (ANME) and sulphate-reducing bacteria. Proteins affiliated with the tungsten-containing form of formylmethanofuran dehydrogenase were expressed in ANME from two seep ecosystems, the first evidence for expression of a tungstoenzyme in psychrophilic microorganisms. Overall, our data suggest that AOM consortia use specialized biochemical strategies to overcome the challenges of metal availability in sulphidic environments.

  17. Insights into the Structure and Metabolic Function of Microbes That Shape Pelagic Iron-Rich Aggregates ( Iron Snow )

    SciTech Connect (OSTI)

    Lu, S; Chourey, Karuna; REICHE, M; Nietzsche, S; Shah, Manesh B; Hettich, Robert {Bob} L; Kusel, K

    2013-01-01

    Metaproteomics combined with total nucleic acid-based methods aided in deciphering the roles of microorganisms in the formation and transformation of iron-rich macroscopic aggregates (iron snow) formed in the redoxcline of an acidic lignite mine lake. Iron snow had high total bacterial 16S rRNA gene copies, with 2 x 109 copies g (dry wt)-1 in the acidic (pH 3.5) central lake basin and 4 x 1010 copies g (dry wt)-1 in the less acidic (pH 5.5) northern lake basin. Active microbial communities in the central basin were dominated by Alphaproteobacteria (36.6%) and Actinobacteria (21.4%), and by Betaproteobacteria (36.2%) in the northern basin. Microbial Fe-cycling appeared to be the dominant metabolism in the schwertmannite-rich iron snow, because cloning and qPCR assigned up to 61% of active bacteria as Fe-cycling bacteria (FeB). Metaproteomics revealed 70 unique proteins from central basin iron snow and 283 unique proteins from 43 genera from northern basin. Protein identification provided a glimpse into in situ processes, such as primary production, motility, metabolism of acidophilic FeB, and survival strategies of neutrophilic FeB. Expression of carboxysome shell proteins and RubisCO indicated active CO2 fixation by Fe(II) oxidizers. Flagellar proteins from heterotrophs indicated their activity to reach and attach surfaces. Gas vesicle proteins related to CO2-fixing Chlorobium suggested that microbes could influence iron snow sinking. We suggest that iron snow formed by autotrophs in the redoxcline acts as a microbial parachute, since it is colonized by motile heterotrophs during sinking which start to dissolve schwertmannite.

  18. Proteome Insights into the Symbiotic Relationship Between a Captive Colony of Nasutitermes corniger and its Hindgut Microbiome

    SciTech Connect (OSTI)

    Burnum, Kristin E.; Callister, Stephen J.; Nicora, Carrie D.; Purvine, Samuel O.; Hugenholtz, Philip; Warnecke, Falk; Scheffrahn, Rudolf H.; Smith, Richard D.; Lipton, Mary S.

    2011-01-01

    Termites degrade and thrive on lignocellulose with help from the bacterial microbiome harbored within their guts. Because most of the diverse microorganisms within the gut microcobial community have yet to be cultivated, the proteomics details of the symbiotic mechanism remain unclear. In a metaproteomics study, we analyzed the bacterial community resident in the hindgut paunch of the wood-feeding higher Nasutitermes species and identified 886 proteins, 197 of which have known enzymatic function. Using these enzymes, we reconstructed known metabolic pathways to gain a better understanding of carbohydrate transport and metabolism, nitrogen fixation and assimilation, energy production, and amino acid synthesis in these bacterial microbiomes.

  19. Nanostructured metal carbides for aprotic Li-O2 batteries. New insights into interfacial reactions and cathode stability

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

    Kundu, Dipan; Black, Robert; Adams, Brian; Harrison, Katharine; Zavadil, Kevin R.; Nazar, Linda F.

    2015-05-01

    The development of nonaqueous Li–oxygen batteries, which relies on the reversible reaction of Li + O2 to give lithium peroxide (Li2O2), is challenged by several factors, not the least being the high charging voltage that results when carbon is typically employed as the cathode host. We report here on the remarkably low 3.2 V potential for Li2O2 oxidation on a passivated nanostructured metallic carbide (Mo2C), carbon-free cathode host. Furthermore, online mass spectrometry coupled with X-ray photoelectron spectroscopy unequivocally demonstrates that lithium peroxide is simultaneously oxidized together with the LixMoO3-passivated conductive interface formed on the carbide, owing to their close redoxmore » potentials. We found that the process rejuvenates the surface on each cycle upon electrochemical charge by releasing LixMoO3 into the electrolyte, explaining the low charging potential.« less

  20. Crystal Structure And Mutagenisis of the Metallochaperone MeaB: Insight Into the Causes of the Methylmalonic Aciduria

    SciTech Connect (OSTI)

    Hubbard, P.A.; Padovani, D.; Labunska, T.; Mahlstedt, S.A.; Banerjee, R.; Drennan, C.L.

    2009-06-01

    MeaB is an auxiliary protein that plays a crucial role in the protection and assembly of the B{sub 12}-dependent enzyme methylmalonyl-CoA mutase. Impairments in the human homologue of MeaB, MMAA, lead to methylmalonic aciduria, an inborn error of metabolism. To explore the role of this metallochaperone, its structure was solved in the nucleotide-free form, as well as in the presence of product, GDP. MeaB is a homodimer, with each subunit containing a central {alpha}/{beta}-core G domain that is typical of the GTPase family, as well as a-helical extensions at the N and C termini that are not found in other metalloenzyme chaperone GTPases. The C-terminal extension appears to be essential for nucleotide-independent dimerization, and the N-terminal region is implicated in protein-protein interaction with its partner protein, methylmalonyl-CoA mutase. The structure of MeaB confirms that it is a member of the G3E family of P-loop GTPases, which contains other putative metallochaperones HypB, CooC, and UreG. Interestingly, the so-called switch regions, responsible for signal transduction following GTP hydrolysis, are found at the dimer interface of MeaB instead of being positioned at the surface of the protein where its partner protein methylmalonyl-CoA mutase should bind. This observation suggests a large conformation change of MeaB must occur between the GDP- and GTP-bound forms of this protein. Because of their high sequence homology, the missense mutations in MMAA that result in methylmalonic aciduria have been mapped onto MeaB and, in conjunction with mutagenesis data, provide possible explanations for the pathology of this disease.

  1. Insights into the Molecular Activation Mechanism of the RhoA-specific Guanine Nucleotide Exchange Factor, PDZRhoGEF

    SciTech Connect (OSTI)

    Bielnicki, Jakub A.; Shkumatov, Alexander V.; Derewenda, Urszula; Somlyo, Avril V.; Svergun, Dmitri I.; Derewenda, Zygmunt S.

    2012-10-09

    PDZRhoGEF (PRG) belongs to a small family of RhoA-specific nucleotide exchange factors that mediates signaling through select G-protein-coupled receptors via G{alpha}{sub 12/13} and activates RhoA by catalyzing the exchange of GDP to GTP. PRG is a multidomain protein composed of PDZ, regulators of G-protein signaling-like (RGSL), Dbl-homology (DH), and pleckstrin-homology (PH) domains. It is autoinhibited in cytosol and is believed to undergo a conformational rearrangement and translocation to the membrane for full activation, although the molecular details of the regulation mechanism are not clear. It has been shown recently that the main autoregulatory elements of PDZRhoGEF, the autoinhibitory 'activation box' and the 'GEF switch,' which is required for full activation, are located directly upstream of the catalytic DH domain and its RhoA binding surface, emphasizing the functional role of the RGSL-DH linker. Here, using a combination of biophysical and biochemical methods, we show that the mechanism of PRG regulation is yet more complex and may involve an additional autoinhibitory element in the form of a molten globule region within the linker between RGSL and DH domains. We propose a novel, two-tier model of autoinhibition where the activation box and the molten globule region act synergistically to impair the ability of RhoA to bind to the catalytic DH-PH tandem. The molten globule region and the activation box become less ordered in the PRG-RhoA complex and dissociate from the RhoA-binding site, which may constitute a critical step leading to PRG activation.

  2. Land-use change trajectories up to 2050: insights from a global agro-economic model comparison

    SciTech Connect (OSTI)

    Schmitz, Christoph; van Meijl, Hans; Kyle, G. Page; Nelson, Gerald C.; Fujimori, Shinichiro; Gurgel, Angelo; Havlik, Petr; Heyhoe, Edwina; Mason d'Croz, Daniel; Popp, Alexander; Sands, Ronald; Tabeau, Andrzej; van der Mensbrugghe, Dominique; von Lampe, Martin; Wise, Marshall A.; Blanc, Elodie; Hasegawa, Tomoko; Kavallari, Aikaterini; Valin, Hugo

    2014-01-01

    Changes in agricultural land use have important implications for environmental services. Previous studies of agricultural land-use futures have been published indicating large uncertainty due to different model assumptions and methodologies. In this article we present a first comprehensive comparison of global agro-economic models that have harmonized drivers of population, GDP, and biophysical yields. The comparison allows us to ask two research questions: (1) How much cropland will be used under different socioeconomic and climate change scenarios? (2) How can differences in model results be explained? The comparison includes four partial and six general equilibrium models that differ in how they model land supply and amount of potentially available land. We analyze results of two different socioeconomic scenarios and three climate scenarios (one with constant climate). Most models (7 out of 10) project an increase of cropland of 1025% by 2050 compared to 2005 (under constant climate), but one model projects a decrease. Pasture land expands in some models, which increase the treat on natural vegetation further. Across all models most of the cropland expansion takes place in South America and sub-Saharan Africa. In general, the strongest differences in model results are related to differences in the costs of land expansion, the endogenous productivity responses, and the assumptions about potential cropland.

  3. Complete genome of the cellyloytic thermophile Acidothermus cellulolyticus 11B provides insights into its ecophysiological and evloutionary adaptations

    SciTech Connect (OSTI)

    Barabote, Ravi D.; Xie, Gary; Leu, David H.; Normand, Philippe; Necsulea, Anamaria; Daubin, Vincent; Medigue, Claudine; Adney, William S.; Xu,Xin Clare; Lapidus, Alla; Detter, Chris; Pujic, Petar; Bruce, David; Lavire, Celine; Challacombe, Jean F.; Brettin, Thomas S.; Berry, Alison M.

    2009-01-01

    We present here the complete 2.4 Mb genome of the cellulolytic actinobacterial thermophile, Acidothermus cellulolyticus 11B. New secreted glycoside hydrolases and carbohydrate esterases were identified in the genome, revealing a diverse biomass-degrading enzyme repertoire far greater than previously characterized, and significantly elevating the industrial value of this organism. A sizable fraction of these hydrolytic enzymes break down plant cell walls and the remaining either degrade components in fungal cell walls or metabolize storage carbohydrates such as glycogen and trehalose, implicating the relative importance of these different carbon sources. A novel feature of the A. cellulolyticus secreted cellulolytic and xylanolytic enzymes is that they are fused to multiple tandemly arranged carbohydrate binding modules (CBM), from families 2 and 3. Interestingly, CBM3 was found to be always N-terminal to CBM2, suggesting a functional constraint driving this organization. While the catalytic domains of these modular enzymes are either diverse or unrelated, the CBMs were found to be highly conserved in sequence and may suggest selective substrate-binding interactions. For the most part, thermophilic patterns in the genome and proteome of A. cellulolyticus were weak, which may be reflective of the recent evolutionary history of A. cellulolyticus since its divergence from its closest phylogenetic neighbor Frankia, a mesophilic plant endosymbiont and soil dweller. However, ribosomal proteins and non-coding RNAs (rRNA and tRNAs) in A. cellulolyticus showed thermophilic traits suggesting the importance of adaptation of cellular translational machinery to environmental temperature. Elevated occurrence of IVYWREL amino acids in A. cellulolyticus orthologs compared to mesophiles, and inverse preferences for G and A at the first and third codon positions also point to its ongoing thermoadaptation. Additional interesting features in the genome of this cellulolytic, hot-springs dwelling prokaryote include a low occurrence of pseudogenes or mobile genetic elements, an unexpected complement of flagellar genes, and presence of three laterally-acquired genomic islands of likely ecophysiological value.

  4. Stability of the standard Crank-Nicolson-Galerkin scheme applied to the diffusion-convection equation: Some new insights

    SciTech Connect (OSTI)

    Perrochet, P.; Berod, D. )

    1993-09-01

    A stability analysis of the classical Crank-Nicolson-Galerkin (CNG) scheme applied to the one-dimensional solute transport equation is proposed on the basis of two fairly different approaches. Using a space-time eigenvalue analysis, it is shown, at least for subsurface hydrology applications, that the CNG scheme is theoretically stable under the condition PeCr [le] 2, where Pe and Cr are the mesh Peclet and Courant numbers. Then, to assess the computational stability of the scheme, the amplification matrix is constructed, and its norm is displayed in the (Pe, Cr) space. The results indicate that the norm of the amplification matrix is never smaller than unity and exhibits a hyperbolic nature analogous to the above theoretical condition. 21 refs., 2 figs.

  5. Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation"

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of H{sub 2} oxidation/proton reduction using a model of nickel-based electrocatalysts that incorporates pendant amines in cyclic phosphorus ligands. These catalysts are attracting considerable attention owing to their high turnover rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond cleavage of H{sub 2} leading directly to two protonated amines in concert with a two-electron reduction of the Ni(II) site to form a Ni(0) diproton state. Proton reduction would involve a reverse symmetric bond formation. We report here an analysis that refutes the interpretation by these authors. We give, for the same model system, the structure of a heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and the pendant amines acting as Lewis bases. We present the associated intrinsic reaction coordinate (IRC) pathway connecting the dihydrogen (?{sup 2}-H{sub 2}) adduct and a hydrideproton state. We report also the transition state and associated IRC for the proton rearrangement from a hydrideproton state to a diproton state. Finally, we complete the characterization of the transition state reported by Vetere et al. through a determination of the corresponding IRC. In summary, H{sub 2} oxidation/proton reduction with this class of catalysts involves a heterolytic bond breaking/formation.

  6. Comment on 'New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation'

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L.; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of oxidation of H2 / proton reduction using a model nickel complex for nickel-based electrocatalysts with cyclic phosphorous ligands incorporating pendant amines. These catalysts are attracting considerable attention owing to their high turn-over rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond breaking (forming) of H2 directly to (from) two protonated amines in concert with a 2-electron reduction of the Ni(II) site to form a Ni(0) di-proton state. We show here that this interpretation is erroneous as we report the structure of an heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and of the pendant amines acting as Lewis bases. We determined the associated intrinsic reaction coordinate (IRC) pathway connecting the di-hydrogen (?2-H2) adduct and a hydride-proton state. We also characterize differently the nature of the transition state reported by these authors. H2 oxidation / proton reduction with this class of catalysts is a heterolytic process.

  7. Indias R&D for Energy Efficient Buildings: Insights for U.S. Cooperation with India

    SciTech Connect (OSTI)

    Yu, Sha; Evans, Meredydd

    2010-06-01

    This report outlines Indias current activities and future plans in building energy efficiency R&D and deployment, and maps them with R&D activities under the Department of Energys Building Technologies Program. The assessment, conducted by the Pacific Northwest National Laboratory in FY10, reviews major R&D programs in India including programs under the 11th Five-Year Plan, programs under the NEF, R&D and other programs under state agencies and ongoing projects in major research institutions .

  8. New insights on the propagation of pulsed atmospheric plasma streams: From single jet to multi jet arrays

    SciTech Connect (OSTI)

    Robert, E.; Darny, T.; Dozias, S.; Iseni, S.; Pouvesle, J. M.

    2015-12-15

    Atmospheric pressure plasma propagation inside long dielectric tubes is analyzed for the first time through nonintrusive and nonperturbative time resolved bi-directional electric field (EF) measurements. This study unveils that plasma propagation occurs in a region where longitudinal EF exists ahead the ionization front position usually revealed from plasma emission with ICCD measurement. The ionization front propagation induces the sudden rise of a radial EF component. Both of these EF components have an amplitude of several kV/cm for helium or neon plasmas and are preserved almost constant along a few tens of cm inside a capillary. All these experimental measurements are in excellent agreement with previous model calculations. The key roles of the voltage pulse polarity and of the target nature on the helium flow patterns when plasma jet is emerging in ambient air are documented from Schlieren visualization. The second part of this work is then dedicated to the development of multi jet systems, using two different setups, based on a single plasma source. Plasma splitting in dielectric tubes drilled with sub millimetric orifices, but also plasma transfer across metallic tubes equipped with such orifices are reported and analyzed from ICCD imaging and time resolved EF measurements. This allows for the design and the feasibility validation of plasma jet arrays but also emphasizes the necessity to account for voltage pulse polarity, target potential status, consecutive helium flow modulation, and electrostatic influence between the produced secondary jets.

  9. Insights into Substrate Specificity of NlpC/P60 Cell Wall Hydrolases Containing Bacterial SH3 Domains

    SciTech Connect (OSTI)

    Xu, Qingping; Mengin-Lecreulx, Dominique; Liu, Xueqian W.; Patin, Delphine; Farr, Carol L.; Grant, Joanna C.; Chiu, Hsiu-Ju; Jaroszewski, Lukasz; Knuth, Mark W.; Godzik, Adam; Lesley, Scott A.; Elsliger, Marc-André; Deacon, Ashley M.; Wilson, Ian A.

    2015-09-15

    ABSTRACT

    Bacterial SH3 (SH3b) domains are commonly fused with papain-like Nlp/P60 cell wall hydrolase domains. To understand how the modular architecture of SH3b and NlpC/P60 affects the activity of the catalytic domain, three putative NlpC/P60 cell wall hydrolases were biochemically and structurally characterized. These enzymes all have γ-d-Glu-A2pm (A2pm is diaminopimelic acid) cysteine amidase (ordl-endopeptidase) activities but with different substrate specificities. One enzyme is a cell wall lysin that cleaves peptidoglycan (PG), while the other two are cell wall recycling enzymes that only cleave stem peptides with an N-terminall-Ala. Their crystal structures revealed a highly conserved structure consisting of two SH3b domains and a C-terminal NlpC/P60 catalytic domain, despite very low sequence identity. Interestingly, loops from the first SH3b domain dock into the ends of the active site groove of the catalytic domain, remodel the substrate binding site, and modulate substrate specificity. Two amino acid differences at the domain interface alter the substrate binding specificity in favor of stem peptides in recycling enzymes, whereas the SH3b domain may extend the peptidoglycan binding surface in the cell wall lysins. Remarkably, the cell wall lysin can be converted into a recycling enzyme with a single mutation.

    IMPORTANCEPeptidoglycan is a meshlike polymer that envelops the bacterial plasma membrane and bestows structural integrity. Cell wall lysins and recycling enzymes are part of a set of lytic enzymes that target covalent bonds connecting the amino acid and amino sugar building blocks of the PG network. These hydrolases are involved in processes such as cell growth and division, autolysis, invasion, and PG turnover and recycling. To avoid cleavage of unintended substrates, these enzymes have very selective substrate specificities. Our biochemical and structural analysis of three modular NlpC/P60 hydrolases, one lysin, and two recycling enzymes, show that they may have evolved from a common molecular architecture, where the substrate preference is modulated by local changes. These results also suggest that new pathways for recycling PG turnover products, such as tracheal cytotoxin, may have evolved in bacteria in the human gut microbiome that involve NlpC/P60 cell wall hydrolases.

  10. INSIGHTS INTO SURFACE HYDROGENATION IN THE INTERSTELLAR MEDIUM: OBSERVATIONS OF METHANIMINE AND METHYL AMINE IN Sgr B2(N)

    SciTech Connect (OSTI)

    Halfen, D. T.; Ziurys, L. M.; Ilyushin, V. V. E-mail: lziurys@as.arizona.edu

    2013-04-10

    Multiple observations of methanimine (CH{sub 2}NH) and methyl amine (CH{sub 3}NH{sub 2}) have been performed toward Sgr B2(N) at 1, 2, and 3 mm using the Submillimeter Telescope and the 12 m antenna of the Arizona Radio Observatory. In the frequency range 68-280 GHz, 23 transitions of CH{sub 2}NH and 170 lines of CH{sub 3}NH{sub 2} have been observed as individual, distinguishable features, although some are partially blended with other lines. For CH{sub 2}NH, the line profiles indicate V{sub LSR} = 64.2 {+-} 1.4 km s{sup -1} and {Delta}V{sub 1/2} = 13.8 {+-} 2.8 km s{sup -1}, while V{sub LSR} = 63.7 {+-} 1.6 km s{sup -1} and {Delta}V{sub 1/2} = 15.1 {+-} 3.0 km s{sup -1} for CH{sub 3}NH{sub 2}, parameters that are very similar to those of other organic species in Sgr B2(N). From these data, rotational diagrams were constructed for both species. In the case of CH{sub 2}NH, a rotational temperature of T{sub rot} = 44 {+-} 13 K and a column density of N{sub tot} = (9.1 {+-} 4.4) Multiplication-Sign 10{sup 14} cm{sup -2} were determined from the analysis. For CH{sub 3}NH{sub 2}, T{sub rot} = 159 {+-} 30 K and N{sub tot} = (5.0 {+-} 0.9) Multiplication-Sign 10{sup 15} cm{sup -2}, indicating that this species is present in much warmer gas than CH{sub 2}NH. The fractional abundances for CH{sub 2}NH and CH{sub 3}NH{sub 2} were established to be f (H{sub 2}) Almost-Equal-To 3.0 Multiplication-Sign 10{sup -10} and f (H{sub 2}) Almost-Equal-To 1.7 Multiplication-Sign 10{sup -9}, respectively. It has been proposed that CH{sub 2}NH is formed on grains via hydrogenation of HCN; further hydrogenation of CH{sub 2}NH on surfaces leads to CH{sub 3}NH{sub 2}. However, given the dissimilarity between the rotational temperatures and distributions of CH{sub 2}NH and CH{sub 3}NH{sub 2} in Sgr B2, it is improbable that these species are closely related synthetically, at least in this source. Both CH{sub 2}NH and CH{sub 3}NH{sub 2} are more likely created by neutral-neutral processes in the gas phase.

  11. Insights from Smart Meters. Identifying Specific Actions, Behaviors and Characteristics that drive savings in Behavior-Based Programs

    SciTech Connect (OSTI)

    Todd, Annika; Perry, Michael; Smith, Brian; Sullivan, Michael; Cappers, Peter; Goldman, Charles A.

    2014-12-01

    In this report, we use smart meter data to analyze specific actions, behaviors, and characteristics that drive energy savings in a behavior-based (BB) program. Specifically, we examine a Home Energy Report (HER) program. These programs typically obtain 1% to 3% annual savings, and recent studies have shown hourly savings of between 0.5% and 3%. But what is driving these savings? What types of households tend to be “high-savers”, and what behaviors are they adopting? There are several possibilities: one-time behaviors (e.g., changing thermostat settings); reoccurring habitual behaviors (e.g., turning off lights); and equipment purchase behaviors (e.g., energy efficient appliances), and these may vary across households, regions, and over time.

  12. Insights into the respiratory tract microbiota of patients with cystic fibrosis during early Pseudomonas aeruginosa colonization

    SciTech Connect (OSTI)

    Keravec, Marlène; Mounier, Jérôme; Prestat, Emmanuel; Vallet, Sophie; Jansson, Janet K.; Burgaud, Gaëtan; Rosec, Sylvain; Gouriou, Stéphanie; Rault, Gilles; Coton, Emmanuel; Barbier, Georges; Héry-Arnaud, Geneviève

    2015-08-09

    Pseudomonas aeruginosa plays a major role in cystic fibrosis (CF) progression. Therefore, it is important to understand the initial steps of P. aeruginosa infection. The structure and dynamics of CF respiratory tract microbial communities during the early stages of P. aeruginosa colonization were characterized by pyrosequencing and cloning-sequencing. The respiratory microbiota showed high diversity, related to the young age of the CF cohort (mean age 10 years). Wide inter- and intra-individual variations were revealed. A common core microbiota of 5 phyla and 13 predominant genera was found, the majority of which were obligate anaerobes. A few genera were significantly more prevalent in patients never infected by P. aeruginosa. Persistence of an anaerobic core microbiota regardless of P. aeruginosa status suggests a major role of certain anaerobes in the pathophysiology of lung infections in CF. Some genera may be potential biomarkers of pulmonary infection state.

  13. Geochemical, metagenomic and metaproteomic insights into trace metal utilization by methane-oxidizing microbial consortia in sulfidic marine sediments

    SciTech Connect (OSTI)

    Glass, DR. Jennifer; Yu, DR. Hang; Steele, Joshua; Dawson, Katherine; Sun, S; Chourey, Karuna; Hettich, Robert {Bob} L; Orphan, V

    2014-01-01

    Microbes have obligate requirements for trace metals in metalloenzymes that catalyze important biogeochemical reactions. In anoxic methane- and sulfide-rich environments, microbes may have unique adaptations for metal acquisition and utilization due to decreased bioavailability as a result of metal sulfide precipitation. However, micronutrient cycling is largely unexplored in cold ( 10 C) and sulfidic (>1 mM H2S) deep-sea methane seep ecosystems. We investigated trace metal geochemistry and microbial metal utilization in methane seeps offshore Oregon and California, USA, and report dissolved concentrations of nickel (0.5-270 nM), cobalt (0.5-6 nM), molybdenum (10-5,600 nM) and tungsten (0.3-8 nM) in Hydrate Ridge sediment porewaters. Despite low levels of cobalt and tungsten, metagenomic and metaproteomic data suggest that microbial consortia catalyzing anaerobic oxidation of methane utilize both scarce micronutrients in addition to nickel and molybdenum. Genetic machinery for cobalt-containing vitamin B12 biosynthesis was present in both anaerobic methanotrophic archaea (ANME) and sulfate-reducing bacteria (SRB). Proteins affiliated with the tungsten-containing form of formylmethanofuran dehydrogenase were expressed in ANME from two seep ecosystems, the first evidence for expression of a tungstoenzyme in psychrotolerant microorganisms. Finally, our data suggest that chemical speciation of metals in highly sulfidic porewaters may exert a stronger influence on microbial bioavailability than total concentration

  14. Changes in Moisture Flux Over the Tibetan Plateau During 1979-2011: Insights from a High Resolution Simulation

    SciTech Connect (OSTI)

    Gao, Yanhong; Leung, Lai-Yung R.; Zhang, Yongxin; Cuo, Lan

    2015-05-01

    Net precipitation (precipitation minus evapotranspiration, P-E) changes from a high resolution regional climate simulation and its reanalysis forcing are analyzed over the Tibet Plateau (TP) and compared to the global land data assimilation system (GLDAS) product. The mechanism behind the P-E changes is explored by decomposing the column integrated moisture flux convergence into thermodynamic, dynamic, and transient eddy components. High-resolution climate simulation improves the spatial pattern of P-E changes over the best available global reanalysis. Improvement in simulating precipitation changes at high elevations contributes dominantly to the improved P-E changes. High-resolution climate simulation also facilitates new and substantial findings regarding the role of thermodynamics and transient eddies in P-E changes reflected in observed changes in major river basins fed by runoff from the TP. The analysis revealed the contrasting convergence/divergence changes between the northwestern and southeastern TP and feedback through latent heat release as an important mechanism leading to the mean P-E changes in the TP.

  15. The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

    SciTech Connect (OSTI)

    Vener, M. V.; Odinokov, A. V.; Wehmeyer, C.; Sebastiani, D.

    2015-06-07

    Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded ?-sheet structure. The 1 ?s NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898915 (2011)]. These structures are stabilized by the short {sup +}NH?O{sup ?} bonds. Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm{sup ?1}. It is caused by the asymmetric stretching vibrations of the {sup +}NH?O{sup ?} fragment. Result of the present paper suggests that infrared spectroscopy in the 20002800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in spectroscopic studies of peptides and proteins.

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

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

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

    2015-04-23

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

  17. Insights into substrate specificity of NlpC/P60 cell wall hydrolases containing bacterial SH3 domains

    SciTech Connect (OSTI)

    Xu, Qingping; Mengin-Lecreulx, Dominique; Liu, Xueqian W.; Patin, Delphine; Farr, Carol L.; Grant, Joanna C.; Chiu, Hsiu -Ju; Jaroszewski, Lukasz; Knuth, Mark W.; Godzik, Adam; Lesley, Scott A.; Elsliger, Marc -André; Deacon, Ashley M.; Wilson, Ian A.

    2015-09-15

    Bacterial SH3 (SH3b) domains are commonly fused with papain-like Nlp/P60 cell wall hydrolase domains. To understand how the modular architecture of SH3b and NlpC/P60 affects the activity of the catalytic domain, three putative NlpC/P60 cell wall hydrolases were biochemically and structurally characterized. In addition, these enzymes all have γ-d-Glu-A2pm (A2pm is diaminopimelic acid) cysteine amidase (ordl-endopeptidase) activities but with different substrate specificities. One enzyme is a cell wall lysin that cleaves peptidoglycan (PG), while the other two are cell wall recycling enzymes that only cleave stem peptides with an N-terminall-Ala. Their crystal structures revealed a highly conserved structure consisting of two SH3b domains and a C-terminal NlpC/P60 catalytic domain, despite very low sequence identity. Interestingly, loops from the first SH3b domain dock into the ends of the active site groove of the catalytic domain, remodel the substrate binding site, and modulate substrate specificity. Two amino acid differences at the domain interface alter the substrate binding specificity in favor of stem peptides in recycling enzymes, whereas the SH3b domain may extend the peptidoglycan binding surface in the cell wall lysins. Remarkably, the cell wall lysin can be converted into a recycling enzyme with a single mutation.

    Peptidoglycan is a meshlike polymer that envelops the bacterial plasma membrane and bestows structural integrity. Cell wall lysins and recycling enzymes are part of a set of lytic enzymes that target covalent bonds connecting the amino acid and amino sugar building blocks of the PG network. These hydrolases are involved in processes such as cell growth and division, autolysis, invasion, and PG turnover and recycling. To avoid cleavage of unintended substrates, these enzymes have very selective substrate specificities. Our biochemical and structural analysis of three modular NlpC/P60 hydrolases, one lysin, and two recycling enzymes, show that they may have evolved from a common molecular architecture, where the substrate preference is modulated by local changes. These results also suggest that new pathways for recycling PG turnover products, such as tracheal cytotoxin, may have evolved in bacteria in the human gut microbiome that involve NlpC/P60 cell wall hydrolases.

  18. Insights into substrate specificity of NlpC/P60 cell wall hydrolases containing bacterial SH3 domains

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

    Xu, Qingping; Mengin-Lecreulx, Dominique; Liu, Xueqian W.; Patin, Delphine; Farr, Carol L.; Grant, Joanna C.; Chiu, Hsiu -Ju; Jaroszewski, Lukasz; Knuth, Mark W.; Godzik, Adam; et al

    2015-09-15

    Bacterial SH3 (SH3b) domains are commonly fused with papain-like Nlp/P60 cell wall hydrolase domains. To understand how the modular architecture of SH3b and NlpC/P60 affects the activity of the catalytic domain, three putative NlpC/P60 cell wall hydrolases were biochemically and structurally characterized. In addition, these enzymes all have γ-d-Glu-A2pm (A2pm is diaminopimelic acid) cysteine amidase (ordl-endopeptidase) activities but with different substrate specificities. One enzyme is a cell wall lysin that cleaves peptidoglycan (PG), while the other two are cell wall recycling enzymes that only cleave stem peptides with an N-terminall-Ala. Their crystal structures revealed a highly conserved structure consisting ofmore » two SH3b domains and a C-terminal NlpC/P60 catalytic domain, despite very low sequence identity. Interestingly, loops from the first SH3b domain dock into the ends of the active site groove of the catalytic domain, remodel the substrate binding site, and modulate substrate specificity. Two amino acid differences at the domain interface alter the substrate binding specificity in favor of stem peptides in recycling enzymes, whereas the SH3b domain may extend the peptidoglycan binding surface in the cell wall lysins. Remarkably, the cell wall lysin can be converted into a recycling enzyme with a single mutation.Peptidoglycan is a meshlike polymer that envelops the bacterial plasma membrane and bestows structural integrity. Cell wall lysins and recycling enzymes are part of a set of lytic enzymes that target covalent bonds connecting the amino acid and amino sugar building blocks of the PG network. These hydrolases are involved in processes such as cell growth and division, autolysis, invasion, and PG turnover and recycling. To avoid cleavage of unintended substrates, these enzymes have very selective substrate specificities. Our biochemical and structural analysis of three modular NlpC/P60 hydrolases, one lysin, and two recycling enzymes, show that they may have evolved from a common molecular architecture, where the substrate preference is modulated by local changes. These results also suggest that new pathways for recycling PG turnover products, such as tracheal cytotoxin, may have evolved in bacteria in the human gut microbiome that involve NlpC/P60 cell wall hydrolases.« less

  19. Insights into Stabilization of the 99TcVO Core for Synthesis of 99TcVO Compounds

    SciTech Connect (OSTI)

    McGregor, Donna; Burton-Pye, Benjamin P.; Lukens, Wayne W.; Howell, Robertha C.; Francesconi, Lynn C.

    2014-01-01

    Synthesis of technetium-99 (99Tc; t1/2: 2.1 105 years, max: 253 keV) materials is of importance in studies of the nuclear fuel cycle where Tc is a major fission product (6percent thermal yield from 235U and 239Pu), in understanding radioactive tank waste composition, and in identifying 99mTc compounds for nuclear medicine imaging. One of the most useful synthetic starting materials, (NBu4)TcOCl4, is susceptible to disproportionation in water to form TcO4 and TcIV species, especially TcO2 2H2O. This unwanted reaction is especially problematic when working with ligands bearing hard donor atoms, such as oxygen, where the stability with the soft TcV=O3+ core may be low. Polyoxometalates (POMs) are such ligands. They possess defect sites with four hard oxygen atoms and show low (ca. 108) stability constants with transition metals. Tc complexes of POMs are molecular-level models for Tc metal oxide solid-state materials and can provide information on coordination and redox environments of metal oxides that stabilize low-valent Tc. In order to synthesize pure Tc POM complexes [TcVO(1-P2W17O61)]7 (TcVO-1) and [TcVO(2-P2W17O61)]7 (TcVO-2) from (NBu4)TcOCl4, we have identified strategies that minimize formation of TcIV species and optimize the formation of pure TcV species. The parameters that we consider are the amount of ethylene glycol, which is employed as a transfer ligand to prevent hydrolysis of (NBu4)TcOCl4, and the precipitating agent. The TcIV species that contaminates the non-optimized syntheses is likely a TcIV -oxido-bridged dimer [TcIV-(-O)2-TcIV]. We also employ a novel procedure where the 2 ligand is photoactivated and reduced (in the presence of a sacrificial electron donor) to subsequently reduce TcVIIO4 to an isolatable TcVO-2 product that is remarkably free of TcIV.

  20. Plasmonic excitations in ZnO/Ag/ZnO multilayer systems: Insight into interface and bulk electronic properties

    SciTech Connect (OSTI)

    Philipp, Martin; Knupfer, Martin; Buechner, Bernd; Gerardin, Hadia

    2011-03-15

    Electron energy-loss spectroscopy experiments in transmission were carried out on silver-based multi-layer systems, consisting of a silver layer of various thicknesses (8, 10 and 50 nm) sandwiched between two Al-doped ZnO layers. The films were produced by magnetron sputtering using potassium bromide single crystals as substrates. The electronic structure of these systems was probed and analyzed with respect to their plasmonic excitations, which can be basically split up into excitations of the electrons in the bulk silver and excitations at the ZnO:Al/Ag interface. A detailed examination of the momentum dependence of the plasmon peaks revealed a positive dispersion for both, the volume and the interface plasmon, where only for the first one a quadratic behavior (as expected for a free electron gas) could be observed. Furthermore, the peak width was analyzed and set into relation to electrical conductivity measurements by calculating the plasmon lifetime and the electron scattering rate. Here, a good agreement between these different methods was obtained.

  1. Insight into trade-off between wood decay and parasitism from the genome of a fungal forest pathogen

    SciTech Connect (OSTI)

    Olson, Ake; Aerts, Andrea; Asiegbu, Fred; Belbahri, Lassaad; Bouzid, Ourdia; Broberg, Anders; Canback, Bjorn; Coutinho, Pedro M.; Cullen, Dan; Dalman, Kerstin; Deflorio, Giuliana; van Diepen, Linda T. A.; Dunand, Christophe; Duplessis, Sebastien; Durling, Mikael; Gonthier, Paolo; Grimwood, Jane; Fossdal, Carl Gunnar; Hansson, David; Henrissat, Bernard; Hietala, Ari; Himmelstrand, Kajsa; Hoffmeister, Dirk; Hogberg, Nils; James, Timothy Y.; Karlsson, Magnus; Kohler, Annegret; Lucas, Susan; Lunden, Karl; Morin, Emmanuelle; Murat, Claude; Park, Jongsun; Raffaello, Tommaso; Rouze, Pierre; Salamov, Asaf; Schmutz, Jeremy; Solheim, Halvor; Stahlberg, Jerry; Velez, Heriberto; de Vries, Ronald P.; Wiebenga, Ad; Woodward, Steve; Yakovlev, Igor; Garbelotto, Matteo; Martin, Francis; Grigoriev, Igor V.; Stenlid, Jan

    2012-01-01

    Parasitism and saprotrophic wood decay are two fungal strategies fundamental for succession and nutrient cycling in forest ecosystems. An opportunity to assess the trade-off between these strategies is provided by the forest pathogen and wood decayer Heterobasidion annosum sensu lato. We report the annotated genome sequence and transcript profiling, as well as the quantitative trait loci mapping, of one member of the species complex: H. irregulare. Quantitative trait loci critical for pathogenicity, and rich in transposable elements, orphan and secreted genes, were identified. A wide range of cellulose-degrading enzymes are expressed during wood decay. By contrast, pathogenic interaction between H. irregulare and pine engages fewer carbohydrate-active enzymes, but involves an increase in pectinolytic enzymes, transcription modules for oxidative stress and secondary metabolite production. Our results show a trade-off in terms of constrained carbohydrate decomposition and membrane transport capacity during interaction with living hosts. Our findings establish that saprotrophic wood decay and necrotrophic parasitism involve two distinct, yet overlapping, processes.

  2. Crystal structure of human dynein light chain Dnlc2A: Structural insights into the interaction with IC74

    SciTech Connect (OSTI)

    Liu Junfeng; Wang Zhanxin; Wang Xinquan; Tang Qun; An Xiaomin; Gui Lulu; Liang Dongcai . E-mail: dcliang@sun5.ibp.ac.cn

    2006-10-27

    The human light chain of the motor protein dynein, Dnlc2A, is also a novel TGF-{beta}-signaling component, which is altered with high frequency in epithelial ovarian cancer. It is an important mediator of dynein and the development of cancer, owing to its ability to bind to the dynein intermediate light chain (DIC) IC74 and to regulate TGF-{beta}-dependent transcriptional events. Here we report the 2.1-A crystal structure of Dnlc2A using single anomalous diffraction. The proteins form a homodimer in solution and interact mainly through the helix {alpha}{sub 2}, strand {beta}{sub 3}, and the loop following this strand in each protein to generate a 10-stranded {beta}-sheet core. The surface of the {beta}-sheet core is mainly positively charged and predicted (by software PPI-Pred) to be the site that interacts with other partners. At the same time, the residues 79-82, 88, and 90 of each molecule formed two holes in the core. Residue 89 of each molecule, which is crucial for the DIC binding function of Dnlc2A, is within the holes. On the basis of these observations, we propose that the homodimer is the structural and functional unit maintained by hydrogen bonding interactions and hydrophobic packing, and that the patch of the surface of the {beta}-sheet core is the main area of interaction with other partners. Furthermore, the two holes would be the key sites to interact with IC74.

  3. Structural insight into dynamic bypass of the major cisplatin-DNA adduct by Y-family polymerase Dpo4

    SciTech Connect (OSTI)

    Wong, Jimson H.Y.; Brown, Jessica A.; Suo, Zucai; Blum, Paul; Nohmi, Takehiko; Ling, Hong

    2010-08-23

    Y-family DNA polymerases bypass Pt-GG, the cisplatin-DNA double-base lesion, contributing to the cisplatin resistance in tumour cells. To reveal the mechanism, we determined three structures of the Y-family DNA polymerase, Dpo4, in complex with Pt-GG DNA. The crystallographic snapshots show three stages of lesion bypass: the nucleotide insertions opposite the 3{prime}G (first insertion) and 5{prime}G (second insertion) of Pt-GG, and the primer extension beyond the lesion site. We observed a dynamic process, in which the lesion was converted from an open and angular conformation at the first insertion to a depressed and nearly parallel conformation at the subsequent reaction stages to fit into the active site of Dpo4. The DNA translocation-coupled conformational change may account for additional inhibition on the second insertion reaction. The structures illustrate that Pt-GG disturbs the replicating base pair in the active site, which reduces the catalytic efficiency and fidelity. The in vivo relevance of Dpo4-mediated Pt-GG bypass was addressed by a dpo-4 knockout strain of Sulfolobus solfataricus, which exhibits enhanced sensitivity to cisplatin and proteomic alterations consistent with genomic stress.

  4. Insight from simulations of single-well injection-withdrawal tracer tests on simple and complex fractures

    SciTech Connect (OSTI)

    Tsang, C.-F.; Doughty, C.

    2009-08-06

    The single-well injection withdrawal (SWIW) test, a tracer test utilizing only one well, is proposed as a useful contribution to site characterization of fractured rock, as well as providing parameters relevant to tracer diffusion and sorption. The usual conceptual model of flow and solute transport through fractured rock with low matrix permeability involves solute advection and dispersion through a fracture network coupled with diffusion and sorption into the surrounding rock matrix. Unlike two-well tracer tests, results of SWIW tests are ideally independent of advective heterogeneity, channeling and flow dimension, and, instead, focus on diffusive and sorptive characteristics of tracer (solute) transport. Thus, they can be used specifically to study such characteristics and evaluate the diffusive parameters associated with tracer transport through fractured media. We conduct simulations of SWIW tests on simple and complex fracture models, the latter being defined as having two subfractures with altered rock blocks in between and gouge material in their apertures. Using parameters from the Aspo site in Sweden, we calculate and study SWIW tracer breakthrough curves (BTCs) from a test involving four days of injection and then withdrawal. By examining the peak concentration C{sub pk} of the SWIW BTCs for a variety of parameters, we confirm that C{sub pk} is largely insensitive to the fracture advective flow properties, in particular to permeability heterogeneity over the fracture plane or to subdividing the flow into two subfractures in the third dimension orthogonal to the fracture plane. The peak arrival time t{sub pk} is not a function of fracture or rock properties, but is controlled by the time schedule of the SWIW test. The study shows that the SWIW test is useful for the study of tracer diffusion-sorption processes, including the effect of the so-called flow-wetted surface (FWS) of the fracture. Calculations with schematic models with different FWS values are conducted and the possibility of direct in situ measurement of FWS with SWIW tests is demonstrated.

  5. New insights into low-temperature oxidation of propane from synchrotron photoionization mass spectrometry and multi-scale informatics modeling

    SciTech Connect (OSTI)

    Welz, Oliver; Burke, Michael P.; Antonov, Ivan O.; Goldsmith, C. Franklin; Savee, John David; Osborn, David L.; Taatjes, Craig A.; Klippenstein, Stephen J.; Sheps, Leonid

    2015-04-10

    We studied low-temperature propane oxidation at P = 4 Torr and T = 530, 600, and 670 K by time-resolved multiplexed photoionization mass spectrometry (MPIMS), which probes the reactants, intermediates, and products with isomeric selectivity using tunable synchrotron vacuum UV ionizing radiation. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ~1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. At all three temperatures, the major stable product species is propene, formed in the propyl + O2 reactions by direct HO2 elimination from both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 4)% at 530 K, (55 11)% at 600 K, and (86 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, C3H6O isomers methyloxirane, oxetane, acetone, and propanal are detected as minor products. Our measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multiscale informatics approach, presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zdor, J.; Taatjes, C. A.; Sheps, L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. J. Phys. Chem A. 2015, DOI: 10.1021/acs.jpca.5b01003). Additionally, we found that the model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radicalradical reactions.

  6. Direct Experimental Evaluation of the Grain Boundaries Gas Content in PWR fuels: New Insight and Perspective of the ADAGIO Technique

    SciTech Connect (OSTI)

    Pontillon, Y.; Noirot, J.; Caillot, L.

    2007-07-01

    Over the last decades, many analytical experiments (in-pile and out-of-pile) have underlined the active role of the inter-granular gases on the global fuel transient behavior under accidental conditions such as RIA and/or LOCA. In parallel, the improvement of fission gas release modeling in nuclear fuel performance codes needs direct experimental determination/validation regarding the local gas distribution inside the fuel sample. In this context, an experimental program, called 'ADAGIO' (French acronym for Discriminating Analysis of Accumulation of Inter-granular and Occluded Gas), has been initiated through a joint action of CEA, EDF and AREVA NP in order to develop a new device/technique for quantitative and direct measurement of local fission gas distribution within an irradiated fuel pellet. ADAGIO technique is based on the fact that fission gas inventory (intra and inter-granular parts) can be distinguished by controlled fuel oxidation, since grain boundaries oxidize faster than the bulk. The purpose of the current paper is to present both the methodology and the associated results of the ADAGIO program performed at CEA. It has been divided into two main parts: (i) feasibility (UO{sub 2} and MOX fuels), (ii) application on high burn up UO{sub 2} fuel. (authors)

  7. New insights into the thermodynamic behavior of 2LiBH4-MgH2 composite for hydrogen storage

    SciTech Connect (OSTI)

    Cova, Federico; Ronnebro, Ewa; Choi, Yong-Joon; Gennari, Fabiana; Larochette, Pierre

    2015-06-15

    The composite 2LiBH4:MgH2 has been studied as a possible hydrogen storage material due to its high storage capacity. The present work is directed towards the clarification of the thermodynamic behavior of the system, especially in the temperature region above 400C. We reveal different reaction paths during hydrogen absorption and desorption at various temperatures which has important implication for applications. At temperatures higher than 413C, the observation of two different absorption pressure plateaus indicates that two different reactions occur, however, below this temperature there is only one plateau present in the system. During desorption, the double plateau can be observed at temperatures as low as 375C.

  8. Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign

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

    Mechem, David B.; Giangrande, Scott E.; Wittman, Carly S.; Borque, Paloma; Toto, Tami; Kollias, Pavlos

    2015-03-13

    A case of shallow cumulus and precipitating cumulus congestus sampled at the Atmospheric Radiation Measurement (ARM) Program Southern Great Plains (SGP) supersite is analyzed using a multi-sensor observational approach and numerical simulation. Observations from a new radar suite surrounding the facility are used to characterize the evolving statistical behavior of the precipitating cloud system. This is accomplished using distributions of different measures of cloud geometry and precipitation properties. Large-eddy simulation (LES) with size-resolved (bin) microphysics is employed to determine the forcings most important in producing the salient aspects of the cloud system captured in the radar observations. Our emphasis ismore » on assessing the importance of time-varying vs. steady-state large-scale forcing on the model's ability to reproduce the evolutionary behavior of the cloud system. Additional consideration is given to how the characteristic spatial scale and homogeneity of the forcing imposed on the simulation influences the evolution of cloud system properties. Results indicate that several new scanning radar estimates such as distributions of cloud top are useful to differentiate the value of time-varying (or at least temporally well-matched) forcing on LES solution fidelity.« less

  9. Molecular-Level Insights into the Reactivity of Siloxane-Based Electrolytes at a Lithium-Metal Anode

    SciTech Connect (OSTI)

    Assary, Rajeev S.; Lu, Jun; Luo, Xiangyi; Zhang, Xiaoyi; Ren, Yang; Wu, Huiming; Albishri, Hassan M.; El-Hady, D. A.; Al-Bogami, A. S.; Curtiss, Larry A.; Amine, Khalil

    2014-07-21

    A molecular-level understanding of the reactions that occur at the lithium-metal anode/electrolyte interphase is essential to improve the performance of Li–O2 batteries. Experimental and computational techniques are applied to explore the reactivity of tri(ethylene glycol)-substituted trimethylsilane (1NM3), a siloxane-based ether electrolyte, at the lithium-metal anode. In situ/ex situ X-ray diffraction and Fourier-transform infrared spectroscopy studies provide evidence of the formation of lithium hydroxide and lithium carbonates at the anode upon gradual degradation of the metallic lithium anode and the solvent molecules in the presence of oxygen. Density functional calculations performed to obtain a mechanistic understanding of the reductive decomposition of 1NM3 indicate that the decomposition does not require any apparent barrier to produce lithium hydroxide and lithium carbonates when the reduced 1NM3 solvent molecules interact with the oxygen crossing over from the cathode. This study indicates that degradation may be more significant in the case of the 1NM3 solvent, compared to linear ethers such as tetraglyme or dioxalone, because of its relatively high electron affinity. Also, both protection of the lithium metal and prevention of oxygen crossover to the anode are essential for minimizing electrolyte and anode decomposition.

  10. New insights into potential functions for the protein 4.1superfamily of proteins in kidney epithelium

    SciTech Connect (OSTI)

    Calinisan, Venice; Gravem, Dana; Chen, Ray Ping-Hsu; Brittin,Sachi; Mohandas, Narla; Lecomte, Marie-Christine; Gascard, Philippe

    2005-06-17

    Members of the protein 4.1 family of adapter proteins are expressed in a broad panel of tissues including various epithelia where they likely play an important role in maintenance of cell architecture and polarity and in control of cell proliferation. We have recently characterized the structure and distribution of three members of the protein 4.1 family, 4.1B, 4.1R and 4.1N, in mouse kidney. We describe here binding partners for renal 4.1 proteins, identified through the screening of a rat kidney yeast two-hybrid system cDNA library. The identification of putative protein 4.1-based complexes enables us to envision potential functions for 4.1 proteins in kidney: organization of signaling complexes, response to osmotic stress, protein trafficking, and control of cell proliferation. We discuss the relevance of these protein 4.1-based interactions in kidney physio-pathology in the context of their previously identified functions in other cells and tissues. Specifically, we will focus on renal 4.1 protein interactions with beta amyloid precursor protein (beta-APP), 14-3-3 proteins, and the cell swelling-activated chloride channel pICln. We also discuss the functional relevance of another member of the protein 4.1 superfamily, ezrin, in kidney physiopathology.

  11. comparative transcriptomics between Synechococcus PCC 7942 and Synechocystis PCC 6803 provide insights into mechanisms of adaptation to stress.

    SciTech Connect (OSTI)

    Billis, Konstantinos; Mavrommatis, Konstantinos; Billini, Maria; Tripp, Harry J.; Kyrpides, Nikos

    2014-03-21

    Background: Synechococcus sp. PCC 7942 and Synechocystis sp. PCC 6803 are model cyanobacteria from which the metabolism and adaptive responses of other cyanobacteria are inferred. Here we report the gene expression response of these two strains to a variety of nutrient and environmental stresses of varying duration, using transcriptomics. Our data comprise both stranded and 5? enriched libraries in order to elucidate many aspects of the transcriptome. Results: Both organisms were exposed to stress conditions due to nutrient deficiency (inorganic carbon) or change of environmental conditions (salinity, temperature, pH, light) sampled at 1 and 24 hours after the application of stress. The transcriptome profile of each strain revealed similarities and differences in gene expression for photosynthetic and respiratory electron transport chains and carbon fixation. Transcriptome profiles also helped us improve the structural annotation of the genome and identify possible missed genes (including anti-sense) and determine transcriptional units (operons). Finally, we predicted association of proteins of unknown function biochemical pathways by associating them to well-characterized ones based on their transcript levels correlation. Conclusions: Overall, this study results an informative annotation of those species and the comparative analysis of the response of the two organisms revealed similarities but also significant changes in the way they respond to external stress and the duration of the response

  12. Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign

    SciTech Connect (OSTI)

    Mechem, David B.; Giangrande, Scott E.; Wittman, Carly S.; Borque, Paloma; Toto, Tami; Kollias, Pavlos

    2015-03-13

    A case of shallow cumulus and precipitating cumulus congestus sampled at the Atmospheric Radiation Measurement (ARM) Program Southern Great Plains (SGP) supersite is analyzed using a multi-sensor observational approach and numerical simulation. Observations from a new radar suite surrounding the facility are used to characterize the evolving statistical behavior of the precipitating cloud system. This is accomplished using distributions of different measures of cloud geometry and precipitation properties. Large-eddy simulation (LES) with size-resolved (bin) microphysics is employed to determine the forcings most important in producing the salient aspects of the cloud system captured in the radar observations. Our emphasis is on assessing the importance of time-varying vs. steady-state large-scale forcing on the model's ability to reproduce the evolutionary behavior of the cloud system. Additional consideration is given to how the characteristic spatial scale and homogeneity of the forcing imposed on the simulation influences the evolution of cloud system properties. Results indicate that several new scanning radar estimates such as distributions of cloud top are useful to differentiate the value of time-varying (or at least temporally well-matched) forcing on LES solution fidelity.

  13. Insights from Smart Meters: Ramp Up, Dependability, and Short-Term Persistence of Savings from Home Energy Reports

    Broader source: Energy.gov [DOE]

    In this report, we use smart meter data to analyze the ramp-up, dependability, and short-term persistence of savings in one type of BB program: Home Energy Reports (HERs). In these programs, reports are mailed to households on a monthly, bi-monthly, or even quarterly basis. The reports provide energy tips and information about how a household's energy use compares to its neighbors. HERs typically obtain 1% to 3% annual electricity savings; several studies report that savings from mature HERs persist over multiple years while the programs are running (and decay after the reports are discontinued).

  14. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

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

    Tsyshevsky, Roman; Sharia, Onise; Kuklja, Maija

    2016-02-19

    Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our ownmore » first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.« less

  15. New insight into UO2F2 particulate structure by micro-Raman spectroscopy

    SciTech Connect (OSTI)

    Stefaniak, Elzbieta A.; Darchuk, Larysa; Sapundjiev, Danislav; Kips, Ruth E.; Aregbe, Yetunde; Grieken, Rene Van

    2013-02-19

    Uranyl fluoride particles produced via hydrolysis of uranium hexafluoride have been deposited on different substrates: polished graphite disks, silver foil, stainless steel and gold-coated silicon wafer, and measured with micro-Raman spectroscopy (MRS). All three metallic substrates enhanced the Raman signal delivered by UO2F2 in comparison to graphite. The fundamental stretching of the U–O band appeared at 867 cm–1 in case of the graphite substrate, while in case of the others it was shifted to lower frequencies (down to 839 cm–1). All applied metallic substrates showed the expected effect of Raman signal enhancement; however the gold layer appeared to be most effective. Lastly, application of new substrates provides more information on the molecular structure of uranyl fluoride precipitation, which is interesting for nuclear safeguards and nuclear environmental analysis.

  16. Structural insights into substrate specificity of Feruloyl-CoA 6’-Hydroxylase from Arabidopsis thaliana

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

    Sun, Xinxiao; Zhou, Dayong; Kandavelu, Palani; Zhang, Hua; Yuan, Qipeng; Wang, Bi -Cheng; Rose, John; Yan, Yajun

    2015-05-20

    Coumarins belong to an important class of plant secondary metabolites. Feruloyl-CoA 6’-hydroxylase (F6’H), a 2-oxoglutarate dependent dioxygenase (2OGD), catalyzes a pivotal step in the biosynthesis of a simple coumarin scopoletin. In this study, we determined the 3-dimensional structure of the F6’H1 apo enzyme by X-ray crystallography. It is the first reported structure of a 2OGD enzyme involved in coumarin biosynthesis and closely resembles the structure of Arabidopsis thaliana anthocyanidin synthase. To better understand the mechanism of enzyme catalysis and substrate specificity, we also generated a homology model of a related ortho-hydroxylase (C2’H) from sweet potato. By comparing these two structures,more » we targeted two amino acid residues and verified their roles in substrate binding and specificity by site-directed mutagenesis.« less

  17. Mechanistic insights into mode of action of potent natural antagonists of BACE-1 for checking Alzheimer’s plaque pathology

    SciTech Connect (OSTI)

    Dhanjal, Jaspreet Kaur; Goyal, Sukriti; Sharma, Sudhanshu; Hamid, Rabia; Grover, Abhinav

    2014-01-17

    Highlights: •Accumulation of Aβ plaques is one of the major pathology associated with Alzheimer’s disease. •Inhibition of β-Secretase or BACE-1 offers a viable prospect to check the growth of these plaques. •A large virtual dataset of natural compounds was screened against BACE-1. •Top two hits were analyzed for thermodynamic and structural stability using MD simulations. •Their detailed binding mode of actions were elucidated. -- Abstract: Alzheimer’s is a neurodegenerative disorder resulting in memory loss and decline in cognitive abilities. Accumulation of extracellular beta amyloidal plaques is one of the major pathology associated with this disease. β-Secretase or BACE-1 performs the initial and rate limiting step of amyloidic pathway in which 37–43 amino acid long peptides are generated which aggregate to form plaques. Inhibition of this enzyme offers a viable prospect to check the growth of these plaques. Numerous efforts have been made in recent years for the generation of BACE-1 inhibitors but many of them failed during the preclinical or clinical trials due to drug related or drug induced toxicity. In the present work, we have used computational methods to screen a large dataset of natural compounds to search for small molecules having BACE-1 inhibitory activity with low toxicity to normal cells. Molecular dynamics simulations were performed to analyze molecular interactions between the screened compounds and the active residues of the enzyme. Herein, we report two natural compounds of inhibitory nature active against β-secretase enzyme of amyloidic pathway and are potent lead molecules against Alzheimer’s disease.

  18. Molecular Level Insights into Thermally Induced [alpha]-Chymotrypsinogen A Amyloid Aggregation Mechanism and Semiflexible Protofibril Morphology

    SciTech Connect (OSTI)

    Zhang, Aming; Jordan, Jacob L.; Ivanova, Magdalena I.; Weiss, IV., William F.; Roberts, Christopher J.; Fernandez, Erik J.

    2010-12-07

    Understanding nonnative protein aggregation is critical not only to a number of amyloidosis disorders but also for the development of effective and safe biopharmaceuticals. In a series of previous studies [Weiss et al. (2007) Biophys. J. 93, 4392-4403; Andrews et al. (2007) Biochemistry 46, 7558-7571; Andrews et al. (2008) Biochemistry 47, 2397-2403], {alpha}-chymotrypsinogen A (aCgn) and bovine granulocyte colony stimulating factor (bG-CSF) have been shown to exhibit the kinetic and morphological features of other nonnative aggregating proteins at low pH and ionic strength. In this study, we investigated the structural mechanism of aCgn aggregation. The resultant aCgn aggregates were found to be soluble and exhibited semiflexible filamentous aggregate morphology under transmission electron microscopy. In addition, the filamentous aggregates were demonstrated to possess amyloid characteristics by both Congo red binding and X-ray diffraction. Peptide level hydrogen exchange (HX) analysis suggested that a buried native {beta}-sheet comprised of three peptide segments (39-46, 51-64, and 106-114) reorganizes into the cross-{beta} amyloid core of aCgn aggregates and that at least 50% of the sequence adopts a disordered structure in the aggregates. Furthermore, the equimolar, bimodal HX labeling distribution observed for three reported peptides (65-102, 160-180, and 229-245) suggested a heterogeneous assembly of two molecular conformations in aCgn aggregates. This demonstrates that extended {beta}-sheet interactions typical of the amyloid are sufficiently strong that a relatively small fraction of polypeptide sequence can drive formation of filamentous aggregates even under conditions favoring colloidal stability.

  19. Andromeda (M31) optical and infrared disk survey. I. Insights in wide-field near-IR surface photometry

    SciTech Connect (OSTI)

    Sick, Jonathan; Courteau, Stphane; Cuillandre, Jean-Charles; McDonald, Michael; De Jong, Roelof; Tully, R. Brent

    2014-05-01

    We present wide-field near-infrared J and K{sub s} images of the Andromeda Galaxy (M31) taken with WIRCam at the Canada-France-Hawaii Telescope as part of the Andromeda Optical and Infrared Disk Survey. This data set allows simultaneous observations of resolved stars and near-infrared (NIR) surface brightness across M31's entire bulge and disk (within R = 22 kpc), permitting a direct test of the stellar composition of near-infrared light in a nearby galaxy. Here we develop NIR observation and reduction methods to recover a uniform surface brightness map across the 3 1 disk of M31 with 27 WIRCam fields. Two sky-target nodding strategies are tested, and we find that strictly minimizing sky sampling latency cannot improve background subtraction accuracy to better than 2% of the background level due to spatio-temporal variations in the NIR skyglow. We fully describe our WIRCam reduction pipeline and advocate using flats built from night-sky images over a single night, rather than dome flats that do not capture the WIRCam illumination field. Contamination from scattered light and thermal background in sky flats has a negligible effect on the surface brightness shape compared to the stochastic differences in background shape between sky and galaxy disk fields, which are ?0.3% of the background level. The most dramatic calibration step is the introduction of scalar sky offsets to each image that optimizes surface brightness continuity. Sky offsets reduce the mean surface brightness difference between observation blocks from 1% to <0.1% of the background level, though the absolute background level remains statistically uncertain to 0.15% of the background level. We present our WIRCam reduction pipeline and performance analysis to give specific recommendations for the improvement of NIR wide-field imaging methods.

  20. China’s R&D for Energy Efficient Buildings: Insights for U.S. Cooperation with China

    SciTech Connect (OSTI)

    Yu, Sha; Evans, Meredydd

    2010-04-01

    This report includes an evaluation of China’s current activities and future direction in building energy efficiency R&D and its relevance to DOE’s R&D activities under the Building Technologies Program in the Office of Energy Efficiency and Renewable Energy. The researchers reviewed the major R&D programs in China including the so-called 973 Program, the 863 Program, and the Key Technology R&D Program1 as well as the research activities of major research institutes. The report also reviewed several relevant documents of the Chinese government, websites (including the International Energy Agency and national and local governments in China), newsletters, and financial information listed in the program documents and websites.