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  1. Advanced Vehicle Testing Activity (AVTA) - Vehicle Testing and

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

    Demonstration Activities | Department of Energy Activity (AVTA) - Vehicle Testing and Demonstration Activities Advanced Vehicle Testing Activity (AVTA) - Vehicle Testing and Demonstration Activities 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon vss_01_francfort.pdf More Documents & Publications AVTA HEV, NEV, BEV and HICEV Demonstrations and Testing AVTA … PHEV Demonstrations and

  2. AVTA: 2012 Toyota Prius PHEV Downloadable Dynamometer Database...

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

    More Documents & Publications AVTA: 2012 Chevrolet Volt PHEV Downloadable Dynamometer Database Reports AVTA: 2009 Volkswagen Jetta TDI Diesel Downloadable Dynamometer Database ...

  3. Advanced Vehicle Testing Activity (AVTA) - Vehicle Testing and...

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

    More Documents & Publications AVTA HEV, NEV, BEV and HICEV Demonstrations and Testing AVTA PHEV Demonstrations and Testing Advanced Vehicle Benchmarking of HEVs and PHEVs

  4. AVTA: Hydrogen Internal Combustion Engine Vehicle Specifications...

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

    Hydrogen Internal Combustion Engine Vehicle Specifications and Test Procedures AVTA: Hydrogen Internal Combustion Engine Vehicle Specifications and Test Procedures PDF icon HICEV ...

  5. Vehicle Technologies Office: AVTA - Electric Vehicle Community...

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

    Vehicle Technologies Office: AVTA - Electric Vehicle Community and Fleet Readiness Data and Reports Making plug-in electric vehicles (PEVs, also known as electric cars) as ...

  6. Vehicle Technologies Office: AVTA - Evaluating Military Bases...

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

    Military Bases and Fleet Readiness for Electric Vehicles Vehicle Technologies Office: AVTA - Evaluating Military Bases and Fleet Readiness for Electric Vehicles The Vehicle...

  7. Vehicle Technologies Office: AVTA - Evaluating National Parks...

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

    National Parks and Forest Service Fleets for Plug-in Electric Vehicles Vehicle Technologies Office: AVTA - Evaluating National Parks and Forest Service Fleets for Plug-in Electric...

  8. AVTA: Neighborhood Electric Vehicle Specifications and Test Procedures...

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

    Neighborhood Electric Vehicle Specifications and Test Procedures AVTA: Neighborhood Electric Vehicle Specifications and Test Procedures PDF icon NEVAmerica Technical Specifications ...

  9. AVTA: EVSE Testing - NYSERDA Electric Vehicle Charging Infrastructure...

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

    Testing - NYSERDA Electric Vehicle Charging Infrastructure Reports AVTA: EVSE Testing - NYSERDA Electric Vehicle Charging Infrastructure Reports The Vehicle Technologies Office's ...

  10. Vehicle Technologies Office AVTA: Light Duty Alternative Fuel and Advanced

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

    Vehicle Data | Department of Energy Office AVTA: Light Duty Alternative Fuel and Advanced Vehicle Data Vehicle Technologies Office AVTA: Light Duty Alternative Fuel and Advanced Vehicle Data The Vehicle Technologies Office (VTO) supports testing and data collection on a wide range of advanced and alternative fuel vehicles and technologies through the Advanced Vehicle Testing Activity (AVTA) . The following table has downloadable performance, reliability, and driver behavior data for selected

  11. AVTA: Hybrid Electric Vehicle Specifications and Test Procedures...

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

    Hybrid Electric Vehicle Specifications and Test Procedures AVTA: Hybrid Electric Vehicle Specifications and Test Procedures PDF icon Fleet Test and Evaluation Procedure PDF icon ...

  12. AVTA: Urban Electric Vehicle Specifications and Test Procedures...

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

    Urban Electric Vehicle Specifications and Test Procedures AVTA: Urban Electric Vehicle Specifications and Test Procedures PDF icon UEVAmerica Specifications PDF icon ETA-UTP001 ...

  13. AVTA: Full-Size Electric Vehicle Specifications and Test Procedures...

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

    Full-Size Electric Vehicle Specifications and Test Procedures AVTA: Full-Size Electric Vehicle Specifications and Test Procedures PDF icon EV America Test Specifications PDF icon ...

  14. Vehicle Technologies Office - AVTA: Hybrid-Electric Delivery...

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

    Delivery Vehicles Vehicle Technologies Office - AVTA: Hybrid-Electric Delivery Vehicles The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a ...

  15. Vehicle Technologies Office - AVTA: Hybrid-Electric Tractor Vehicles...

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

    Tractor Vehicles Vehicle Technologies Office - AVTA: Hybrid-Electric Tractor Vehicles The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a ...

  16. AVTA: Plug-in Hybrid Electric Vehicle Specifications and Test...

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

    PDF icon DRAFT - Integrated Test Plan and Evaluation Program for Review for Plug-in Hybrid Electric Vehicles (PHEVs) More Documents & Publications AVTA: Hybrid Electric Vehicle ...

  17. AVTA: Chargepoint America | Department of Energy

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

    Chargepoint America AVTA: Chargepoint America ChargePoint America deployed 4,600 public and private charging stations in 9 metropolitan areas. ChargePoint America Recovery Act Charging Infrastructure Reports ChargePoint America Recovery Act Project Map of Charging Units

  18. AVTA: The EV Project | Department of Energy

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

    The EV Project AVTA: The EV Project The EV Project partnered with city, regional and state governments, utilities, and other organizations in 18 cities to deploy about 12,500 public and residential charging stations. It also demonstrated 8,650 plug-in electric vehicles. ARRA EV Project Overview Reports ARRA EV Project Overview Reports ARRA EV Project Annual Infrastructure Reports ARRA EV Project Charging Infrastructure Data Summary Reports ARRA EV Project Nissan Leaf Data Summary Reports ARRA EV

  19. Vehicle Technologies Office: AVTA - Medium and Heavy Duty Vehicle Data

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

    and Results | Department of Energy Medium and Heavy Duty Vehicle Data and Results Vehicle Technologies Office: AVTA - Medium and Heavy Duty Vehicle Data and Results The Vehicle Technologies Office supports work to collect extensive data on light-duty, medium-duty and heavy-duty vehicles through the Advanced Vehicle Testing Activity (AVTA). Idaho National Laboratory and the National Renewable Energy Laboratory (NREL) test and evaluate medium and heavy-duty fleet vehicles that use hybrid

  20. AVTA: Bidirectional Fast Charging Report | Department of Energy

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

    Bidirectional Fast Charging Report AVTA: Bidirectional Fast Charging Report 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 report is an analysis of bi-directional fast charging, as informed by the AVTA's

  1. AVTA: Vehicle to EVSE Smart Grid Communications Report | Department of

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

    Energy AVTA: Vehicle to EVSE Smart Grid Communications Report AVTA: Vehicle to EVSE Smart Grid Communications Report 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 report describes results from

  2. Vehicle Technologies Office: AVTA - Evaluating Military Bases and Fleet

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

    Readiness for Electric Vehicles | Department of Energy Military Bases and Fleet Readiness for Electric Vehicles Vehicle Technologies Office: AVTA - Evaluating Military Bases and Fleet Readiness for Electric Vehicles 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. Through the AVTA, Idaho National Laboratory also does fleet and other analysis to

  3. Vehicle Technologies Office: AVTA - Evaluating National Parks and Forest

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

    Service Fleets for Plug-in Electric Vehicles | Department of Energy National Parks and Forest Service Fleets for Plug-in Electric Vehicles Vehicle Technologies Office: AVTA - Evaluating National Parks and Forest Service Fleets for Plug-in Electric Vehicles 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. Through the AVTA, Idaho National Laboratory

  4. AVTA: Chrysler RAM PHEV Pickups | Department of Energy

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

    Chrysler RAM PHEV Pickups AVTA: Chrysler RAM PHEV Pickups Chrysler tested and deployed 140 demonstration Chrysler RAM plug-in hybrid electric pick-up trucks around the country. Chrysler RAM Experimental PHEV Pickup Truck Recovery Act Project Testing Results Chrysler RAM Experimental PHEV Pickup Truck Recovery Act Project Testing Results - Phase 2 Chrysler RAM Experimental PHEV Pickup Truck Recovery Act Project Map

  5. Vehicle Technologies Office: AVTA- Neighborhood All-Electric Vehicles

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Data on the following vehicles is available in downloadable form: 2013 BRP Commander Electric, 2010 Electric Vehicles International E-Mega, 2009 Vantage Pickup EVX1000, and 2009 Vantage Van EVC1000.

  6. Vehicle Technologies Office: AVTA- Compressed Natural Gas Vehicles

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Data on the 2012 Honda Civic CNG is available in downloadable form.

  7. Vehicle Technologies Office: AVTA- Diesel Internal Combusion Engine Vehicles

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Downloadable data on the following vehicles is available: 2014 Chevrolet Cruze Diesel, 2013 Volkswagen Jetta TDI, and 2009 Volkswagen Jetta TDI.

  8. AVTA: Airport Ground Support Equipment Specifications and Test Procedures |

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

    Department of Energy Airport Ground Support Equipment Specifications and Test Procedures AVTA: Airport Ground Support Equipment Specifications and Test Procedures PDF icon eGSE America Electric Baggage Tow Tractor (EBTT) Technical Specifications PDF icon eGSE America Electric Aircraft PushBack Tractor (EAPT) Technical Specifications PDF icon eGSE America Electric Aircraft Cargo Conveyor (EACC) Technical Specifications PDF icon ETA-GAC001 Control, Close-out, and Storage of Documentation PDF

  9. AVTA: Full-Size Electric Vehicle Specifications and Test Procedures |

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

    Department of Energy Full-Size Electric Vehicle Specifications and Test Procedures AVTA: Full-Size Electric Vehicle Specifications and Test Procedures PDF icon EV America Test Specifications PDF icon ETA-TP001 Implementation of SAE Standard J1263, February 1996 - Road Load Measurement and Dynamometer Simulation Using Coastdown Techniques PDF icon ETA-TP002 Implementation of SAE Standard J1666, May 1993 - Electric Vehicle Acceleration, Gradeability, and Deceleration Test Procedure PDF icon

  10. AVTA: Hybrid Electric Vehicle Specifications and Test Procedures |

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

    Department of Energy Hybrid Electric Vehicle Specifications and Test Procedures AVTA: Hybrid Electric Vehicle Specifications and Test Procedures PDF icon Fleet Test and Evaluation Procedure PDF icon HEVAmerica Technical Specifications PDF icon HEV Baseline Test Sequence PDF icon HEV End of Life Test Sequence PDF icon ETA-HTP01 Implementation of SAE Standard J1263 February 1996 - Road Load Measurement and Dynamometer Simulation Using Coastdown Techniques PDF icon ETA-HTP02 Implementation of

  11. AVTA: Hydrogen Internal Combustion Engine Vehicle Specifications and Test

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

    Procedures | Department of Energy Hydrogen Internal Combustion Engine Vehicle Specifications and Test Procedures AVTA: Hydrogen Internal Combustion Engine Vehicle Specifications and Test Procedures PDF icon HICEV Technical Specifications PDF icon HICEV America Test Sequence PDF icon ETA-HITP01 Implementation of SAE Standard J1263 - Road Load Measurements and Dynamometer Simulation Using Coast Down Techniques PDF icon ETA-HITP02 Implementation of SAE Standard J1666 May93 - HICE Vehicle

  12. AVTA: Neighborhood Electric Vehicle Specifications and Test Procedures |

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

    Department of Energy Neighborhood Electric Vehicle Specifications and Test Procedures AVTA: Neighborhood Electric Vehicle Specifications and Test Procedures PDF icon NEVAmerica Technical Specifications PDF icon NEVAmerica Test Sequence PDF icon ETA-NTP002 Implementation of SAE Standard J1666 May 93 - Electric Vehicle Acceleration, Gradeability, and Deceleration Test Procedure PDF icon ETA-NTP004 Electric Vehicle Constant Speed Range Test PDF icon ETA-NTP005 Electric Vehicle Rough Road Course

  13. AVTA: Urban Electric Vehicle Specifications and Test Procedures |

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

    Department of Energy Urban Electric Vehicle Specifications and Test Procedures AVTA: Urban Electric Vehicle Specifications and Test Procedures PDF icon UEVAmerica Specifications PDF icon ETA-UTP001 Implementation of SAE Standard J1263, Feb. 1996 - Road Load Measurement and Dynamometer Simulation Using Coastdown Techniques PDF icon ETA-UTP002 Implementation of SAE Standard J1666, May 1993 - Electric Vehicle Acceleration, Gradeability, and Deceleration Test Procedure PDF icon ETA-UTP003

  14. AVTA: Oil Bypass Filter Specifications and Test Procedures | Department of

    Office of Environmental Management (EM)

    Energy Oil Bypass Filter Specifications and Test Procedures AVTA: Oil Bypass Filter Specifications and Test Procedures PuraDYN Oil Bypass Filtration System Evaluation Test Plan methodology is used in the testing of all oil bypass filters on the buses at the Idaho National Laboratory. PDF icon PuraDYN Oil Bypass Filtration System Evaluation Test Plan More Documents & Publications Demonstrated Petroleum Reduction Using Oil Bypass Filter Technology on Heavy and Light Vehicles Effects of

  15. Vehicle Technologies Office: AVTA - Battery Testing Data | Department of

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

    Energy Battery Testing Data Vehicle Technologies Office: AVTA - Battery Testing Data For plug-in electric vehicles to achieve widespread market adoption, vehicle batteries must have excellent real-world performance. Through the Advanced Vehicle Testing Activity, the Vehicle Technologies Office supports work to test vehicles, including battery packs, in on-road, real-world conditions. The procedure manuals for the pack-level testing are available from the USCAR Electrochemical Energy Storage

  16. Vehicle Technologies Office: AVTA - Electric Vehicle Charging Equipment

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

    (EVSE) Testing Data | Department of Energy Charging Equipment (EVSE) Testing Data Vehicle Technologies Office: AVTA - Electric Vehicle Charging Equipment (EVSE) Testing Data Electric vehicle chargers (otherwise known as Electric Vehicle Supply Equipment - EVSE) are a fundamental part of the plug-in electric vehicle system. Currently, there are three major types of EVSE: AC Level 1, AC Level 2, and DC Fast Charging. For an overview of the types of EVSE, see the Alternative Fuel Data Center's

  17. AVTA: 2010 Ford Fusion HEV Testing Results | Department of Energy

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

    Ford Fusion HEV Testing Results AVTA: 2010 Ford Fusion HEV Testing Results 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 Ford Fusion hybrid-electric

  18. AVTA: 2010 Mercedes Benz HEV Testing Results | Department of Energy

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

    0 Mercedes Benz HEV Testing Results AVTA: 2010 Mercedes Benz HEV Testing Results 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 Mercedes Benz

  19. AVTA: 2011 Chevrolet Volt Testing Results | Department of Energy

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

    1 Chevrolet Volt Testing Results AVTA: 2011 Chevrolet Volt Testing Results 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 Chevrolet Volt 2011. The baseline

  20. AVTA: 2011 Honda CRZ HEV Testing Results | Department of Energy

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

    Honda CRZ HEV Testing Results AVTA: 2011 Honda CRZ HEV Testing Results 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 2011 Honda CRZ hybrid electric vehicle.

  1. AVTA: 2012 Toyota Prius PHEV Downloadable Dynamometer Database Reports |

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

    Department of Energy 2 Toyota Prius PHEV Downloadable Dynamometer Database Reports AVTA: 2012 Toyota Prius PHEV Downloadable Dynamometer Database Reports 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

  2. AVTA: Aerovironment AC Level 2 Charging System Testing Results | Department

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

    of Energy Aerovironment AC Level 2 Charging System Testing Results AVTA: Aerovironment AC Level 2 Charging System Testing Results 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 report describes

  3. AVTA: Battery Testing - DC Fast Charging's Effects on PEV Batteries |

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

    Department of Energy Battery Testing - DC Fast Charging's Effects on PEV Batteries AVTA: Battery Testing - DC Fast Charging's Effects on PEV Batteries 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

  4. AVTA: Hasdec DC Fast Charging Testing Results | Department of Energy

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

    Hasdec DC Fast Charging Testing Results AVTA: Hasdec DC Fast Charging Testing Results 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 report describes results from testing done on the Hasdec DC fast

  5. AVTA: Idaho National Laboratory Experimental Hybrid Shuttle Bus Testing

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

    Results | Department of Energy Idaho National Laboratory Experimental Hybrid Shuttle Bus Testing Results AVTA: Idaho National Laboratory Experimental Hybrid Shuttle Bus Testing Results 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

  6. AVTA: PHEV Demand and Energy Cost Demonstration Report | Department of

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

    Energy PHEV Demand and Energy Cost Demonstration Report AVTA: PHEV Demand and Energy Cost Demonstration Report 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 report describes results from a

  7. AVTA: PLUGLESS Level 2 Wireless Charging Testing Results | Department of

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

    Energy PLUGLESS Level 2 Wireless Charging Testing Results AVTA: PLUGLESS Level 2 Wireless Charging Testing Results 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 report describes results from testing

  8. Vehicle Technologies Office - AVTA: All Electric Delivery Trucks |

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

    Department of Energy Delivery Trucks Vehicle Technologies Office - AVTA: All Electric Delivery Trucks 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 set of reports (part of the medium and heavy-duty

  9. Vehicle Technologies Office - AVTA: Hybrid-Electric Delivery Vehicles |

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

    Department of Energy Delivery Vehicles Vehicle Technologies Office - AVTA: Hybrid-Electric Delivery Vehicles 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 set of reports (part of the medium and

  10. Vehicle Technologies Office - AVTA: Hybrid-Electric Tractor Vehicles |

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

    Department of Energy Tractor Vehicles Vehicle Technologies Office - AVTA: Hybrid-Electric Tractor Vehicles 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 set of reports (part of the medium and

  11. AVTA: Plug-in Hybrid Electric Vehicle Specifications and Test Procedures |

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

    Department of Energy Plug-in Hybrid Electric Vehicle Specifications and Test Procedures AVTA: Plug-in Hybrid Electric Vehicle Specifications and Test Procedures Plug-in Hybrid Electric Vehicle Test Plan PDF icon DRAFT - Integrated Test Plan and Evaluation Program for Review for Plug-in Hybrid Electric Vehicles (PHEVs) More Documents & Publications AVTA: Hybrid Electric Vehicle Specifications and Test Procedures Vehicle Technologies Office: 2010 Vehicle and Systems Simulation and Testing

  12. AVTA Voltec AC Level 1 and Level 2 Charging Systems Testing Results |

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

    Department of Energy AVTA Voltec AC Level 1 and Level 2 Charging Systems Testing Results AVTA Voltec AC Level 1 and Level 2 Charging Systems Testing Results 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

  13. Vehicle Technologies Office: AVTA- Start-Stop (Micro) Hybrid Vehicles Performance Data

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Performance and testing data on the stop-start hybrid versions of the following vehicles is available: 2010 Smart Fortwo, 2010 Volkswagen Golf Diesel, and 2010 Mazda3 Hatchback.

  14. Vehicle Technologies Office: AVTA - Plug-in Electric Vehicle On-Road

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

    Demonstration Data | Department of Energy Plug-in Electric Vehicle On-Road Demonstration Data Vehicle Technologies Office: AVTA - Plug-in Electric Vehicle On-Road Demonstration Data Through the American Recovery and Reinvestment Act, the Vehicle Technologies Office (VTO) accelerated the electrification of the nation's vehicle fleet. VTO invested $400 million in 18 projects to demonstrate plug-in electric vehicles (PEVs, also known as electric cars) and infrastructure, including 10

  15. Vehicle Technologies Office: AVTA- All-Electric Vehicle (Car) Performance Data

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Downloadable performance and testing data on the all-electric versions of the following vehicles is available: 2014 Smart Electric Drive Coupe, 2013 Ford Focus, 2013 Nissan Leaf, 2012 Mitsubishi i-MiEV, 2012 Nissan Leaf, 2011 Nissan Leaf, 2010 USPS eLLV Conversions, and 2009 BMW Mini-E.

  16. AVTA: Blink AC Level 2 Charging System Testing Results | Department of

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

    Energy Blink AC Level 2 Charging System Testing Results AVTA: Blink AC Level 2 Charging System Testing Results 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 report describes results from testing

  17. AVTA: ChargePoint AC Level 2 Charging System Testing Results | Department

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

    of Energy ChargePoint AC Level 2 Charging System Testing Results AVTA: ChargePoint AC Level 2 Charging System Testing Results 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 report describes results

  18. AVTA: Clipper Creek AC Level 2 Charging System Testing Results | Department

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

    of Energy Clipper Creek AC Level 2 Charging System Testing Results AVTA: Clipper Creek AC Level 2 Charging System Testing Results 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 report describes

  19. AVTA: GE Energy WattStation AC Level 2 Charging System Testing Results |

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

    Department of Energy Energy WattStation AC Level 2 Charging System Testing Results AVTA: GE Energy WattStation AC Level 2 Charging System Testing Results 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

  20. AVTA: GE Smart Grid Capable AC Level 2 Testing Results | Department of

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

    Energy GE Smart Grid Capable AC Level 2 Testing Results AVTA: GE Smart Grid Capable AC Level 2 Testing Results 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 report describes results from testing

  1. AVTA: SPX AC Level 2 Charging System Testing Results | Department of Energy

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

    SPX AC Level 2 Charging System Testing Results AVTA: SPX AC Level 2 Charging System Testing Results 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 report describes results from testing done on the SPX

  2. AVTA: Schneider AC Level 2 Charging System Testing Results | Department of

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

    Energy Schneider AC Level 2 Charging System Testing Results AVTA: Schneider AC Level 2 Charging System Testing Results 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 report describes results from

  3. AVTA: Siemens-VersiCharge AC Level 2 Charging System Testing Results |

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

    Department of Energy Siemens-VersiCharge AC Level 2 Charging System Testing Results AVTA: Siemens-VersiCharge AC Level 2 Charging System Testing Results 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

  4. Vehicle Technologies Office: AVTA- Hybrid Electric Vehicles Performance and Testing Data

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. This page provides data on the hybrid electric versions of the Volkswagen Jetta, Ford C-Max, Chevrolet Malibu, Honda Civic, Hyundai Sonata, Honda CRZ, Honda Civic with Advanced Experimental Ultra Lead Acid Battery, Mercedes Benz, Toyota Prius Gen III, Ford Fusion, Honda Insight and Honda CR-Z.

  5. Vehicle Technologies Office: AVTA- Plug-In Hybrid Electric Vehicles Performance and Testing Data

    Broader source: Energy.gov [DOE]

    The Advanced Vehicle Testing Activity (AVTA) uses standard procedures and test specifications to test and collect data from vehicles on dynamometers, closed test tracks, and on-the-road. Data on the plug-in hybrid electric version of the following vehicles is available: 2013 Ford Fusion Energi, 2013 Ford C-Max Energi Fleet, 2013 Ford C-Max Energi, 2012 Chevrolet Volt, 2012 Toyota Prius, 2013 Toyota Prius, 2013 Chevrolet Volt, 2011 Chrysler Town & Country, 2010 Quantum Escape, and 2010 Ford Escape Advanced Research Vehicle.

  6. AVTA: Reports on Plug-in Electric Vehicle Readiness at 3 DOD Facilities

    Broader source: Energy.gov [DOE]

    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 analyze data and survey results on readiness for the use of plug-in electric vehicles on the Naval Air Station Jacksonville, Naval Station Mayport, and Joint Base Lewis McChord, as informed by the AVTA's testing on plug-in electric vehicle charging equipment. This research was conducted by Idaho National Laboratory.

  7. AVTA: Vehicle to Grid Power Flow Regulations and Building Codes Review

    Broader source: Energy.gov [DOE]

    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 report is a review of Vehicle-to-Grid power flow regulations and building codes, as informed by the AVTA's testing on plug-in electric vehicle charging equipment. This research was conducted by Idaho National Laboratory.

  8. AVTA: Battery Testing- Electric Drive and Advanced Battery and Components Testbed

    Broader source: Energy.gov [DOE]

    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 AVTA runs the Electric Drive and Advanced Battery and Components Testbed to capture batteries’ real-world performance. The Testbed simulates battery charging as well as on-road driving. Researchers run the Testbed on a daily basis on cycles that represent typical driving and charging patterns. This research was conducted by Idaho National Laboratory.

  9. AVTA: EVSE Charging Protocol for On and Off-Peak Demand

    Broader source: Energy.gov [DOE]

    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 report is a description of development of a charge protocol to take advantage of off and on-peak demand economics at facilities, as informed by the AVTA's testing on plug-in electric vehicle charging equipment. This research was conducted by Idaho National Laboratory.

  10. Vehicle Technologies Office: Advanced Vehicle Testing Activity (AVTA) Data and Results

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office supports work to develop test procedures and carry out testing on a wide range of advanced vehicles and technologies through the Advanced Vehicle Testing Activity (AVTA). These standard procedures and test specifications are used to test and collect data from vehicles on dynamometers, closed test tracks and on-the-road testing for hybrid electric vehicles (HEVs), plug-in hybrid electric vehicles (PHEVs), all-electric vehicles (EVs), neighborhood electric vehicles (NEVs), diesel vehicles and compressed natural gas (CNG) vehicles. In addition, it also tests components such as batteries and charging infrastructure.

  11. AVTA: Battery Testing- Best Practices for Responding to Emergency Incidents in Plug-in Electric Vehicles (EV)

    Broader source: Energy.gov [DOE]

    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 report describes best practices for responding to emergency incidents involving plug-in electric vehicle batteries, based on the AVTA's testing of PEV batteries. This research was conducted by Idaho National Laboratory.

  12. AVTA- ARRA

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following report describes lessons learned about the consumer charging behavior from the EV Project. The EV Project partnered with city, regional and state governments, utilities, and other organizations in 16 cities to deploy about 14,000 Level 2 PEV chargers and 300 DC fast chargers. It also deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. This research was conducted by Idaho National Laboratory.

  13. Idaho National Laboratory Testing of Advanced Technology Vehicles |

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

    Department of Energy 2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon vss021_francfort_2012_o.pdf More Documents & Publications Idaho National Laboratory Testing of Advanced Technology Vehicles Vehicle Technologies Office Merit Review 2014: Idaho National Laboratory Testing of Advanced Technology Vehicles AVTA HEV, NEV, BEV and HICEV Demonstrations and Testing

  14. Demonstrated Petroleum Reduction Using Oil Bypass Filter Technology on

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

    Heavy and Light Vehicles | Department of Energy Demonstrated Petroleum Reduction Using Oil Bypass Filter Technology on Heavy and Light Vehicles Demonstrated Petroleum Reduction Using Oil Bypass Filter Technology on Heavy and Light Vehicles 2004 Diesel Engine Emissions Reduction (DEER) Conference Presentation: Idaho National Engineering and Enviroonmental Laboratory PDF icon 2004_deer_francfort.pdf More Documents & Publications AVTA: Oil Bypass Filter Specifications and Test Procedures

  15. Inner Area Principles

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

    Inner Area Principles The Inner Area principles proposed by the Tri-Parties are a good beginning toward consideration of what kind of approach will be needed to remedy the problems of the Central Plateau. However, the Board feels that some principles have been overlooked in the preparation of these. [1] While it has been generally agreed that designated waste disposal facilities of the Inner Area (like ERDF and IDF) would not be candidates for remediation. What happened to the remedial approach

  16. Suspensions: Basic principles

    SciTech Connect (OSTI)

    Schramm, L.L.

    1996-12-31

    This paper introduces the occurrence, properties, and importance of suspensions in the petroleum industry. The principles of colloid science are central to an understanding of these suspensions. These principles may be applied to suspensions in different ways to achieve quite different results: a stable useful suspension in one application and the destabilization of an undesirable suspension in another. 55 refs., 19 figs., 2 tabs.

  17. Mach's holographic principle

    SciTech Connect (OSTI)

    Khoury, Justin; Parikh, Maulik

    2009-10-15

    Mach's principle is the proposition that inertial frames are determined by matter. We put forth and implement a precise correspondence between matter and geometry that realizes Mach's principle. Einstein's equations are not modified and no selection principle is applied to their solutions; Mach's principle is realized wholly within Einstein's general theory of relativity. The key insight is the observation that, in addition to bulk matter, one can also add boundary matter. Given a space-time, and thus the inertial frames, we can read off both boundary and bulk stress tensors, thereby relating matter and geometry. We consider some global conditions that are necessary for the space-time to be reconstructible, in principle, from bulk and boundary matter. Our framework is similar to that of the black hole membrane paradigm and, in asymptotically anti-de Sitter space-times, is consistent with holographic duality.

  18. AVTA Vehicle Component Cost Model

    Broader source: Energy.gov [DOE]

    2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C.

  19. AVTA: ARRA EV Project Overview

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following document describes the context of the EV Project, which partnered with city, regional and state governments, utilities, and other organizations in 16 cities to deploy about 14,000 Level 2 PEV chargers and 300 DC fast chargers. It also deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. This research was conducted by Idaho National Laboratory.

  20. GENERAL PRINCIPLES OF AGREEMENT

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

    GENERAL PRINCIPLES OF AGREEMENT HWB-14-20 and HWB-14-21 These General Principles of Agreement ("Principles of Agreement") are agreed upon by the New Mexico Environment Department ("NMED"), and the United States Department of Energy ("DOE"), Los Alamos National Security, LLC ("LANS"), and Nuclear Waste Partnership, LLC ("NWP") (collectively, with DOE and LANS, the "DOE Permittees") for the purpose of resolving Compliance Order Nos.

  1. American Evaluation Association Guiding Principles for Evaluators...

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

    American Evaluation Association Guiding Principles for Evaluators, 2004 American Evaluation Association Guiding Principles for Evaluators, 2004 Five principles developed by...

  2. Energy Literacy Essential Principle #5

    SciTech Connect (OSTI)

    2015-03-11

    Energy Literacy Essential Principle #5: Energy decisions are influenced by economic, political, environmental, and social factors.

  3. Energy Literacy Essential Principle #1

    SciTech Connect (OSTI)

    2014-12-02

    Energy Literacy Essential Principle #1: Energy is a physical quantity that follows precise natural laws.

  4. Energy Literacy Essential Principle #3

    SciTech Connect (OSTI)

    2014-12-02

    Energy Literacy Essential Principle #3: Biological processes depend on energy flow through the Earth system.

  5. 7 Energy Literacy Principles | Department of Energy

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

    7 Energy Literacy Principles 7 Energy Literacy Principles 7 Energy Literacy Principles File seven_principles_slide.pptx More Documents & Publications Energy Literacy 7 Energy Literacy Principles Energy Literacy Quick Start Guide Introduction to Energy Literacy Energy Literacy Videos

  6. Energy Literacy Essential Principle #2

    SciTech Connect (OSTI)

    2014-12-02

    Energy Literacy Essential Principle #2: Physical processes on Earth are the result of energy flow through the Earth system.

  7. Energy Literacy Essential Principle #7

    SciTech Connect (OSTI)

    2015-03-11

    Energy Literacy Essential Principle #7: The quality of life of individuals and societies is affected by energy choices.

  8. Energy Literacy Essential Principle #6

    SciTech Connect (OSTI)

    2015-03-12

    Energy Literacy Essential Principle #6: The amount of energy used by human society depends on many factors.

  9. Underlying Quality Principles

    Broader source: Energy.gov [DOE]

    These principles are consistent with Integrated Safety Management Policy, P 450.4A and support ISM implementation. 1. Define Policies and Objectives--Ensure they are Understood and Accepted. Management must set expectations for the organization as a whole before employees can do their jobs, satisfy their customers, and strive to improve the quality of their work. This is accomplished by developing and implementing specific policies and objectives that reflect the operating philosophy of the facility's management. Once these policies and objectives have been established, all managers must take the necessary actions to ensure that each employee shares their vision of the organization's purpose.

  10. Dynamical principles in neuroscience

    SciTech Connect (OSTI)

    Rabinovich, Mikhail I.; Varona, Pablo; Selverston, Allen I.; Abarbanel, Henry D. I.

    2006-10-15

    Dynamical modeling of neural systems and brain functions has a history of success over the last half century. This includes, for example, the explanation and prediction of some features of neural rhythmic behaviors. Many interesting dynamical models of learning and memory based on physiological experiments have been suggested over the last two decades. Dynamical models even of consciousness now exist. Usually these models and results are based on traditional approaches and paradigms of nonlinear dynamics including dynamical chaos. Neural systems are, however, an unusual subject for nonlinear dynamics for several reasons: (i) Even the simplest neural network, with only a few neurons and synaptic connections, has an enormous number of variables and control parameters. These make neural systems adaptive and flexible, and are critical to their biological function. (ii) In contrast to traditional physical systems described by well-known basic principles, first principles governing the dynamics of neural systems are unknown. (iii) Many different neural systems exhibit similar dynamics despite having different architectures and different levels of complexity. (iv) The network architecture and connection strengths are usually not known in detail and therefore the dynamical analysis must, in some sense, be probabilistic. (v) Since nervous systems are able to organize behavior based on sensory inputs, the dynamical modeling of these systems has to explain the transformation of temporal information into combinatorial or combinatorial-temporal codes, and vice versa, for memory and recognition. In this review these problems are discussed in the context of addressing the stimulating questions: What can neuroscience learn from nonlinear dynamics, and what can nonlinear dynamics learn from neuroscience?.

  11. State Agreements-In-Principle

    Broader source: Energy.gov [DOE]

    The EM Office of Regulatory Compliance coordinates within EM offices and other Departmental organizations to review proposed Agreements-in-Principle (AIPs) with States. We review proposed...

  12. Principle Power | Open Energy Information

    Open Energy Info (EERE)

    Zip: 94120 Sector: Renewable Energy Product: Principle Power is a global independent power producer committed to delivering green, sustainable products through financing and...

  13. Energy Literacy Essential Principle #4

    SciTech Connect (OSTI)

    2014-12-02

    Energy Literacy Essential Principle #4: Various sources of energy can be used to power human activities, and often this energy must be transferred from source to destination.

  14. Guiding Principles for Successfully Implementing Industrial Energy...

    Office of Environmental Management (EM)

    Guiding Principles for Successfully Implementing Industrial Energy Assessment Recommendations Guiding Principles for Successfully Implementing Industrial Energy Assessment...

  15. Multiple Motivations Institutional Change Principle

    Broader source: Energy.gov [DOE]

    The multiple motivations principle suggests that a portfolio approach—rather than a single strategy—may be required to achieve change. Research demonstrates that people and institutions adopt new...

  16. Central Plateau Inner Area Cleanup Principles

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

    Inner Area Cleanup Principles * Cleanup Principles are the initial conditions and approaches to developing cleanup decisions in the Inner Area * These Principles will guide the development of the Remedial Investigations and Feasibility Studies (RI/FS) * These Principles will help DOE produce RI/FS documents to better meet regulator expectations * Formal agreement on cleanup, as influenced by these Principles, does not happen until the Record of Decision What are Cleanup Principles? 2 * The Inner

  17. Design Principles for Materials with Magnetic Functionality ...

    Office of Scientific and Technical Information (OSTI)

    Design Principles for Materials with Magnetic Functionality Citation Details In-Document Search Title: Design Principles for Materials with Magnetic Functionality This report ...

  18. Design Principles for Materials with Magnetic Functionality ...

    Office of Scientific and Technical Information (OSTI)

    Design Principles for Materials with Magnetic Functionality Citation Details In-Document Search Title: Design Principles for Materials with Magnetic Functionality You are ...

  19. Energy Literacy: Essential Principles and Fundamental Concepts...

    Energy Savers [EERE]

    Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy...

  20. ADR Principles of Conduct | Department of Energy

    Energy Savers [EERE]

    Principles of Conduct ADR Principles of Conduct This document briefly discusses 7 principles that, if followed by all parties to a mediation, significantly enhance the probablity of finding a mutually agreed upon solution to almost any dispute. PDF icon OCPR-HQ-010 Final - ADR Principles of Conflct Resolution.pdf More Documents & Publications Mediation Process Employee Reminders Management Reminders

  1. Pauli Principle and Pion Scattering

    DOE R&D Accomplishments [OSTI]

    Bethe, H. A.

    1972-10-01

    It is pointed out that if the Pauli principle is taken into account in the discussion of pion scattering by complex nuclei (as it ought, of course, to be) some rather implausible consequences of some earlier treatments of this problem can be avoided. (auth)

  2. AVTA: ARRA EV Project Vehicle Placement Maps

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following maps describe where the EV Project deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  3. AVTA: ARRA EV Project Overview Reports

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports provide summary overviews of the EV Project, which partnered with city, regional and state governments, utilities, and other organizations in 16 cities to deploy about 14,000 Level 2 PEV chargers and 300 DC fast chargers. It also deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  4. AVTA: 2010 Quantum Escape PHEV Testing Results

    Broader source: Energy.gov [DOE]

    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 Quantum Escape PHEV, an experimental model not currently for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  5. AVTA: 2013 Chevrolet Malibu HEV Testing Results

    Broader source: Energy.gov [DOE]

    VTO's National Laboratories have tested and collected both dynamometer and fleet data for the Chevy Malibu HEV (a hybrid electric vehicle).

  6. AVTA: 2013 Honda Civic HEV Testing Results

    Broader source: Energy.gov [DOE]

    VTO's National Laboratories have tested and collected both dynamometer and fleet data for the Honda Civic HEV (a hybrid electric vehicle).

  7. AVTA: 2012 CNG Honda Civic Testing Results

    Broader source: Energy.gov [DOE]

    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 2012 Compressed Natural Gas Honda Civic GX. Baseline and other data collected at Idaho National Laboratory is in the attached documents. Baseline 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.

  8. AVTA: ARRA EV Project Annual Infrastructure Reports

    Broader source: Energy.gov [DOE]

    These reports summarize charging behavior of drivers that participated in the EV Project, which deployed 14,000 Level 2 PEV chargers and 300 fast chargers.

  9. AVTA: 2011 Hyundai Sonata HEV Testing Results

    Broader source: Energy.gov [DOE]

    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 2011 Hyundai Sonata hybrid electric vehicle. Baseline data, which provides a point of comparison for the other test results, was collected at two different research laboratories. 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.

  10. AVTA: 2013 Toyota Prius PHEV Testing Results

    Broader source: Energy.gov [DOE]

    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 Toyota Prius PHEV 2013. 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...). The reports for download here are based on research done at Idaho National Laboratory. Taken together, these reports give an overall view of how this vehicle functions under extensive testing.

  11. AVTA: 2010 Honda Insight HEV Testing Results

    Broader source: Energy.gov [DOE]

    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.

  12. AVTA: 2013 Chevrolet Volt Testing Results

    Broader source: Energy.gov [DOE]

    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 2013 Chevrolet Volt. 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...). The reports for download here are based on research done at Idaho National Laboratory. Taken together, these reports give an overall view of how this vehicle functions under extensive testing.

  13. Vehicle Technologies Office: AVTA - Electric Vehicle Charging...

    Office of Environmental Management (EM)

    For a map of the public EVSE available in the U.S., see the Alternative Fuels Station Locator. Idaho National Laboratory, supported by the Vehicle Technologies Office (VTO), ...

  14. AVTA: Transit Vehicle Specifications and Test Procedures

    Office of Energy Efficiency and Renewable Energy (EERE)

    All Advanced Vehicle Testing Activity transit projects follow a rigorous data collection and analysis protocol. Refer to "General Evaluation Plan: Fleet Test and Evaluation Projects" for...

  15. 7 Energy Literacy Principles | Department of Energy

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

    7 Energy Literacy Principles 7 Energy Literacy Principles 7 Energy Literacy Principles File seven_principles_slide.pptx More Documents & Publications Energy Literacy Introduction to Energy Literacy Energy Literacy Videos 7 Energy Literacy Principles Energy Literacy Quick Start Guide Education Home About Education Clean Energy Jobs & Career Planning Teach & Learn Energy Literacy Education & Professional Development Postdoctoral Research Awards Competitions EERE Office Activities

  16. American Evaluation Association Guiding Principles for Evaluators

    SciTech Connect (OSTI)

    None

    2009-01-18

    Five principles developed by American Evaluation Associ intended to guide professional practice of evaluators & to inform evaluation clients and the general public about principles they can expect to be upheld by professional evaluators.

  17. Institutional Change Principles for Fostering Sustainability | Department

    Office of Environmental Management (EM)

    of Energy Principles for Fostering Sustainability Institutional Change Principles for Fostering Sustainability The following eight principles serve as the foundational building blocks for developing strategies to achieve institutional change-but they are not the strategies themselves. They are derived from academic literature and inform the framework for achieving institutional change in a federal organization. Each statement is followed by a general strategy for how the principle can be

  18. Lighting Principles and Terms | Department of Energy

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

    Principles and Terms Lighting Principles and Terms Light quantity, energy consumption, and light quality are the basic principles of lighting. | Photo courtesy of <a href="http://www.flickr.com/photos/tadsonbussey/272521111/">Tadson Bussey</a>. Light quantity, energy consumption, and light quality are the basic principles of lighting. | Photo courtesy of Tadson Bussey. To choose the best energy-efficient lighting options for your home, you should understand basic lighting

  19. UR principles2.indd | Department of Energy

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

    UR principles2.indd UR principles2.indd PDF icon UR principles2.indd More Documents & Publications Advance Patent Waiver W(A)2006-028 International Business Machines Corporation WA_05_056_IBM_WATSON_RESEARCH_CENTER_Waiver_of_Domestic_and_.pdf

  20. Guiding Principles for Successfully Implementing Industrial Energy

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

    Assessment Recommendations | Department of Energy Guiding Principles for Successfully Implementing Industrial Energy Assessment Recommendations Guiding Principles for Successfully Implementing Industrial Energy Assessment Recommendations This implementation guide provides key principles and activities that will lead to the successful implementation of recommendations during energy assessments. PDF icon Implementation Guidebook (April 2011) More Documents & Publications Unveiling the

  1. Management Principles for Nonproliferation Organizations

    SciTech Connect (OSTI)

    Frazar, Sarah L.; Hund, Gretchen

    2012-03-06

    This paper identifies business models and six management principles that can be applied by a nonproliferation organization to maximize the value and effectiveness of its products. The organizations responsible for reducing the nuclear proliferation threat have experienced a substantial growth in responsibility and visibility since the September 11 attacks. Since then, the international community has witnessed revelations of clandestine nuclear facilities, nuclear black markets, periodic nuclear tests, and a resurgence of interest by countries worldwide in developing nuclear capabilities. The security environment will likely continue to evolve in unexpected ways since most of the proliferation threats with which the world will be forced to contend remain unforeseen. To better prepare for and respond to this evolving security environment, many nonproliferation organizations are interested in finding new or better ways to increase the effectiveness and efficiency of their operations. Of course, all organizations, whether they are market driven or non-profit, must operate effectively and efficiently if they are to succeed. Indeed, as this study demonstrates, many of the management principles that this study recommends can help all organizations succeed. However, this study pays particular attention to nonproliferation organizations because of the mission they are responsible for fulfilling. Nonproliferation organizations, including nonproliferation programs that operate within a larger national security organization, are responsible for reducing the threat of nuclear, chemical and biological weapons. These organizations have an enduring mandate from the public and the international community not to fail in the completion of their mission for failure could have detrimental impacts on international security, public health and the environment. Moreover, the public expects nonproliferation organizations and programs to fulfill their mission, even when resources are limited. They are expected to anticipate and react quickly to prevent a potential threat while staying accountable to their public stakeholders, many of whom remain unaware of the very threats the organization is trying to address. When budgets are flush, it is easy to believe that money will solve all problems; but during times of economic hardship, managers must rely on creative and cost-effective management approaches to implement their missions. Fortunately, managers of nonproliferation organizations can draw on a wealth of research on organizational design and culture to help them identify the management strategies most appropriate for them. Such research can help nonproliferation managers think about their own organizational structures and cultures and adapt accepted management principles to their unique organizational mission. This analytical process is not straight forward, as some managers may find themselves taking risks that others might not take, such as making ostensibly risky investments for the common good, or supporting creative thinking to help mission accomplishment. Some management principles that are relatively straightforward for other organizations may be difficult to envision and implement in a nonproliferation organization. Therefore, the goal of this study is to help nonproliferation managers identify management principles that can be implemented in a nonproliferation organization and, in the process, help maximize the value of the organization's products and effectiveness of its mission.

  2. Lighting Principles and Terms | Department of Energy

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

    Light quantity, energy consumption, and light quality are the basic principles of lighting. | Photo courtesy of <a href="http://www.flickr.com/photos/tadsonbussey/272521111/">Tadson Bussey</a>. Light quantity, energy consumption, and light quality are the basic principles of lighting. | Photo courtesy of Tadson Bussey. To choose the best energy-efficient lighting options for your home, you should understand basic lighting principles and terms. Light Quantity Illumination

  3. Social Network and Communications Institutional Change Principle |

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

    Department of Energy Network and Communications Institutional Change Principle Social Network and Communications Institutional Change Principle Federal agencies can use social networks and communications to spark and reinforce behavior change for meeting sustainability goals. This principle is based on research findings showing that people and institutions often are strongly influenced by the behaviors and expectations of others. Methods The social network and communications behavior change

  4. Lighting Principles and Terms | Department of Energy

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

    Light quantity, energy consumption, and light quality are the basic principles of lighting. | Photo courtesy of

  5. Energy Literacy: Essential Principles and Fundamental Concepts...

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

    Literacy: Essential Principles and Fundamental Concepts for Energy Education News and Updates Check out our new Energy Literacy video series The Energy Literacy Framework is also ...

  6. Principle Power Inc | Open Energy Information

    Open Energy Info (EERE)

    Principle Power Inc Address: 93 S. Jackson Street Place: Seattle, Washington Zip: 98104 Region: Pacific Northwest Area Sector: Wind energy Product: Developing a method so wind...

  7. Central Plateau Principles Public Involvement Advice DETAILED...

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

    v0, 12914 Central Plateau Principles Public Involvement Advice DETAILED BACKGROUND Cleanup of Hanford's Central Plateau is expected to take another four decades or longer, and...

  8. Energy Literacy: Essential Principle #1 | Department of Energy

    Office of Environmental Management (EM)

    1 Energy Literacy: Essential Principle #1 Addthis Essential Principle #1 - Energy is a physical quantity that follows precise natural laws

  9. Energy Literacy: Essential Principle #3 | Department of Energy

    Office of Environmental Management (EM)

    3 Energy Literacy: Essential Principle #3 Addthis Essential Principle #3 - Biological processes depend on energy flow through

  10. Principle Energy Limited | Open Energy Information

    Open Energy Info (EERE)

    Principle Energy Limited Place: Isle of Man, United Kingdom Zip: 1M1 1LB Sector: Renewable Energy Product: A UK-based renewable energy company focusing on bioethanol projects in...

  11. Institutional Change Principles for Fostering Sustainability

    Broader source: Energy.gov [DOE]

    The following eight principles serve as the foundational building blocks for developing strategies to achieve institutional change—but they are not the strategies themselves. They are derived from...

  12. Leadership Institutional Change Principle | Department of Energy

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

    Leadership Institutional Change Principle Leadership Institutional Change Principle For changing behavior among employees, leaders in federal agencies should visibly communicate their own commitments to sustainability in the workplace. Such visible leadership will help achieve sustainability goals in the short term and continue to provide motivation for long-term benefits. Methods Leaders should have a deep understanding of the politics of the organization and the ability to inspire and

  13. Commitment Institutional Change Principle | Department of Energy

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

    Commitment Institutional Change Principle Commitment Institutional Change Principle Commitment can be a crucial element that helps federal agencies inject and emphasize sustainability in their organizational culture. Institutions and people change when they have made definite commitments to change, especially when those commitments relate to future conditions. Research shows that explicit commitments improve the rate at which people adopt energy-efficient behaviors. Methods Explicit commitments

  14. A New Principle in Physiscs: the Principle "Finiteness", and Some Consequences

    SciTech Connect (OSTI)

    Abraham Sternlieb

    2010-06-25

    In this paper I propose a new principle in physics: the principle of "finiteness". It stems from the definition of physics as a science that deals (among other things) with measurable dimensional physical quantities. Since measurement results, including their errors, are always finite, the principle of finiteness postulates that the mathematical formulation of "legitimate" laws of physics should prevent exactly zero or infinite solutions. Some consequences of the principle of finiteness are discussed, in general, and then more specifically in the fields of special relativity, quantum mechanics, and quantum gravity. The consequences are derived independently of any other theory or principle in physics. I propose "finiteness" as a postulate (like the constancy of the speed of light in vacuum, "c"), as opposed to a notion whose validity has to be corroborated by, or derived theoretically or experimentally from other facts, theories, or principles.

  15. Principles of Agreement with the State of New Mexico | Department...

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

    Principles of Agreement with the State of New Mexico Principles of Agreement with the State of New Mexico PDF icon Principles of Agreement with the State of New Mexico More...

  16. First Principles-inspired Design Strategies for Graphene-based...

    Office of Scientific and Technical Information (OSTI)

    First Principles-inspired Design Strategies for Graphene-based Supercapacitor Electrodes Citation Details In-Document Search Title: First Principles-inspired Design Strategies for...

  17. First Principles-inspired Design Strategies for Graphene-based...

    Office of Scientific and Technical Information (OSTI)

    First Principles-inspired Design Strategies for Graphene-based Supercapacitor Electrodes Citation Details In-Document Search Title: First Principles-inspired Design Strategies for ...

  18. Guiding Principles of Real Property Asset Management | Department...

    Office of Environmental Management (EM)

    Guiding Principles of Real Property Asset Management Guiding Principles of Real Property Asset Management PDF icon frpcguidancefinal.pdf More Documents & Publications 2015...

  19. Council on Environmental Quality Issues 2016 Guiding Principles...

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

    Council on Environmental Quality Issues 2016 Guiding Principles for Sustainable Federal Buildings Council on Environmental Quality Issues 2016 Guiding Principles for Sustainable Federal ...

  20. First-principles studies of hydrogen interaction with ultrathin...

    Office of Scientific and Technical Information (OSTI)

    First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films Prev Next Title: First-principles studies of hydrogen interaction with ultrathin...

  1. First-Principles Investigation of Nanopore Sequencing Using Variable...

    Office of Scientific and Technical Information (OSTI)

    First-Principles Investigation of Nanopore Sequencing Using Variable Voltage Bias on Graphene-Based Nanoribbons Citation Details In-Document Search Title: First-Principles...

  2. Energy Literacy: Essential Principle #2 | Department of Energy

    Office of Environmental Management (EM)

    2 Energy Literacy: Essential Principle #2 Addthis Essential Principle #2 - Physical processes on Earth are the result of energy flow through

  3. Testing the copernican principle via cosmological observations

    SciTech Connect (OSTI)

    Bolejko, Krzysztof; Wyithe, J. Stuart B. E-mail: swyithe@unimelb.edu.au

    2009-02-15

    Observations of distances to Type-Ia supernovae can be explained by cosmological models that include either a gigaparsec-scale void, or a cosmic flow, without the need for Dark Energy. Instead of invoking dark energy, these inhomogeneous models instead violate the Copernican Principle. we show that current cosmological observations (Supernovae, Baryon Acoustic Oscillations and estimates of the Hubble parameters based on the age of the oldest stars) are not able to rule out inhomogeneous anti-Copernican models. The next generation of surveys for baryonic acoustic oscillations will be sufficiently precise to either validate the Copernican Principle or determine the existence of a local Gpc scale inhomogeneity.

  4. State Policies to Encourage Green Building Principles

    Broader source: Energy.gov [DOE]

    This presentation, presented Dec. 17, 2008, covered state policies for green building principles. Presenters included Brian Lips of North Carolina State University, Chuck Sathrum of the North Carolina Department of Administration's State Energy Office, and Angie Fyfe of the Colorado Governor's Energy Office.

  5. Social Network and Communications Institutional Change Principle

    Broader source: Energy.gov [DOE]

    Federal agencies can use social networks and communications to spark and reinforce behavior change for meeting sustainability goals. This principle is based on research findings showing that people and institutions often are strongly influenced by the behaviors and expectations of others.

  6. American Evaluation Association Guiding Principles for Evaluators, 2004 |

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

    Department of Energy American Evaluation Association Guiding Principles for Evaluators, 2004 American Evaluation Association Guiding Principles for Evaluators, 2004 Five principles developed by American Evaluation Associ intended to guide professional practice of evaluators & to inform evaluation clients and the general public about principles they can expect to be upheld by professional evaluators. PDF icon Guiding Principles for Evaluators More Documents & Publications ORSSAB

  7. An uncertainty principle for unimodular quantum groups

    SciTech Connect (OSTI)

    Crann, Jason; Kalantar, Mehrdad E-mail: mkalanta@math.carleton.ca

    2014-08-15

    We present a generalization of Hirschman's entropic uncertainty principle for locally compact Abelian groups to unimodular locally compact quantum groups. As a corollary, we strengthen a well-known uncertainty principle for compact groups, and generalize the relation to compact quantum groups of Kac type. We also establish the complementarity of finite-dimensional quantum group algebras. In the non-unimodular setting, we obtain an uncertainty relation for arbitrary locally compact groups using the relative entropy with respect to the Haar weight as the measure of uncertainty. We also show that when restricted to q-traces of discrete quantum groups, the relative entropy with respect to the Haar weight reduces to the canonical entropy of the random walk generated by the state.

  8. First principle thousand atom quantum dot calculations

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Li, Jingbo

    2004-03-30

    A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

  9. Eugene Wigner and Fundamental Symmetry Principles

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

    Eugene Wigner and Fundamental Symmetry Principles Patents * Resources with Additional Information * Wigner Honored "[Eugene P.] Wigner's great contribution to science, for which he won the Nobel Prize in Physics in 1963, was his insight into the fundamental mathematics and physics of quantum mechanics. He applied and extended the mathematical theory of groups to the quantum world of the atom; specifically, he used group theory to organize the quantum energy levels of electrons in atoms in a

  10. CEQ Issues 2016 Guiding Principles for Sustainable Federal Buildings

    Broader source: Energy.gov [DOE]

    The Council on Environmental Quality (CEQ) on February 26, 2016, issued the Guiding Principles for Sustainable Federal Buildings and Associated Instructions and Determining Compliance with the Guiding Principles for Sustainable Federal Buildings.

  11. Department of Energy reaches an agreement in principle on the...

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

    reaches an agreement in principle on the cleanup of the Santa Susana Field Lab site in Simi Valley Department of Energy reaches an agreement in principle on the cleanup of the...

  12. Two Principles For Clean-Energy Policy | Department of Energy

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

    Principles For Clean-Energy Policy Two Principles For Clean-Energy Policy May 16, 2012 - 5:35pm Addthis Richard Kauffman Richard Kauffman Senior Advisor to the Secretary of Energy ...

  13. Energy Literacy: Essential Principle #4 | Department of Energy

    Office of Environmental Management (EM)

    4 Energy Literacy: Essential Principle #4 Addthis Essential Principle #4 - Various sources of energy can be used to power human activities, and often this energy must be transferred from source to destination

  14. Guiding Principles for Sustainable Federal Buildings | Department of Energy

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

    Sustainable Buildings & Campuses » Guiding Principles for Sustainable Federal Buildings Guiding Principles for Sustainable Federal Buildings The Federal Energy Management Program (FEMP) provides guidance to help agencies comply with the Guiding Principles for Federal Leadership in High-Performance and Sustainable Buildings. Five Guiding Principles apply to existing buildings and new construction and major renovations: Employ integrated design Optimize energy performance Protect and conserve

  15. Guiding Principles for Successfully Implementing Industrial Energy Assessment Recommendations

    SciTech Connect (OSTI)

    2011-04-01

    This implementation guide provides key principles and activities that will lead to the successful implementation of recommendations during energy assessments.

  16. Cost Principles Webinar for DOE Grant Recipients - Text Version |

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

    Department of Energy Cost Principles Webinar for DOE Grant Recipients - Text Version Cost Principles Webinar for DOE Grant Recipients - Text Version Following is a text transcript of the April 2011 Cost Principles Webinar for DOE Grant Recipients. Title Slide: Cost Principles Webinar for DOE Grant Recipients U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Golden Field Office April 2011 Narration: The following webinar can be used as a reference tool for recipients

  17. Council on Environmental Quality Issues 2016 Guiding Principles for

    Energy Savers [EERE]

    Sustainable Federal Buildings | Department of Energy Council on Environmental Quality Issues 2016 Guiding Principles for Sustainable Federal Buildings Council on Environmental Quality Issues 2016 Guiding Principles for Sustainable Federal Buildings March 8, 2016 - 1:16pm Addthis Council on Environmental Quality Issues 2016 Guiding Principles for Sustainable Federal Buildings On February, 26, 2016, the Council on Environmental Quality (CEQ) issued the 2016 version of the Guiding Principles

  18. Cost Principles Webinar for DOE Grant Recipients | Department of Energy

    Office of Environmental Management (EM)

    Cost Principles Webinar for DOE Grant Recipients Cost Principles Webinar for DOE Grant Recipients The Office of Management and Budget (OMB) Cost Principles in the Code of Federal Regulations (CFR) define, by organization type, what kinds of costs are allowable or unallowable for reimbursement in Federal financial assistance awards. This Cost Principles webinar was developed to help DOE award recipients understand the costing and invoicing requirements for their awards funded by the American

  19. Curvature constraints from the causal entropic principle

    SciTech Connect (OSTI)

    Bozek, Brandon; Albrecht, Andreas; Phillips, Daniel

    2009-07-15

    Current cosmological observations indicate a preference for a cosmological constant that is drastically smaller than what can be explained by conventional particle physics. The causal entropic principle (Bousso et al.) provides an alternative approach to anthropic attempts to predict our observed value of the cosmological constant by calculating the entropy created within a causal diamond. We have extended this work to use the causal entropic principle to predict the preferred curvature within the 'multiverse'. We have found that values larger than {rho}{sub k}=40{rho}{sub m} are disfavored by more than 99.99% peak value at {rho}{sub {lambda}}=7.9x10{sup -123} and {rho}{sub k}=4.3{rho}{sub m} for open universes. For universes that allow only positive curvature or both positive and negative curvature, we find a correlation between curvature and dark energy that leads to an extended region of preferred values. Our universe is found to be disfavored to an extent depending on the priors on curvature. We also provide a comparison to previous anthropic constraints on open universes and discuss future directions for this work.

  20. AVTA: 2011 Chrysler Town and Country Experimental PHEV Testing Results

    Broader source: Energy.gov [DOE]

    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 Chrysler Town and Country PHEV 2011, an experimental model not currently for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  1. AVTA: Plug-In Hybrid Electric School Buses

    Broader source: Energy.gov [DOE]

    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 set of reports describes data collected from testing several plug-in hybrid electric school buses in locations in three different states. This research was conducted by the National Renewable Energy Laboratory (NREL).

  2. AVTA: Chevrolet Volt ARRA Vehicle Demonstration Project Data

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports summarize data collected from a project General Motors conducted to deploy 150 2011 Chevrolet Volts around the country. This research was conducted by Idaho National Laboratory.

  3. AVTA: ARRA EV Project Chevrolet Volt Data Summary Reports

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports provide summary overviews of the 2,600 plug-in hybrid electric Chevrolet Volts deployed through the EV Project. It also deployed about 14,000 Level 2 PEV chargers and 300 DC fast chargers. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  4. AVTA: ARRA EV Project Residential Charging Infrastructure Maps

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following maps describe where the EV Project deployed thousands of residential chargers. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  5. AVTA: ARRA EV Project Nissan Leaf Data Summary Reports

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports provide summary overviews of the 5,700 all-electric Nissan Leafs deployed through the EV Project. It also deployed about 14,000 Level 2 PEV chargers and 300 DC fast chargers. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  6. AVTA: ARRA EV Project Public Charging Infrastructure Maps

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following maps describe where the EV Project deployed thousands of public chargers. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  7. AVTA: 2013 Ford C-Max Energi PHEV Testing Results

    Broader source: Energy.gov [DOE]

    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....

  8. AVTA: 2013 Volkswagon Jetta TDI Diesel Testing Results

    Broader source: Energy.gov [DOE]

    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 2013 Volkswagon Jetti TDI, which runs on diesel. Baseline and other data collected at Idaho National Laboratory is in the attached documents. Baseline 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.

  9. AVTA: 2010 Volkswagon Golf Diesel Start-Stop Testing Results

    Broader source: Energy.gov [DOE]

    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 Volkswagon Golf Diesel vehicle with stop-start technology. Baseline data, which provides a point of comparison for the other test results, was collected at two different research laboratories. 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.

  10. AVTA: 2013 Ford C-MAX HEV Testing Results

    Broader source: Energy.gov [DOE]

    VTO's National Laboratories have tested and collected both dynamometer and fleet data for the Ford C-MAX HEV (a hybrid electric vehicle).

  11. AVTA: 2010 Mazda 3 Hatchback Start-Stop Testing Results

    Broader source: Energy.gov [DOE]

    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 Mazda3 hatchback with stop-start technology. 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.

  12. AVTA: 2010 Smart Fortwo Start-Stop Testing Results

    Broader source: Energy.gov [DOE]

    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. Baseline data, which provides a point of comparison for the other test results, was collected at two different research laboratories. 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. AVTA: 2013-2014 Volkswagen Jetta HEV Testing Results

    Broader source: Energy.gov [DOE]

    VTO's National Laboratories have tested and collected both dynamometer and fleet data for the Volkswagen Jetta HEV (a hybrid electric vehicle).

  14. AVTA: 2011 Nissan Leaf All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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 an all-electric 2011 Nissan Leaf. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  15. AVTA: ChargePoint America Recovery Act Charging Infrastructure Reports

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports describe results of data collected through the Chargepoint America project, which deployed 4,600 public and home charging stations throughout the U.S. This research was conducted by Idaho National Laboratory.

  16. AVTA: 2013 Ford Fusion Energi PHEV Testing Results

    Broader source: Energy.gov [DOE]

    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. ...

  17. Vehicle Technologies Office AVTA: Light Duty Alternative Fuel...

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

    The following table has downloadable performance, reliability, and driver behavior data for selected models of all-electric vehicles (electric cars or AEVs), compressed natural gas ...

  18. AVTA: Battery Testing - Best Practices for Responding to Emergency...

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

    Energy Storage Safety Strategic Plan - December 2014 Benefit-Cost Evaluation of U.S. DOE Investment in Energy Storage Technologies for Hybrid and Electric Cars and Trucks Vehicle ...

  19. Vehicle Technologies Office: AVTA - Plug-in Electric Vehicle...

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

    VTO invested 400 million in 18 projects to demonstrate plug-in electric vehicles (PEVs, also known as electric cars) and infrastructure, including 10 educational and workforce ...

  20. Vehicle Technologies Office - AVTA: All Electric Delivery Trucks...

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

    from Smith Newton all-electric delivery trucks in a variety of fleets. This research was conducted by the National Renewable Energy Laboratory (NREL). PDF icon Smith Newton ...

  1. AVTA: 2013 Ford Focus All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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....

  2. AVTA: 2013 BRP Neighborhood Electric Vehicle Testing Results

    Broader source: Energy.gov [DOE]

    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 testing results of the 2013 BRP neighborhood electric vehicle. Neighborhood electric vehicles reach speeds of no more than 35 miles per hour and are only allowed on roads with speed limits of up to 35 miles per hour. This research was conducted by Idaho National Laboratory.

  3. AVTA … PHEV Demonstrations and Testing | Department of Energy

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

    Idaho National Laboratory Testing of Advanced Technology Vehicles Idaho National Laboratory Testing of Advanced Technology Vehicles Advanced Vehicle Benchmarking of HEVs and ...

  4. AVTA: 2014 Chevrolet Cruze Diesel Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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. ...

  5. AVTA: 2010 Toyota Prius Gen III HEV Testing Results

    Broader source: Energy.gov [DOE]

    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 Toyota Prius III hybrid-electric vehicle. Baseline data, which provides a point of comparison for the other test results, was collected at two different research laboratories. 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.

  6. AVTA: Eaton AC Level 2 Charging System Testing Results

    Broader source: Energy.gov [DOE]

    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 report describes results from testing done on the Eaton AC Level 2 charging system for plug-in electric vehicles. This research was conducted by Idaho National Laboratory.

  7. AVTA: 2012 Nissan Leaf All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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. ...

  8. AVTA: 2010 Electric Vehicles International Neighborhood Electric Vehicle Testing Results

    Broader source: Energy.gov [DOE]

    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 testing results of the 2010 Electric Vehicles International neighborhood electric vehicle. Neighborhood electric vehicles reach speeds of no more than 35 miles per hour and are only allowed on roads with speed limits of up to 35 miles per hour. This research was conducted by Idaho National Laboratory.

  9. AVTA: Ford Escape PHEV Advanced Research Vehicle 2010 Testing Results

    Broader source: Energy.gov [DOE]

    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 plug-in hybrid electric Ford Escape Advanced Research Vehicle, an experimental model not currently for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  10. AVTA: 2012 Chevrolet Volt PHEV Downloadable Dynamometer Database Reports

    Broader source: Energy.gov [DOE]

    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. ...

  11. Vehicle Technologies Office - AVTA: All Electric USPS Long Life...

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

    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...

  12. AVTA: Idaho National Laboratory Experimental Hybrid Shuttle Bus...

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

    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...

  13. AVTA: Aerovironment AC Level 2 Charging System Testing Results...

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

    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...

  14. AVTA: Battery Testing - DC Fast Charging's Effects on PEV Batteries...

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

    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...

  15. AVTA: Clipper Creek AC Level 2 Charging System Testing Results...

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

    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...

  16. AVTA HEV, NEV, BEV and HICEV Demonstrations and Testing

    Broader source: Energy.gov [DOE]

    2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C.

  17. AVTA: 2009 Vantage Neighborhood Electric Vehicle Testing Results

    Broader source: Energy.gov [DOE]

    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 testing results of two 2009 Vantage neighborhood electric vehicles (a pickup truck style and a van style). Neighborhood electric vehicles reach speeds of no more than 35 miles per hour and are only allowed on roads with speed limits of up to 35 miles per hour. This research was conducted by Idaho National Laboratory.

  18. AVTA: ARRA EV Project Electric Grid Impact Report

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following report describes lessons learned about the impact on the electrical grid from the EV Project. The EV Project partnered with city, regional and state governments, utilities, and other organizations in 16 cities to deploy about 14,000 Level 2 PEV chargers and 300 DC fast chargers. It also deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. This research was conducted by Idaho National Laboratory.

  19. AVTA: ARRA EV Project Charging Infrastructure Data Summary Reports

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports summarize data collected from the 14,000 Level 2 PEV chargers and 300 DC fast chargers deployed by the EV Project. It also deployed 5,700 all-electric Nissan Leafs and 2,600 plug-in hybrid electric Chevrolet Volts. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  20. Vehicle Technologies Office: AVTA - Medium and Heavy Duty Vehicle...

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

    Application Technology Manufacturer Fleet Years Collected Delivery Trucks All Electric Smith Newton Various 2012-2014 Class 8 Diesel Tractors Hybrid Electric Kenworth and ...

  1. AVTA: 2013 Nissan Leaf All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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 early results of testing done on an all-electric 2013 Nissan Leaf. Baseline data, which provides a point of comparison for the other test results, was collected at two different research laboratories. 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.

  2. AVTA: Leviton AC Level 2 Charging System Testing Results

    Broader source: Energy.gov [DOE]

    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 report describes results from testing done on the Leviton Level 2 charging system for plug-in electric vehicles. This research was conducted by Idaho National Laboratory.

  3. AVTA: 2009 Volkswagen Jetta TDI Diesel Downloadable Dynamometer Database Reports

    Broader source: Energy.gov [DOE]

    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. ...

  4. AVTA: EVSE Testing- NYSERDA Electric Vehicle Charging Infrastructure Reports

    Broader source: Energy.gov [DOE]

    These reports describe the charging patterns of drivers participating in the New York State Energy Research and Development Authority's (NYSERDA) electric vehicle (EV) infrastructure project.

  5. Program Evaluation: Purpose and Principles of Peer Reviews | Department of

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

    Energy Principles of Peer Reviews Program Evaluation: Purpose and Principles of Peer Reviews Peer reviews have a clear purpose and core principles. Purpose Peer review is essential to provide robust, documented feedback to EERE program planning. Knowledge about the quality and effectiveness of current projects and programs is essential when designing future programs and/or enhancing existing efforts. Peer review also provides management with independent confirmation of the effectiveness of

  6. First Principles Calculations and NMR Spectroscopy of Electrode Materials |

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

    Department of Energy Materials First Principles Calculations and NMR Spectroscopy of Electrode Materials 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon es_27_grey.pdf More Documents & Publications First Principles Calculations and NMR Spectroscopy of Electrode Materials: NMR Vehicle Technologies Office Merit Review 2014: First Principles Calculations and NMR Spectroscopy of Electrode

  7. Continuous Change Institutional Change Principle | Department of Energy

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

    Continuous Change Institutional Change Principle Continuous Change Institutional Change Principle Because it takes time to establish institutional change, federal agencies need multiyear plans that continuously work to achieve, reinforce, and improve significant and persistent sustainability goals. Sustainability efforts ultimately may fail unless organizational change becomes "the way we do business." This principle is in line with organization research showing that institutional

  8. State Agreement-In-Principle Program Guidance Memorandum | Department of

    Energy Savers [EERE]

    Energy State Agreement-In-Principle Program Guidance Memorandum State Agreement-In-Principle Program Guidance Memorandum United States GovernmentDepartment of Energy Memorandum DATE: December 22, 1995 REPLY TO ATTN OF: EM-75 SUBJECT: State Agreement-in-Principle Program Guidance TO: Manager, Albuquerque Operations Office Manager, Chicago Operations Office Manager, Idaho Operations Office Manager, Nevada Operations Office Manager, Oak Ridge Operations Office Manager, Ohio Field Office

  9. Energy Literacy Social Studies Guide - Essential Principle 1 | Department

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

    of Energy Social Studies Guide - Essential Principle 1 Energy Literacy Social Studies Guide - Essential Principle 1 Below is information about the student activity/lesson plan from your search. Grades 9-12 Subject How should the United States deal with nuclear waste? Summary Discussion points related to Essential Principle 1: Energy is a physical quantity that follows precise natural laws. Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences Institute Lesson

  10. Energy Literacy: Essential Principles and Fundamental Concepts for Energy

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

    Education | Department of Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education Energy Literacy: Essential Principles and Fundamental Concepts for Energy Education News and Updates Check out our new Energy Literacy video series! The Energy Literacy Framework is also available in Spanish: Conocimiento de Energía. What is Energy Literacy? Energy Literacy is an understanding of the

  11. National Laboratory Impact Initiative Guiding Principles | Department of

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

    Energy You are here Home » National Laboratory Impact Initiative Guiding Principles National Laboratory Impact Initiative Guiding Principles EERE has developed these Principles in a collaborative fashion with National Laboratory leadership to foster a more strategic partnership between EERE and the Labs in stewarding world-class National Laboratory science and technology (S&T) capabilities and in delivering continually increasing market impact on energy, security, economic, and

  12. Developing an Approach for First-principles Catalyst Design:...

    Office of Scientific and Technical Information (OSTI)

    Developing an Approach for First-principles Catalyst Design: Application to Carbon Capture Catalysis Citation Details In-Document Search Title: Developing an Approach for...

  13. First-principles opacity table of warm dense deuterium forinertial...

    Office of Scientific and Technical Information (OSTI)

    ...ial-confinement-fusion applications Citation Details In-Document Search Title: First-principles opacity table of warm dense deuterium for inertial-confinement-fusion applications ...

  14. Developing an Approach for First-principles Catalyst Design:...

    Office of Scientific and Technical Information (OSTI)

    Catalyst Design: Application to Carbon Capture Catalysis Citation Details In-Document Search Title: Developing an Approach for First-principles Catalyst Design: Application ...

  15. Interface design principles for high-performance organic semiconductor...

    Office of Scientific and Technical Information (OSTI)

    Title: Interface design principles for high-performance organic semiconductor devices Organic solar cells (OSCs) are a promising cost-effective candidate in next generation ...

  16. Energy Literacy Social Studies Guide - Essential Principle 1...

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

    1 Energy Literacy Social Studies Guide - Essential Principle 1 Below is information about ... follows precise natural laws. Curriculum Social Studies Time Required 3-4 class periods ...

  17. Energy Literacy Social Studies Guide - Essential Principle 5...

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

    5 Energy Literacy Social Studies Guide - Essential Principle 5 Below is information about ... Energy decisions are influenced by economic, political, environmental, and social factors. ...

  18. Energy Literacy Social Studies Guide - Essential Principle 4...

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

    4 Energy Literacy Social Studies Guide - Essential Principle 4 Below is information about ... Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences ...

  19. Energy Literacy Social Studies Guide - Essential Principle 2...

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

    2 Energy Literacy Social Studies Guide - Essential Principle 2 Below is information about ... Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences ...

  20. Energy Literacy Social Studies Guide - Essential Principle 6...

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

    6 Energy Literacy Social Studies Guide - Essential Principle 6 Below is information about ... Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences ...

  1. Energy Literacy Social Studies Guide - Essential Principle 3...

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

    3 Energy Literacy Social Studies Guide - Essential Principle 3 Below is information about ... Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences ...

  2. Proposed Structure and Organizing Principles for Low Income Energy...

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

    Structure and Organizing Principles for Low Income Energy Efficiency Workgroup 1 Background As part of Post-2011-Review, BPA agreed to convene a low income energy efficiency...

  3. Energy Literacy Social Studies Guide - Essential Principle 7...

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

    impact the environment? Summary Discussion points related to Essential Principle 7: The quality of life of individuals and societies is affected by energy choices. Curriculum...

  4. First-principles molecular dynamics simulations of condensed...

    Office of Scientific and Technical Information (OSTI)

    First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title:...

  5. First Principles Calculations and NMR Spectroscopy of Electrode...

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

    and NMR Spectroscopy of Electrode Materials First Principles Calculations and NMR Spectroscopy of Electrode Materials 2011 DOE Hydrogen and Fuel Cells Program, and Vehicle...

  6. First Principles Calculations and NMR Spectroscopy of Electrode...

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

    Materials: NMR First Principles Calculations and NMR Spectroscopy of Electrode Materials: NMR 2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer...

  7. First Principles Calculations (and NMR Spectroscopy of Electrode...

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

    (and NMR Spectroscopy of Electrode Materials) First Principles Calculations (and NMR Spectroscopy of Electrode Materials) 2009 DOE Hydrogen Program and Vehicle Technologies Program...

  8. First Principles Calculations and NMR Spectroscopy of Electrode...

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

    Materials First Principles Calculations and NMR Spectroscopy of Electrode Materials 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer...

  9. Artificial Photosynthesis I - Design Principles for Light Harvesting

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

    I Artificial Photosynthesis I - Design Principles for Light Harvesting FlemingSmall.png Key Challenges: Researchers measure a two-dimensional (2D) Fourier transform electronic...

  10. Comment on ''Modifying the variational principle in theaction...

    Office of Scientific and Technical Information (OSTI)

    Comment on ''Modifying the variational principle in the action-integral-functional derivation of time-dependent density-functional theory'' Citation Details In-Document Search ...

  11. Free, Prior, and Informed Consent in REDD+: Principles and Approaches...

    Open Energy Info (EERE)

    Free, Prior, and Informed Consent in REDD+: Principles and Approaches for Policy and Project Development Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Free, Prior, and...

  12. Towards First Principles prediction of Voltage Dependences of...

    Office of Scientific and Technical Information (OSTI)

    Towards First Principles prediction of Voltage Dependences of ElectrolyteElectrolyte Interfacial Processes in Lithium Ion Batteries. Citation Details In-Document Search Title:...

  13. Violations of the ceiling principle: Exact conditions and statistical evidence

    SciTech Connect (OSTI)

    Slimowitz, J.R. ); Cohen, J.E. )

    1993-08-01

    The National Research Council recommended the use of the ceiling principle in forensic applications of DNA testing on the grounds that the ceiling principle was believed to be [open quotes]conservative,[close quotes] giving estimates greater than or equal to the actual genotype frequencies in the appropriate reference population. The authors show here that the ceiling principle can fail to be conservative in a population with two subpopulations and two loci, each with two alleles at Hardy-Weinberg equilibrium, if there is some linkage disequilibrium between loci. They also show that the ceiling principle can fail in a population with two subpopulations and a single locus with two alleles if Hardy-Weinberg equilibrium does not hold. They given explicit analytical formulas to describe when the ceiling principle fails. By showing that the ceiling principle is not always mathematically reliable, this analysis gives users of the ceiling principle the responsibility of demonstrating that it is conservative for the particular data with which it is used. Reanalysis of VNTR data bases of the FBI provides compelling evidence of two-locus associations within three major ethnic groups (Caucasian, black, and Hispanic) in the United States, even though the loci tested are located on different chromosomes. Before the ceiling principle is implemented, more research should be done to determine whether it may be violated in practice. 19 refs., 5 tabs.

  14. Experimental and first principle studies on electronic structure of

    Office of Scientific and Technical Information (OSTI)

    BaTiO{sub 3} (Journal Article) | SciTech Connect Experimental and first principle studies on electronic structure of BaTiO{sub 3} Citation Details In-Document Search Title: Experimental and first principle studies on electronic structure of BaTiO{sub 3} We have carried out photoemission experiments to obtain valence band spectra of various crystallographic symmetries of BaTiO{sub 3} system which arise as a function of temperature. We also present results of a detailed first principle study

  15. Energy Literacy Social Studies Guide – Essential Principle 7

    K-12 Energy Lesson Plans and Activities Web site (EERE)

    A guide for social studies educators using the Energy Literacy framework and videos. Includes discussion points related to Essential Principle 7: "The quality of life of individuals and societies is affected by energy choices."

  16. First-principles molecular dynamics simulations of condensed...

    Office of Scientific and Technical Information (OSTI)

    phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title: First-principles molecular dynamics simulations of condensed phase V-type ...

  17. Large-Scale First-Principles Molecular Dynamics Simulations on...

    Office of Scientific and Technical Information (OSTI)

    Conference: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGeneL Platform using the Qbox Code Citation Details In-Document Search Title: Large-Scale...

  18. Information and Feedback Institutional Change Principle | Department of

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

    Energy Information and Feedback Institutional Change Principle Information and Feedback Institutional Change Principle Information alone, however, is unlikely to lead to action. Federal and commercial programs have demonstrated reductions in energy use from delivery of reports to customers. By providing actionable information and feedback that are tailored to specific workplace situations, federal agencies can help to spur and maintain behaviors that save energy and resources. Methods

  19. Time-dependent first-principles approaches to PV materials

    SciTech Connect (OSTI)

    Miyamoto, Yoshiyuki

    2013-12-10

    Computational scheme for designing photovoltaic (PV) materials is presented. First-principles electron dynamics of photo-excitation and subsequent electron-hole splitting is performed based on the time-dependent density functional theory. Photo-induced enhancement of dipole moment was observed in a polar crystal and a donor-acceptor molecular pair. These experiences will pave a way to design PV material from first-principles simulations.

  20. First Principles-inspired Design Strategies for Graphene-based

    Office of Scientific and Technical Information (OSTI)

    Supercapacitor Electrodes (Journal Article) | SciTech Connect First Principles-inspired Design Strategies for Graphene-based Supercapacitor Electrodes Citation Details In-Document Search Title: First Principles-inspired Design Strategies for Graphene-based Supercapacitor Electrodes Authors: Wood, B C ; Ogitsu, T ; Otani, M ; Biener, J Publication Date: 2013-03-21 OSTI Identifier: 1129973 Report Number(s): LLNL-JRNL-632312 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article

  1. First-principles opacity table of warm dense deuterium for

    Office of Scientific and Technical Information (OSTI)

    inertial-confinement-fusion applications (Journal Article) | SciTech Connect First-principles opacity table of warm dense deuterium for inertial-confinement-fusion applications Citation Details In-Document Search Title: First-principles opacity table of warm dense deuterium for inertial-confinement-fusion applications Authors: Hu, S. X. ; Collins, L. A. ; Goncharov, V. N. ; Boehly, T. R. ; Epstein, R. ; McCrory, R. L. ; Skupsky, S. Publication Date: 2014-09-23 OSTI Identifier: 1180259

  2. First-principles studies on vacancy-modified interstitial diffusion

    Office of Scientific and Technical Information (OSTI)

    mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques (Journal Article) | SciTech Connect First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques Citation Details In-Document Search Title: First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques Authors: Fang, H

  3. Are the invariance principles really truly Lorentz covariant?

    SciTech Connect (OSTI)

    Arunasalam, V.

    1994-02-01

    It is shown that some sections of the invariance (or symmetry) principles such as the space reversal symmetry (or parity P) and time reversal symmetry T (of elementary particle and condensed matter physics, etc.) are not really truly Lorentz covariant. Indeed, I find that the Dirac-Wigner sense of Lorentz invariance is not in full compliance with the Einstein-Minkowski reguirements of the Lorentz covariance of all physical laws (i.e., the world space Mach principle).

  4. Social Empowerment Institutional Change Principle | Department of Energy

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

    Empowerment Institutional Change Principle Social Empowerment Institutional Change Principle By creating a context in which workers feel empowered to take action, federal agencies can promote behaviors and behavior changes that support their sustainability goals. When individuals and organizations believe they can reach desirable social goals, they often do-as is shown in research studies of change. Methods Workers are socially motivated by three desires: Autonomy: They want to have control over

  5. NREL: Transmission Grid Integration - Technical Review Committee Principles

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

    for Integration Studies Technical Review Committee Principles for Integration Studies Working with the U.S. Department of Energy's National Renewable Energy Laboratory (NREL), the Utility Wind Integration Group has issued a set of principles for Technical Review Committee participation in wind integration studies. Coming from years of Utility Wind Integration Group and NREL Technical Review Committee involvement in a number of wind integration studies, this document provides guidance for

  6. First Principles Contributions to the Thermodynamic Assessment of Solid

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

    State Metal Hydride and Complex Hydride Phases | Department of Energy First Principles Contributions to the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases First Principles Contributions to the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases Presentation on the Thermodynamic Assessment of Solid State Metal Hydride and Complex Hydride Phases given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006.

  7. Cost Principles and Special Terms and Conditions for DOE Financial

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

    Assistance Recipients | Department of Energy Cost Principles and Special Terms and Conditions for DOE Financial Assistance Recipients Cost Principles and Special Terms and Conditions for DOE Financial Assistance Recipients DOE Financial Assistance presentation at the 2012 Peer Review Meeting PDF icon gtp_2012peerreview_financial_assist.pdf More Documents & Publications Audit Report: OAS-M-14-05 Audit Report: OAS-FC-09-01 FOIA Frequently Requested Documents: DE-EE0002884 Sapphire Energy

  8. Energy Literacy Social Studies Guide - Essential Principle 2 | Department

    Office of Environmental Management (EM)

    of Energy 2 Energy Literacy Social Studies Guide - Essential Principle 2 Below is information about the student activity/lesson plan from your search. Grades 9-12 Subject How has water shaped human settlement? Summary Discussion points related to Essential Principle 2: Physical processes on Earth are the result of energy flow through the Earth system. Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences Institute Lesson Plans/Activity PDF icon

  9. Energy Literacy Social Studies Guide - Essential Principle 5 | Department

    Office of Environmental Management (EM)

    of Energy 5 Energy Literacy Social Studies Guide - Essential Principle 5 Below is information about the student activity/lesson plan from your search. Grades 9-12 Subject Should the U.S. Government subsidize specific energy initiatives? Summary Discussion points related to Essential Principle 5: Energy decisions are influenced by economic, political, environmental, and social factors. Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences Institute Lesson

  10. Y-12 Sustainable Design Principles for Building Design and Construction

    SciTech Connect (OSTI)

    Jackson, J. G.

    2008-11-01

    B&W Y-12 is committed to modernizing the Y-12 complex to meet future needs with a sustainable and responsive infrastructure and to integrating sustainability principles and practices into Y-12 work (Y72-001, B&W Y-12 Environmental, Safety and Health Policy). This commitment to sustainability and specifically sustainable design of buildings is also incorporated into Presidential Executive Orders (EO), DOE Orders (DOE O), and goals. Sustainable building design is an approach to design, construct, and operate facilities in an efficient and environmentally sound manner that will produce a healthful, resource-efficient and productive working environment that is inherently protective of the environment. The DOE has established the following 5 Guiding Principles for High Performance Sustainable Building (HPSB), and has issued directives that require Y-12 to incorporate the principles and a number of supporting specific practices and techniques into building design, construction and renovation projects: (1) Employ Integrated Design Principles; (2) Optimize Energy Performance; (3) Protect and Conserve Water; (4) Enhance Indoor Environmental Quality; and (5) Reduce Environmental Impact of Materials. The purpose of this document is to present the required sustainable building principles, practices and techniques, summarize the key drivers for incorporating them into Y-12 projects, and present additional recommendations and resources that can be used to support sustainable buildings to enhance the environmental and economic performance of the Y-12 Complex.

  11. Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

    SciTech Connect (OSTI)

    Lin, Lianshan

    2015-10-13

    The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hot applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.

  12. Design Principles for Effective Knowledge Discovery from Big Data

    SciTech Connect (OSTI)

    Begoli, Edmon; Horey, James L

    2012-01-01

    Big data phenomenon refers to the practice of collection and processing of very large data sets and associated systems and algorithms used to analyze these massive datasets. Architectures for big data usually range across multiple machines and clusters, and they commonly consist of multiple special purpose sub-systems. Coupled with the knowledge discovery process, big data movement offers many unique opportunities for organizations to benefit (with respect to new insights, business optimizations, etc.). However, due to the difficulty of analyzing such large datasets, big data presents unique systems engineering and architectural challenges. In this paper, we present three sys- tem design principles that can inform organizations on effective analytic and data collection processes, system organization, and data dissemination practices. The principles presented derive from our own research and development experiences with big data problems from various federal agencies, and we illustrate each principle with our own experiences and recommendations.

  13. Chapter 31 - Contract Cost Principles and Procedures | Department of Energy

    Energy Savers [EERE]

    1 - Contract Cost Principles and Procedures Chapter 31 - Contract Cost Principles and Procedures PDF icon 31.1_Cost_Reasonableness_0.pdf PDF icon 31.2_Allowable_Food_and_Beverage_Costs_at_DOE_and_Contractor_Sponsored_conferences_0.pdf PDF icon 31.3_Contractor_Legal_Management_Requirements_0.pdf PDF icon 31.4 Allowability of Incurred Costs.pdf More Documents & Publications OPAM Policy Acquisition Guides Acquisition Letter No. AL 2012-05 Microsoft Word - AL2005-12.doc

  14. Guiding Principles for Sustainable Existing Buildings: Radiochemical Processing Laboratory

    SciTech Connect (OSTI)

    Pope, Jason E.

    2013-11-11

    In 2006, the United States (U.S.) Department of Energy (DOE) signed the Federal Leadership in High Performance and Sustainable Buildings Memorandum of Understanding (MOU), along with 21 other agencies. Pacific Northwest National Laboratory (PNNL) is exceeding this requirement and, currently, about 25 percent of its buildings are High Performance and Sustainable Buildings. The pages that follow document the Guiding Principles conformance effort for the Radiochemical Processing Laboratory (RPL) at PNNL. The RPL effort is part of continued progress toward a building inventory that is 100 percent compliant with the Guiding Principles.

  15. Energy Literacy Social Studies Guide - Essential Principle 6 | Department

    Energy Savers [EERE]

    of Energy 6 Energy Literacy Social Studies Guide - Essential Principle 6 Below is information about the student activity/lesson plan from your search. Grades 9-12 Subject How much energy do I need? Summary Discussion points related to Essential Principle 6: The amount of energy used by human society depends on many factors. Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences Institute Lesson Plans/Activity PDF icon EL6_SocStudiesGuides_AGI.pdf More Documents

  16. Energy Literacy Social Studies Guide - Essential Principle 3 | Department

    Office of Environmental Management (EM)

    of Energy 3 Energy Literacy Social Studies Guide - Essential Principle 3 Below is information about the student activity/lesson plan from your search. Grades 9-12 Subject Where does our food come from? Summary Discussion points related to Essential Principle 3: Biological processes depend on energy flow through the Earth system. Curriculum Social Studies Time Required 3-4 class periods Owner American Geosciences Institute Lesson Plans/Activity PDF icon EL3_SocStudiesGuides_AGI.pdf More

  17. Principles of Heating and Cooling | Department of Energy

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

    Principles of Heating and Cooling Principles of Heating and Cooling To heat and cool your house efficiently, it is important to know how heat transfers to and from objects. | Photo courtesy of ©iStockphoto/kryzanek. To heat and cool your house efficiently, it is important to know how heat transfers to and from objects. | Photo courtesy of ©iStockphoto/kryzanek. Understanding how heat is transferred from the outdoors into your home and from your home to your body is important for

  18. Basic principles of the surface harmonics method: Flat geometry

    SciTech Connect (OSTI)

    Kovalishin, A. A.

    2011-12-15

    The basic principles of the surface harmonics method are described. A one-dimensional problem is used to exemplify the specific features of the method and the algorithms for construction of finite-difference equations. The objective of this study is to popularize the surface harmonics method among specialists.

  19. Energy Literacy Social Studies Guide – Essential Principle 4

    Broader source: Energy.gov [DOE]

    A guide for social studies educators using the Energy Literacy framework and videos. Includes discussion points related to Essential Principle 4: "Various sources of energy can be used to power human activities, and often this energy must be transferred from source to destination."

  20. Predicting the cosmological constant from the causal entropic principle

    SciTech Connect (OSTI)

    Bousso, Raphael; Harnik, Roni; Kribs, Graham D.; Perez, Gilad

    2007-08-15

    We compute the expected value of the cosmological constant in our universe from the causal entropic principle. Since observers must obey the laws of thermodynamics and causality, the principle asserts that physical parameters are most likely to be found in the range of values for which the total entropy production within a causally connected region is maximized. Despite the absence of more explicit anthropic criteria, the resulting probability distribution turns out to be in excellent agreement with observation. In particular, we find that dust heated by stars dominates the entropy production, demonstrating the remarkable power of this thermodynamic selection criterion. The alternative approach - weighting by the number of 'observers per baryon' - is less well-defined, requires problematic assumptions about the nature of observers, and yet prefers values larger than present experimental bounds.

  1. Predicting the Cosmological Constant from the Causal Entropic Principle

    SciTech Connect (OSTI)

    Bousso, Raphael; Bousso, Raphael; Harnik, Roni; Kribs, Graham D.; Perez, Gilad

    2007-05-01

    We compute the expected value of the cosmological constant in our universe from the Causal Entropic Principle. Since observers must obey the laws of thermodynamics and causality, the principle asserts that physical parameters are most likely to be found in the range of values for which the total entropy production within a causally connected region is maximized. Despite the absence of more explicit anthropic criteria, the resulting probability distribution turns out to be in excellent agreement with observation. In particular, we find that dust heated by stars dominates the entropy production, demonstrating the remarkable power of this thermodynamic selection criterion. The alternative approach-weighting by the number of"observers per baryon" -- is less well-defined, requires problematic assumptions about the nature of observers, and yet prefers values larger than present experimental bounds.

  2. First-Principles Computation of Hadronic Contributions to the Muon

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

    Anomalous Magnetic Moment | Argonne National Laboratory First-Principles Computation of Hadronic Contributions to the Muon Anomalous Magnetic Moment March 16, 2016 11:00AM to 12:00PM Presenter Christoph Lehner, Brookhaven National Laboratory Location Building 362, Room F108 Type Seminar Series HEP Division Seminar Abstract: In order to match the increased precision of the upcoming Fermilab E989 experiment, a more precise determination of hadronic contributions to the muon anomalous magnetic

  3. First Principles Calculations of Electrode Materials | Department of Energy

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

    of Electrode Materials First Principles Calculations of Electrode Materials 2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. PDF icon es053_richardson_2010_p.pdf More Documents & Publications Cell Analysis … High-Energy Density Cathodes and Anodes Vehicle Technologies Office Merit Review 2015: A Commercially Scalable Process for Silicon Anode Prelithiation Design and Evaluation of Novel High Capacity

  4. OCPR - HQ Mediation program ADR PRINCIPLES OF CONFLICT RESOLUTION

    Energy Savers [EERE]

    10) OCPR - HQ MEDIATION PROGRAM ADR PRINCIPLES OF CONFLICT RESOLUTION 1. Listen Actively Listening is the most important part of communication. If we do not hear what the other parties are communicating we cannot resolve a conflict. Active listening also includes noticing what the other person is saying with intonation and body language. 2. Think Before Reacting The tendency in a conflict situation is to react immediately. In emergencies, fast physical reaction can save lives. In workplace

  5. Materials Databases Infrastructure Constructed by First Principles Calculations: A Review

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

    Lin, Lianshan

    2015-10-13

    The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hotmore » applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.« less

  6. Possible dynamical explanations for Paltridge's principle of maximum entropy production

    SciTech Connect (OSTI)

    Virgo, Nathaniel Ikegami, Takashi

    2014-12-05

    Throughout the history of non-equilibrium thermodynamics a number of theories have been proposed in which complex, far from equilibrium flow systems are hypothesised to reach a steady state that maximises some quantity. Perhaps the most celebrated is Paltridge's principle of maximum entropy production for the horizontal heat flux in Earth's atmosphere, for which there is some empirical support. There have been a number of attempts to derive such a principle from maximum entropy considerations. However, we currently lack a more mechanistic explanation of how any particular system might self-organise into a state that maximises some quantity. This is in contrast to equilibrium thermodynamics, in which models such as the Ising model have been a great help in understanding the relationship between the predictions of MaxEnt and the dynamics of physical systems. In this paper we show that, unlike in the equilibrium case, Paltridge-type maximisation in non-equilibrium systems cannot be achieved by a simple dynamical feedback mechanism. Nevertheless, we propose several possible mechanisms by which maximisation could occur. Showing that these occur in any real system is a task for future work. The possibilities presented here may not be the only ones. We hope that by presenting them we can provoke further discussion about the possible dynamical mechanisms behind extremum principles for non-equilibrium systems, and their relationship to predictions obtained through MaxEnt.

  7. A general maximum entropy framework for thermodynamic variational principles

    SciTech Connect (OSTI)

    Dewar, Roderick C.

    2014-12-05

    Minimum free energy principles are familiar in equilibrium thermodynamics, as expressions of the second law. They also appear in statistical mechanics as variational approximation schemes, such as the mean-field and steepest-descent approximations. These well-known minimum free energy principles are here unified and extended to any system analyzable by MaxEnt, including non-equilibrium systems. The MaxEnt Lagrangian associated with a generic MaxEnt distribution p defines a generalized potential ? for an arbitrary probability distribution p-hat, such that ? is a minimum at (p-hat) = p. Minimization of ? with respect to p-hat thus constitutes a generic variational principle, and is equivalent to minimizing the Kullback-Leibler divergence between p-hat and p. Illustrative examples of min? are given for equilibrium and non-equilibrium systems. An interpretation of changes in ? is given in terms of the second law, although min? itself is an intrinsic variational property of MaxEnt that is distinct from the second law.

  8. First-principles study of the Kondo physics of a single Pu impurity...

    Office of Scientific and Technical Information (OSTI)

    First-principles study of the Kondo physics of a single Pu impurity in a Th host Citation ... Title: First-principles study of the Kondo physics of a single Pu impurity in a Th host ...

  9. A Proof-of-Principle Echo-enabled Harmonic Generation Free Electron...

    Office of Scientific and Technical Information (OSTI)

    ThesisDissertation: A Proof-of-Principle Echo-enabled Harmonic Generation Free Electron Laser Experiment at SLAC Citation Details In-Document Search Title: A Proof-of-Principle...

  10. FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM (Journal...

    Office of Scientific and Technical Information (OSTI)

    FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM Citation Details In-Document Search Title: FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM You are accessing...

  11. Microsoft Word - Approved EERE-National Laboratory Guiding Principles March 9 2015

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

    EERE-National Laboratory Guiding Principles March 9, 2015 March 9, 2015 i EXECUTIVE SUMMARY The purpose of this document is to establish a set of principles that will guide and empower EERE and laboratory employees to ensure that the National Laboratories deliver innovative and transformative scientific and technological solutions to energy, security, economic, and environmental challenges facing the United States in the 21st century. These core principles, operating principles, and

  12. DEBRIEF OF CENTRAL PLATEAU INNER AREA PRINCIPLES Questions:

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

    DEBRIEF OF CENTRAL PLATEAU INNER AREA PRINCIPLES Questions:  What is the definition for industrial vs residential land use?  Are the local DOE office(s) and HQ in agreement about what needs to be done?  Concerning the new ideas for characterization (bullet 3), how does HAB present ideas, how much detail is required, and how does the HAB know if these ideas have been considered earlier?  What is the difference between MTCA -B and -C level cleanup as applied to the Inner Area?  What

  13. First-Principles Prediction of Thermodynamically Reversible Hydrogen

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

    Storage Reactions in the Li-Mg-Ca-B-H system | Energy Frontier Research Centers First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H system Home Author: V. Ozolins, E. H. Majzoub, C. Wolverton Year: 2009 Abstract: Introduction of economically viable hydrogen cars is hindered by the need to store large amounts of hydrogen. Metal borohydrides [LiBH4, Mg(BH4)2, Ca(BH4)2] are attractive candidates for onboard storage because they contain high

  14. Central Plateau Principles Public Involvement Advice DETAILED BACKGROUND

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

    v0, 12/9/14 Central Plateau Principles Public Involvement Advice DETAILED BACKGROUND Cleanup of Hanford's Central Plateau is expected to take another four decades or longer, and cost tens of billions of dollars. The Central Plateau includes the 200 East and 200 West Areas with all of Hanford's High-Level Nuclear Waste Tank Farms, processing plants, sites where over a million gallons of High-Level Nuclear Waste has leaked from Single Shell Tanks (SSTs), and billions of gallons of waste was

  15. Coherent electron cooling proof of principle instrumentation design

    SciTech Connect (OSTI)

    Gassner D. M.; Litvinenko, V.; Michnoff, R.; Miller, T.; Minty, M.; Pinayev, I.

    2012-04-15

    The goal of the Coherent Electron Cooling Proof-of-Principle (CeC PoP) experiment being designed at RHIC is to demonstrate longitudinal (energy spread) cooling before the expected CD-2 for eRHIC. The scope of the experiment is to longitudinally cool a single bunch of 40 GeV/u gold ions in RHIC. This paper will describe the instrumentation systems proposed to meet the diagnostics challenges. These include measurements of beam intensity, emittance, energy spread, bunch length, position, orbit stability, and transverse and temporal alignment of electron and ion beams.

  16. First-principles investigation of Nitrosyl formation in zirconia

    SciTech Connect (OSTI)

    Yu, Z.G.; Zhang, J.; Singh, David J; Wu, Ping

    2012-01-01

    We report first-principles calculations aimed at understanding the properties of nitrogen in ZrO{sub 2}. We find that interstitial N occurs covalently bonded to O in the form of NO units, in contrast to previous expectations of a N substitutional for O. This reveals a different chemistry for N in ZrO{sub 2} and perhaps other highly stable oxide species. This leads to a natural oxygen vacancy formation mechanism in ZrO{sub 2} in the presence of nitrogen.

  17. Variational principles for eigenvalues of the Klein-Gordon equation

    SciTech Connect (OSTI)

    Langer, Matthias; Tretter, Christiane

    2006-10-15

    In this paper variational principles for eigenvalues of an abstract model of the Klein-Gordon equation with electromagnetic potential are established. They are used to characterize and estimate eigenvalues in cases where the essential spectrum has a gap around 0, even in the presence of complex eigenvalues. As a consequence, a comparison between eigenvalues of the Klein-Gordon equation in R{sup d} and eigenvalues of certain Schroedinger operators is obtained. The results are illustrated on examples including the Klein-Gordon equation with Coulomb and square-well potential.

  18. Essential Principles of Energy Videos Student Analysis Guide

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

    Student Analysis Guide 1. Read the Energy Literacy Framework Principle #_____ and fill in a KWL Chart. What I know What I want to know What I learned 2 2. Do you know where energy comes from? Many people don't understand energy well. As we try to become aware of new information, it is usually best to think about what we already know, and what we might have misconceptions about. That is, what questions we can answer, and what questions we cannot answer. In fact, sometimes when we guess and get an

  19. Dynamics in microbial communities: Unraveling mechanisms to identify principles

    SciTech Connect (OSTI)

    Konopka, Allan; Lindemann, Stephen R.; Fredrickson, Jim K.

    2015-07-01

    Diversity begets higher order properties such as functional stability and robustness in microbial communities, but principles that inform conceptual (and eventually predictive) models of community dynamics are lacking. Recent work has shown that selection as well as dispersal and drift shape communities, but the mechanistic bases for assembly of communities and the forces that maintain their function in the face of environmental perturbation are not well understood. Conceptually, some interactions among community members could generate endogenous dynamics in composition, even in the absence of environmental changes. These endogenous dynamics are further perturbed by exogenous forcing factors to produce a richer network of community interactions, and it is this “system” that is the basis for higher order community properties. Elucidation of principles that follow from this conceptual model requires identifying the mechanisms that (a) optimize diversity within a community and (b) impart community stability. The network of interactions between organisms can be an important element by providing a buffer against disturbance beyond the effect of functional redundancy, as alternative pathways with different combinations of microbes can be recruited to fulfill specific functions.

  20. Variational principles with Pad approximants for tearing mode analysis

    SciTech Connect (OSTI)

    Cole, Andrew J.; Finn, John M.

    2014-03-15

    Tearing modes occur in several distinct physical regimes, and it is often important to compute the inner layer response for these modes with various effects. There is a need for an approximate and efficient method of solving the inner layer equations in all these regimes. In this paper, we introduce a method of solving the inner layer equations based on using a variational principle with Pad approximants. For all the regimes considered, the main layer equations to be solved are inhomogeneous, and Pad approximants give a convenient and efficient method of satisfying the correct asymptotic behavior at the edge of the layer. Results using this variational principlePad approximant method in three of these regimes is presented. These regimes are the constant-? resistive-inertial (RI) regime, the constant-? viscoresistive regime, and the non-constant-? inviscid tearing regime. The last regime includes the constant-? RI regime and the inertial regime. The results show that reasonable accuracy can be obtained very efficiently with Pad approximants having a small number of parameters.

  1. Mitigation of Vehicle Fast Charge Grid Impacts with Renewables...

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

    Charge Grid Impacts with Renewables and Energy Storage AVTA: Bidirectional Fast Charging Report AVTA: 2010 Honda Civic HEV with Experimental Ultra Lead Acid Battery Testing Results

  2. Predicting the Cosmological Constant from the CausalEntropic Principle

    SciTech Connect (OSTI)

    Bousso, Raphael; Harnik, Roni; Kribs, Graham D.; Perez, Gilad

    2007-02-20

    We compute the expected value of the cosmological constant in our universe from the Causal Entropic Principle. Since observers must obey the laws of thermodynamics and causality, it asserts that physical parameters are most likely to be found in the range of values for which the total entropy production within a causally connected region is maximized. Despite the absence of more explicit anthropic criteria, the resulting probability distribution turns out to be in excellent agreement with observation. In particular, we find that dust heated by stars dominates the entropy production, demonstrating the remarkable power of this thermodynamic selection criterion. The alternative approach--weighting by the number of ''observers per baryon''--is less well-defined, requires problematic assumptions about the nature of observers, and yet prefers values larger than present experimental bounds.

  3. Hydrogen storage in LiH: A first principle study

    SciTech Connect (OSTI)

    Banger, Suman Nayak, Vikas Verma, U. P.

    2014-04-24

    First principles calculations have been performed on the Lithium hydride (LiH) using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. We have extended our calculations for LiH+2H and LiH+6H in NaCl structure. The structural stability of three compounds have been studied. It is found that LiH with 6 added Hydrogen atoms is most stable. The obtained results for LiH are in good agreement with reported experimental data. Electronic structures of three compounds are also studied. Out of three the energy band gap in LiH is ?3.0 eV and LiH+2H and LiH+6H are metallic.

  4. Anaerobic digestion of hog wastes: Principles and practice

    SciTech Connect (OSTI)

    Oleszkiewicz, J.A.; Bujoczek, G.

    1996-12-31

    The principles and overview of research, development and implementation of anaerobic digestion for hog wastes are discussed. Based on economic evaluations, an anaerobic technology is cost-effective, especially for a larger herd and becomes more competitive with aerobic treatment. Nevertheless, the rate of treatment is more sensitive and dependent on the particular fraction of manure being processed. Considering the different factors affecting anaerobic digestion, a complete mixed reactor with solids recycle (having high solids retention time and low hydraulic retention time) was found to be the more reliable system with regards to methane generation and manure stabilization. By solids recycle one can obtain significant saving in the reactor volume required, while still achieving the expected degree of treatment. It was also found that even though treatment using advanced anaerobic systems when compared with simple anaerobic systems is more expensive, the rate of return on investment and efficiency of the process are higher.

  5. Cartan gravity, matter fields, and the gauge principle

    SciTech Connect (OSTI)

    Westman, Hans F.; Zlosnik, Tom G.

    2013-07-15

    Gravity is commonly thought of as one of the four force fields in nature. However, in standard formulations its mathematical structure is rather different from the YangMills fields of particle physics that govern the electromagnetic, weak, and strong interactions. This paper explores this dissonance with particular focus on how gravity couples to matter from the perspective of the Cartan-geometric formulation of gravity. There the gravitational field is represented by a pair of variables: (1) a contact vector V{sup A} which is geometrically visualized as the contact point between the spacetime manifold and a model spacetime being rolled on top of it, and (2) a gauge connection A{sub ?}{sup AB}, here taken to be valued in the Lie algebra of SO(2,3) or SO(1,4), which mathematically determines how much the model spacetime is rotated when rolled. By insisting on two principles, the gauge principle and polynomial simplicity, we shall show how one can reformulate matter field actions in a way that is harmonious with Cartans geometric construction. This yields a formulation of all matter fields in terms of first order partial differential equations. We show in detail how the standard second order formulation can be recovered. In particular, the Hodge dual, which characterizes the structure of bosonic field equations, pops up automatically. Furthermore, the energymomentum and spin-density three-forms are naturally combined into a single object here denoted the spin-energymomentum three-form. Finally, we highlight a peculiarity in the mathematical structure of our first-order formulation of YangMills fields. This suggests a way to unify a U(1) gauge field with gravity into a SO(1,5)-valued gauge field using a natural generalization of Cartan geometry in which the larger symmetry group is spontaneously broken down to SO(1,3)U(1). The coupling of this unified theory to matter fields and possible extensions to non-Abelian gauge fields are left as open questions. -- Highlights: Develops Cartan gravity to include matter fields. Coupling to gravity is done using the standard gauge prescription. Matter actions are manifestly polynomial in all field variables. Standard equations recovered on-shell for scalar, spinor and YangMills fields. Unification of a U(1) field with gravity based on the orthogonal group SO(1,5)

  6. Weston-Principles of Decoupling Florida. August 2008 | Department of Energy

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

    Weston-Principles of Decoupling Florida. August 2008 Weston-Principles of Decoupling Florida. August 2008 Customer-Sited Resoures and Utility Profits: Aligning Incentives with Public Policy goals PDF icon Weston-Principles of Decoupling Florida. August 2008 More Documents & Publications Decoupling: Mechanics and Issues, Presentation to the New Mexico Public Regulation Commission Energy Efficiency Incentives Workshop Overview of Utility Incentives Presentation to the Kansas Corporation

  7. Problem-free time-dependent variational principle for open quantum systems

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Problem-free time-dependent variational principle for open quantum systems Citation Details In-Document Search Title: Problem-free time-dependent variational principle for open quantum systems Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to

  8. EA-1992: Funding for Principle Power, Inc., for the WindFloat Pacific

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

    Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon | Department of Energy 2: Funding for Principle Power, Inc., for the WindFloat Pacific Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon EA-1992: Funding for Principle Power, Inc., for the WindFloat Pacific Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon SUMMARY Funding for Principle Power, Inc., for the WindFloat Pacific Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon

  9. Microsoft PowerPoint - RAP CP Principles Dec 2014 corrected.pptx

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

    & Plateau Committee December 11, 2014 Presentation Overview  Prior work by HAB, DOE, others (including substantial public participation*) regarding Principles  Prior work didn't call them Principles, but included many of the same elements  What's changed from prior work to current draft Principles? *Not included: discussions between tribal nations and one or more of the Tri-Party agencies 1992: The Future for Hanford: Uses and Cleanup Summary of the Final Report of the Hanford

  10. FEMP Offers Updated Training on the Guiding Principles for High-Performance

    Office of Environmental Management (EM)

    and Sustainable Buildings | Department of Energy Updated Training on the Guiding Principles for High-Performance and Sustainable Buildings FEMP Offers Updated Training on the Guiding Principles for High-Performance and Sustainable Buildings December 29, 2014 - 2:20pm Addthis The U.S. Department of Energy's Federal Energy Management Program (FEMP) presents an updated series of training courses focused on the Guiding Principles for Federal Leadership in High-Performance and Sustainable

  11. First principles investigation of the initial stage of H-induced...

    Office of Scientific and Technical Information (OSTI)

    first principles calculations based on density functional theory to explain the origin of missing-row reconstruction of Pd(110).The calculated activation barrier and the ...

  12. Vehicle Technologies Office Merit Review 2014: First Principles Calculations and NMR Spectroscopy of Electrode Materials

    Broader source: Energy.gov [DOE]

    Presentation given by [company name] at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about first principles calculations...

  13. Analyzing and Managing Bill Impacts of Energy Efficiency Programs. Principles and Recommendations

    SciTech Connect (OSTI)

    none,

    2011-07-01

    Provides policymakers with principles and recommendations to understand and manage concerns about bill and rate impacts resulting from requiring utilities to provide efficiency programs.

  14. Qbox First-principles Molecular Dynamics (Qball branch, svn release 081

    Energy Science and Technology Software Center (OSTI)

    2013-03-05

    Qball is a modified version of the open source Qbox first-principles molecular dynamics code which was originally developed at LLNL by Francois Gygi.

  15. Attachment A: AIP Program Principles (Questions and Answers 1-12)

    Broader source: Energy.gov [DOE]

    This attachment contains twelve questions and answers that designate the mandatory AIP provisions that shall be included in new and renegotiated agreements and discusses the principles underlying...

  16. Distributed resonance self-shielding using the equivalence principle

    SciTech Connect (OSTI)

    Altiparmakov, D.

    2012-07-01

    This paper presents an extension of the equivalence principle to allow distributed resonance self-shielding in a multi-region fuel configuration. Rational expansion of fuel-to-fuel collision probability is applied in order to establish equivalence between the actual fuel configuration and a homogeneous mixture of hydrogen and resonant absorber, which is a commonly used model to calculate library tables of resonance integrals. The main steps in derivation are given along with the basic physics assumptions on which the presented approach relies. The method has been implemented in the lattice code WIMS-AECL and routinely used for calculation of CANDU-type reactor lattices. Its capabilities are illustrated by comparison of WIMS-AECL and MCNP results of {sup 238}U resonance capture in a CANDU lattice cell. In order to determine optimal rational expansion of fuel-to-fuel collision probability, the calculations were carried out by varying the number of rational terms from 1 to 6. The results show that 4 terms are sufficient. The further increase of the number of terms affects the computing time, while the impact on accuracy is negligible. To illustrate the convergence of the results, the fuel subdivision is gradually refined varying the number of fuel pin subdivisions from 1 to 32 equal-area annuli. The results show very good agreement with the reference MCNP calculation. (authors)

  17. First principles molecular dynamics without self-consistent field optimization

    SciTech Connect (OSTI)

    Souvatzis, Petros; Niklasson, Anders M. N.

    2014-01-28

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations.

  18. The principle of phase stability and the accelerator program at Berkeley, 1945--1954

    SciTech Connect (OSTI)

    Lofgren, E.J.

    1994-07-01

    The discovery of the Principle of Phase Stability by Vladimir Veksler and Edwin McMillian and the end of the war released a surge of accelerator activity at the Lawrence Berkeley Laboratory (then The University of California Radiation Laboratory). Six accelerators incorporating the Principle of Phase Stability were built in the period 1945--1954.

  19. INL Efficiency and Security Testing of EVSE, DC Fast Chargers...

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

    2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting vss096francfort2013o.pdf More Documents & Publications...

  20. AVTA: 2014 Smart Electric Drive Coupe All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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. ...

  1. AVTA: Chrysler RAM Experimental PHEV Pickup Truck Recovery Act project map

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following map describes the distribution of vehicles for a project with the 2011 Chrysler RAM PHEV, a demonstration vehicle not currently available for sale. This research was conducted by Idaho National Laboratory.

  2. AVTA: 2010 Honda Civic HEV with Experimental Ultra Lead Acid Battery Testing Results

    Broader source: Energy.gov [DOE]

    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 Civic hybrid electric vehicle with an advanced experimental ultra-lead acid battery, an experimental vehicle not for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  3. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for NASA White Sands Test Facility

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort

    2014-10-01

    This report focuses on the NASA White Sands Test Facility (WSTF) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies’ fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle (BEV) or plug-in hybrid electric vehicle (PHEV) (collectively plug-in electric vehicles, or PEVs) can fulfill the mission requirements.

  4. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for NASA Glenn Research Center

    SciTech Connect (OSTI)

    Schey, Stephen; Francfort, Jim

    2014-10-01

    The Advanced Vehicle Testing Activity’s study seeks to collect and evaluate data to validate the utilization of advanced plug-in electric vehicle (PEV) transportation. This report focuses on the NASA Glenn Research Center (GRC) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of PEVs into the agencies’ fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (collectively referred to as PEVs) can fulfill the mission requirements.

  5. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for National Institute of Health

    SciTech Connect (OSTI)

    Schey, Stephen; Francfort, Jim

    2014-11-01

    This report focuses on the National Institute of Health (NIH) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies’ fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle (BEV) or plug-in hybrid electric vehicle (PHEV) (collectively plug-in electric vehicles, or PEVs) can fulfill the mission requirements.

  6. AVTA: 2013 Ford C-Max Energi Fleet PHEV Testing Results

    Broader source: Energy.gov [DOE]

    VTO's National Laboratories have tested and collected both dynamometer and fleet data for the Ford CMAX Energi (a plug-in hybrid electric vehicle).

  7. AVTA: 2010 Honda CR-Z Hybrid Downloadable Dynamometer Database Reports

    Broader source: Energy.gov [DOE]

    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. ...

  8. AVTA: ChargePoint America Recovery Act project map of charging units

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports describe the distribution of charging infrastructure through the Chargepoint America project, which deployed 4,600 public and home charging stations throughout the U.S. This research was conducted by Idaho National Laboratory.

  9. AVTA: Chrysler RAM Experimental PHEV Pickup Truck Recovery Act Project Testing Results- Phase 2

    Broader source: Energy.gov [DOE]

    The following reports describe results of testing done on a 2011 Chrysler RAM PHEV, a demonstration vehicle not currently available for sale.

  10. AVTA: 2014 Mazda Mazda3 i-ELOOP Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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....

  11. AVTA: Testing Results on the USPS Long-life Vehicle Conversions...

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

    AEV conversions (2010) - EDAG report USPS e-Long Life Vehicle AEV conversions (2010) - Quantum report USPS e-Long Life Vehicle AEV conversions (2010) - Zap report USPS e-Long Life...

  12. AVTA: 2009 BWM Mini-E All-Electric Vehicle Testing Report

    Broader source: Energy.gov [DOE]

    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 an all-electric 2009 BMW Mini-e, a demonstration vehicle not available on the market. The baseline performance testing provides a point of comparison for the other test results. This research was conducted by Idaho National Laboratory.

  13. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for United States Coast Guard Headquarters

    SciTech Connect (OSTI)

    Schey, Stephen; Francfort, Jim

    2015-05-01

    Federal agencies are mandated to purchase alternative fuel vehicles, increase consumption of alternative fuels, and reduce petroleum consumption. Available plug-in electric vehicles (PEVs) provide an attractive option in the selection of alternative fuel vehicles. PEVs, which consist of both battery electric vehicles (BEVs) and plug-in hybrid electric vehicles (PHEVs), have significant advantages over internal combustion engine (ICE) vehicles in terms of energy efficiency, reduced petroleum consumption, and reduced production of greenhouse gas (GHG) emissions, and they provide performance benefits with quieter, smoother operation. This study intended to evaluate the extent to which the United States Coast Guard Headquarters (USCG HQ) could convert part or all of their fleet of vehicles from petroleum-fueled vehicles to PEVs.

  14. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for NASA Stennis Space Center

    SciTech Connect (OSTI)

    Schey, Stephen; Francfort, Jim

    2015-05-01

    Federal agencies are mandated to purchase alternative fuel vehicles, increase consumption of alternative fuels, and reduce petroleum consumption. Available plug-in electric vehicles (PEVs) provide an attractive option in the selection of alternative fuel vehicles. PEVs, which consist of both battery electric vehicles (BEVs) and plug-in hybrid electric vehicles (PHEVs), have significant advantages over internal combustion engine (ICE) vehicles in terms of energy efficiency, reduced petroleum consumption, and reduced production of greenhouse gas (GHG) emissions, and they provide performance benefits with quieter, smoother operation. This study intended to evaluate the extent to which NASA Stennis Space Center (Stennis) could convert part or all of their fleet of vehicles from petroleum-fueled vehicles to PEVs.

  15. AVTA Voltec AC Level 1 and Level 2 Charging Systems Testing Results...

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

    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...

  16. AVTA: Siemens-VersiCharge AC Level 2 Charging System Testing...

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

    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...

  17. AVTA: GE Energy WattStation AC Level 2 Charging System Testing...

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

    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...

  18. AVTA: ChargePoint AC Level 2 Charging System Testing Results...

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

    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...

  19. AVTA: Chrysler RAM Experimental PHEV Pickup Truck Recovery Act Project Testing Results Phase 1

    Broader source: Energy.gov [DOE]

    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 American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports describe results of testing done on a 2011 Chrysler RAM PHEV, a demonstration vehicle not currently available for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  20. AVTA: 2012 Mitsubishi i-MiEV All-Electric Vehicle Testing Reports

    Broader source: Energy.gov [DOE]

    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. ...

  1. Vehicle Technologies Office- AVTA: All Electric USPS Long Life Vehicle Conversions

    Broader source: Energy.gov [DOE]

    The following set of reports (part of the medium and heavy-duty truck data) describes performance data collected from all-electric conversions of U.S. Postal Service (USPS) Long-Life Vehicles. This research was conducted by Idaho National Laboratory, which has several additional reports available.

  2. Vehicle Technologies Office: AVTA- Electric Vehicle Community and Fleet Readiness Data and Reports

    Broader source: Energy.gov [DOE]

    Making plug-in electric vehicles (PEVs, also known as electric cars) as affordable and convenient as conventional vehicles, as described in the EV Everywhere Grand Challenge, requires understanding...

  3. AVTA: Quantifying the Effects of Idle Stop Systems on Fuel Economy

    Broader source: Energy.gov [DOE]

    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. This report gives an overall analysis of stop-start technology. This research was conducted by Idaho National Laboratory.

  4. AVTA: Testing Results on the USPS Long-life Vehicle Conversions to All-Electric

    Broader source: Energy.gov [DOE]

    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 conversions to all-electric vehicles of the U.S. Postal Service's standard Long-Life Vehicle used for postal deliveries. The conversions were done by different companies and can be compared to understand the benefits of various electric drive and battery technologies. This research was conducted by Idaho National Laboratory.

  5. Federal High Performance and Sustainable Buildings: Guiding Principles for the Laboratory Support Building (LSB)

    SciTech Connect (OSTI)

    Pope, Jason E.

    2014-09-01

    This report documents the federal Guiding Principles conformance effort for LSB at PNNL. The effort is part of continued progress toward a campus building inventory that is 100% compliant with the Guiding Principles. The report documentation provides a narrative of how the LSB complies with each of the Guiding Principles requirements. These narratives draw from the many sources that are explained in the text and rely on extensive data collection. The descriptions point to each of these sources, providing the reader with specific policies, procedures, and data points.

  6. Large-Scale First-Principles Molecular Dynamics Simulations on the

    Office of Scientific and Technical Information (OSTI)

    BlueGene/L Platform using the Qbox Code (Conference) | SciTech Connect Conference: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code Citation Details In-Document Search Title: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L

  7. Department of Energy reaches an agreement in principle on the cleanup of

    Energy Savers [EERE]

    the Santa Susana Field Lab site in Simi Valley | Department of Energy reaches an agreement in principle on the cleanup of the Santa Susana Field Lab site in Simi Valley Department of Energy reaches an agreement in principle on the cleanup of the Santa Susana Field Lab site in Simi Valley September 3, 2010 - 12:00am Addthis WASHINGTON, D.C. - The Department of Energy announced today that it has reached an agreement in principle with California's Department of Toxic Substances Control (DTSC)

  8. First principles investigation of the initial stage of H-induced

    Office of Scientific and Technical Information (OSTI)

    missing-row reconstruction of Pd(110) surface (Journal Article) | SciTech Connect First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface Citation Details In-Document Search Title: First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface The pathway of H diffusion that will induce the migration of Pd atom is investigated by employing first principles calculations based on density

  9. The Use of Ecological Restoration Principles To Achieve Remedy Protection at the Fernald Preserve and Weldon Spring Sites

    Broader source: Energy.gov [DOE]

    The Use of Ecological Restoration Principles To Achieve Remedy Protection at the Fernald Preserve and Weldon Spring Sites

  10. First-principles study of the organometallic S = 1 2 kagome compound...

    Office of Scientific and Technical Information (OSTI)

    First-principles study of the organometallic S 1 2 kagome compound Cu(1,3-bdc) Citation Details In-Document Search This content will become publicly available on September 30,...

  11. Jeung Gon Kim > Principle Research Engineer - Samsung Cheil Industries >

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

    Center Alumni > The Energy Materials Center at Cornell Jeung Gon Kim Principle Research Engineer - Samsung Cheil Industries Former Postdoc with the Coates Group, Jeung Gon returned to Korea to work with Samsung

  12. A first-principles study of the effect of charge doping on the...

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

    first-principles study of the effect of charge doping on the 1D polymerization of C60 Previous Next List R Poloni, A San Miguel and M V Fernandez-Serra, Science 336 (6084), 1018...

  13. First-principles molecular dynamics simulations of condensed phase V-type

    Office of Scientific and Technical Information (OSTI)

    nerve agent reaction pathways and energy barriers (Journal Article) | SciTech Connect First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title: First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Authors: Gee, R H ; Kuo, I W ; Chinn, S C ; Raber, E Publication Date: 2011-07-11 OSTI Identifier: 1184114 Report

  14. High-performance First-principles Molecular Dynamics for Predictive Theory

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

    and Modeling Eric Schwegler is Prinicipal Investigator for High-performance First-principles Molecular Dynamics for Predictive Theory and Modeling. High-performance First-principles Molecular Dynamics for Predictive Theory and Modeling Research The focus of this project is on the development of a high-performance software infrastructure that combines large-scale FPMD with advanced spectroscopy and sampling algorithms.

  15. Energizing the "K-Gray" Community: Energy Literacy Essential Principles and

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

    Fundamental Concepts | Department of Energy Energizing the "K-Gray" Community: Energy Literacy Essential Principles and Fundamental Concepts Energizing the "K-Gray" Community: Energy Literacy Essential Principles and Fundamental Concepts August 21, 2013 - 12:00am Addthis Energy Literacy is a key initiative within Education and Workforce Development in EERE's Office of Strategic Programs. Enhancing U.S. citizens' energy understanding involves educating individuals on the

  16. Environmental cost principle: Gone but not forgotten. Master`s thesis

    SciTech Connect (OSTI)

    Robb, J.L.

    1995-09-30

    This thesis has not focused on the myriad of environmental laws generating costs for government contractors. Compliance with such laws is not beyond the experience of government cost-reimbursement contracting. This thesis has not detailed the alternative to cost reimbursement; i.e., a contribution action against the United States for cleanup costs. Potential contribution action remains an issue when the contamination is related to the performance of a government contract. At the center of this analysis is the efficacy of the draft environmental cost principle. The draft cost principle forced the consideration of the many prickly issues that must someday be resolved. The draft cost principle is unlikely to return in present form. It may be gone, but it should not be forgotten. The environmental cost issues will resurface. Future attempts to address these issues will benefit from the careful consideration of the latest draft environmental cost principle. The core questions to be answered are what would be the impact of the cost principle on the treatment of various environmental costs, and whether such impact is for the good.

  17. Variational principle for linear stability of flowing plasmas in Hall magnetohydrodynamics

    SciTech Connect (OSTI)

    Hirota, M.; Yoshida, Z.; Hameiri, E.

    2006-02-15

    Linear stability of equilibrium states with flow is studied by means of the variational principle in Hall magnetohydrodynamics (MHD). The Lagrangian representation of the linearized Hall MHD equation is performed by considering special perturbations that preserves some constants of motion (the Casimir invariants). The resultant equation has a Hamiltonian structure which enables the variational principle. There is however some difficulties in showing the positive definiteness of the quadratic form in the presence of flow. The dynamically accessible variation is a more restricted class of perturbations which, by definition, preserves all the Casimir invariants. For such variations, the quadratic form (the second variation of Hamiltonian) can be positive definite. Some conditions for stability are derived by applying this variational principle to the double Beltrami equilibrium.

  18. First Principles Calculations for X-ray Resonant Spectra and Elastic Properties

    SciTech Connect (OSTI)

    Yongbin Lee

    2006-05-01

    In this thesis, we discuss applications of first principles methods to x-ray resonant spectra and elastic properties calculation. We start with brief reviews about theoretical background of first principles methods, such as density functional theory, local density approximation (LDA), LDA+U, and the linear augmented plane wave (LAPW) method to solve Kohn-Sham equations. After that we discuss x-ray resonant scattering (XRMS), x-ray magnetic circular dichroism (XMCD) and the branching problem in the heavy rare earths Ledges. In the last chapter we discuss the elastic properties of the second hardest material AlMgB{sub 14}.

  19. Developing an Approach for First-principles Catalyst Design: Application to

    Office of Scientific and Technical Information (OSTI)

    Carbon Capture Catalysis (Journal Article) | SciTech Connect Developing an Approach for First-principles Catalyst Design: Application to Carbon Capture Catalysis Citation Details In-Document Search Title: Developing an Approach for First-principles Catalyst Design: Application to Carbon Capture Catalysis Authors: Kulik, H J ; Wong, S E ; Baker, S E ; Valdez, C A ; Satcher, J H ; Aines, R D ; Lightstone, F C ; Satcher, J H ; Aines, R D ; Lightstone, F C Publication Date: 2012-09-05 OSTI

  20. FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM (Journal Article)

    Office of Scientific and Technical Information (OSTI)

    | SciTech Connect FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM Citation Details In-Document Search Title: FIRST-PRINCIPLES PHASE STABILITY IN THE TI-V ALLOY SYSTEM Authors: Soderlind, P ; Landa, A ; Yang, L H ; Teweldebrhan, A Publication Date: 2013-04-11 OSTI Identifier: 1108866 Report Number(s): LLNL-JRNL-635374 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Journal of Alloys and Compounds, vol. 581, na, December 25, 2013,

  1. First-principles high-pressure unreacted equation of state and heat of

    Office of Scientific and Technical Information (OSTI)

    formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) (Journal Article) | SciTech Connect Journal Article: First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) Citation Details In-Document Search Title: First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) Authors: Manaa, M R ; Kuo, I W ; Fried, L

  2. First-principles calculations of phonons and Raman spectra in monoclinic

    Office of Scientific and Technical Information (OSTI)

    CsSnCl 3 (Journal Article) | SciTech Connect First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 Citation Details In-Document Search Title: First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 Authors: Huang, Ling-yi ; Lambrecht, Walter R. L. Publication Date: 2015-02-20 OSTI Identifier: 1179977 Grant/Contract Number: ER-46874-SC0008933 Type: Publisher's Accepted Manuscript Journal Name: Physical Review B Additional Journal

  3. First-principles calculations of phonons and Raman spectra in monoclinic

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

    CsSnCl 3 (Journal Article) | DOE PAGES First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 Title: First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 Authors: Huang, Ling-yi ; Lambrecht, Walter R. L. Publication Date: 2015-02-20 OSTI Identifier: 1179977 Grant/Contract Number: ER-46874-SC0008933 Type: Publisher's Accepted Manuscript Journal Name: Physical Review B Additional Journal Information: Journal Volume: 91; Journal Issue: 7;

  4. Will smart meters ripen or rot? Five first principles for embracing customers as co-creators of value

    SciTech Connect (OSTI)

    Honebein, Peter C.; Cammarano, Roy F.; Donnelly, Kat A.

    2009-06-15

    In managing the migration of electricity users to the demand response world, five first principles can help with that tricky human element. (author)

  5. On the Stochastic Maximum Principle in Optimal Control of Degenerate Diffusions with Lipschitz Coefficients

    SciTech Connect (OSTI)

    Bahlali, Khaled Djehiche, Boualem Mezerdi, Brahim

    2007-12-15

    We establish a stochastic maximum principle in optimal control of a general class of degenerate diffusion processes with global Lipschitz coefficients, generalizing the existing results on stochastic control of diffusion processes. We use distributional derivatives of the coefficients and the Bouleau Hirsh flow property, in order to define the adjoint process on an extension of the initial probability space.

  6. Principles of ground relaying for high voltage and extra high voltage transmission lines

    SciTech Connect (OSTI)

    Griffin, C.H.

    1983-02-01

    This paper is a tutorial discussion of the basic principles of ground relaying for high voltage and extra high voltage transmission lines. Three different HV configurations are considered: Long lines, lines with a weak mid-point station, and mutually-coupled lines. Application criteria for EHV circuits are also discussed, and specific setting calculations are included where appropriate.

  7. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    SciTech Connect (OSTI)

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2015-03-01

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. These results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

  8. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

    SciTech Connect (OSTI)

    Zhou, Fei; Nielson, Weston; Xia, Yi; Ozoli?, Vidvuds

    2014-10-01

    First-principles prediction of lattice thermal conductivity ?L of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature ?L to values near the amorphous limit.

  9. New Optical Evaluation Approach for Parabolic Trough Collectors: First-Principle OPTical Intercept Calculation

    SciTech Connect (OSTI)

    Zhu, G.; Lewandowski, A.

    2012-11-01

    A new analytical method -- First-principle OPTical Intercept Calculation (FirstOPTIC) -- is presented here for optical evaluation of trough collectors. It employs first-principle optical treatment of collector optical error sources and derives analytical mathematical formulae to calculate the intercept factor of a trough collector. A suite of MATLAB code is developed for FirstOPTIC and validated against theoretical/numerical solutions and ray-tracing results. It is shown that FirstOPTIC can provide fast and accurate calculation of intercept factors of trough collectors. The method makes it possible to carry out fast evaluation of trough collectors for design purposes. The FirstOPTIC techniques and analysis may be naturally extended to other types of CSP technologies such as linear-Fresnel collectors and central-receiver towers.

  10. Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

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

    Fattebert, Jean-Luc; Lau, Edmond Y.; Bennion, Brian J.; Huang, Patrick; Lightstone, Felice C.

    2015-10-22

    Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholinemore » catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.« less

  11. Sustainability principles in strategic environmental assessment: A framework for analysis and examples from Italian urban planning

    SciTech Connect (OSTI)

    Lamorgese, Lydia Geneletti, Davide

    2013-09-15

    This paper presents a framework for analysing the degree of consideration of sustainability principles in Strategic environmental assessment (SEA), and demonstrates its application to a sample of SEA of Italian urban plans. The framework is based on Gibson's (2006) sustainability principles, which are linked to a number of guidance criteria and eventually to review questions, resulting from an extensive literature review. A total of 71 questions are included in the framework, which gives particular emphasis to key concepts, such as intragenerational and intergenerational equity. The framework was applied to review the Environmental Report of the urban plans of 15 major Italian cities. The results of this review show that, even if sustainability is commonly considered as a pivotal concept, there is still work to be done in order to effectively integrate sustainability principles into SEA. In particular, most of the attention is given to mitigation and compensation measures, rather than to actual attempts to propose more sustainable planning decisions in the first place. Concerning the proposed framework of analysis, further research is required to clarify equity concerns and particularly to identify suitable indicators for operationalizing the concepts of intra/inter-generational equity in decision-making. -- Highlights: ► A framework was developed in order to evaluate planning against sustainability criteria. ► The framework was applied to analyse how sustainable principles are addressed in 15 Italian SEA reports. ► Over 85% of the reports addressed, to some extent, at least 40% of the framework questions. ► Criteria explicitly linked to intra and inter-generational equity are rarely addressed.

  12. Best Practices for HPSB Guiding Principles Implementation in Existing DOE Buildings

    SciTech Connect (OSTI)

    Henderson, Jordan W.

    2014-05-06

    The intent of this paper is to document an approach to screening existing buildings at DOE sites for High-Performance and Sustainable Buildings (HPSB) Guiding Principles (GPs) potential, developing policies and programs to address a majority of the HPSB GPs, and how to prioritize buildings with the greatest potential. This paper will also include example strategies for HPSB inventory and projection schedules and best practices on approaching and interpreting select criteria that have been troublesome to sites.

  13. Integrating rock mechanics issues with repository design through design process principles and methodology

    SciTech Connect (OSTI)

    Bieniawski, Z.T.

    1996-04-01

    A good designer needs not only knowledge for designing (technical know-how that is used to generate alternative design solutions) but also must have knowledge about designing (appropriate principles and systematic methodology to follow). Concepts such as {open_quotes}design for manufacture{close_quotes} or {open_quotes}concurrent engineering{close_quotes} are widely used in the industry. In the field of rock engineering, only limited attention has been paid to the design process because design of structures in rock masses presents unique challenges to the designers as a result of the uncertainties inherent in characterization of geologic media. However, a stage has now been reached where we are be able to sufficiently characterize rock masses for engineering purposes and identify the rock mechanics issues involved but are still lacking engineering design principles and methodology to maximize our design performance. This paper discusses the principles and methodology of the engineering design process directed to integrating site characterization activities with design, construction and performance of an underground repository. Using the latest information from the Yucca Mountain Project on geology, rock mechanics and starter tunnel design, the current lack of integration is pointed out and it is shown how rock mechanics issues can be effectively interwoven with repository design through a systematic design process methodology leading to improved repository performance. In essence, the design process is seen as the use of design principles within an integrating design methodology, leading to innovative problem solving. In particular, a new concept of {open_quotes}Design for Constructibility and Performance{close_quotes} is introduced. This is discussed with respect to ten rock mechanics issues identified for repository design and performance.

  14. From First Principles Design to Realization of Bimetallic Catalysts for Enhanced Selectivity

    SciTech Connect (OSTI)

    Lobo, Raul F.; Crooks, Richard M.; Mavrikakis, Manos

    2014-04-08

    Catalysis by design has been a dream for decades. To specify the composition and structure of matter to effect a desired catalytic transformation with desired and predicted rate and selectivity remains a monumental challenge, especially in heterogeneous catalysis. Our research thrusts have been chosen not only for their practical and scientific relevance, e.g. for more efficient and sustainable chemicals and fuels production, but also because they provide a foundation for developing and exploring broadly applicable principles and strategies for catalyst design.

  15. Hydrodynamic equations for electrons in graphene obtained from the maximum entropy principle

    SciTech Connect (OSTI)

    Barletti, Luigi

    2014-08-15

    The maximum entropy principle is applied to the formal derivation of isothermal, Euler-like equations for semiclassical fermions (electrons and holes) in graphene. After proving general mathematical properties of the equations so obtained, their asymptotic form corresponding to significant physical regimes is investigated. In particular, the diffusive regime, the Maxwell-Boltzmann regime (high temperature), the collimation regime and the degenerate gas limit (vanishing temperature) are considered.

  16. Principles on Radiological Characterization of the Unit 1 at Ignalina NPP for Decommissioning Purposes

    SciTech Connect (OSTI)

    Poskas, P.; Zujus, R.; Drumstas, G.; Poskas, R.; Simonis, V.

    2008-07-01

    There is only one nuclear power plant in Lithuania - Ignalina NPP (INPP). The INPP operated two similar units with installed capacity of 1500 MW(each). They were commissioned in 12/1983 and 08/1987, and the original design lifetime was projected out to 2010 and 2015 respectively. But the first Unit of Ignalina NPP was shutdown December 31, 2004, and second Unit will be closed down before 2010 taking into consideration substantial long-term financial assistance from the EU, G7 and other states as well as international institutions. Implementation of dismantling activities requires detailed knowledge of the radiological situation at the Unit 1. General Programme of Radiological Survey for Ignalina NPP Unit 1 based on NUREG-1575 was prepared in 2005- 2006 by Consortium led by Lithuanian Energy Institute and approved by Regulatory Bodies. It includes such main steps as historical site assessment, scoping, characterization, remedial actions/decontamination support surveys and final status surveys. General Programme of Radiological Survey defines content and principles of the surveys, and preliminary survey considerations, including identification of the contaminants, establishment of the free release levels, principles on areas classification depending on contamination potential, identification of the final survey units, criteria for selection survey instrumentation, techniques and methods etc. So, in the paper information on these principles and the content of the different stages in General Programme of Radiological Survey is presented. (authors)

  17. Concentration and density changes at an electrode surface and the principle of unchanging total concentration

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

    Stephen W. Feldberg; Lewis, Ernie R.

    2016-02-17

    In this study, the principle of unchanging total concentration as described by Oldham and Feldberg [J. Phys. Chem. B, 103, 1699 (1999)] is invoked to analyze systems comprising a redox pair (Xz11 and Xz22) plus one or more non-electroactive species (Xz33,Xz44...Xzjmaxjmax) where Xzjj is the jth species with charge zj and concentration; cj. The principle states that if the diffusion coefficients for all species are identical and mass transport is governed by the Nernst-Planck expression, the total concentration does not change during any electrochemical perturbation, i.e.: Σjmaxj=1[Xzjj]=Σjmaxj=1 cj = SP With this principle we deduce the electrochemically induced difference betweenmore » the surface and bulk concentrations for each species. Those concentration differences are translated into density differences which are a function of the density of the solvent and of the concentration differences, molecular masses and the standard partial molar volumes of all species. Those density differences in turn can induce convection that will ultimately modify the observed current. However, we did not attempt to quantify details of the natural convection and current modification produced by those density differences.« less

  18. First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures

    SciTech Connect (OSTI)

    Khokhlov, Alexei; Austin, Joanna

    2015-03-02

    Hydrogen has emerged as an important fuel across a range of industries as a means of achieving energy independence and to reduce emissions. DDT and the resulting detonation waves in hydrogen-oxygen can have especially catastrophic consequences in a variety of industrial and energy producing settings related to hydrogen. First-principles numerical simulations of flame acceleration and DDT are required for an in-depth understanding of the phenomena and facilitating design of safe hydrogen systems. The goals of this project were (1) to develop first-principles petascale reactive flow Navier-Stokes simulation code for predicting gaseous high-speed combustion and detonation (HSCD) phenomena and (2) demonstrate feasibility of first-principles simulations of rapid flame acceleration and deflagrationto- detonation transition (DDT) in stoichiometric hydrogen-oxygen mixture (2H2 + O2). The goals of the project have been accomplished. We have developed a novel numerical simulation code, named HSCD, for performing first-principles direct numerical simulations of high-speed hydrogen combustion. We carried out a series of validating numerical simulations of inert and reactive shock reflection experiments in shock tubes. We then performed a pilot numerical simulation of flame acceleration in a long pipe. The simulation showed the transition of the rapidly accelerating flame into a detonation. The DDT simulations were performed using BG/Q Mira at the Argonne National Laboratiory, currently the fourth fastest super-computer in the world. The HSCD is currently being actively used on BG/QMira for a systematic study of the DDT processes using computational resources provided through the 2014-2016 INCITE allocation ”First-principles simulations of high-speed combustion and detonation.” While the project was focused on hydrogen-oxygen and on DDT, with appropriate modifications of the input physics (reaction kinetics, transport coefficients, equation of state) the code has a much broader applicability to petascale simulations of high speed combustion and detonation phenomena in reacting gases, and to high speed viscous gaseous flows in general. Project activities included three major steps – (1) development of physical and numerical models, (2) code validation, and (3) demonstration simulation of flame acceleration and DDT in a long pipe.

  19. EA-1992: Funding for Principle Power, Inc., for the WindFloat Pacific Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon

    Broader source: Energy.gov [DOE]

    Funding for Principle Power, Inc., for the WindFloat Pacific Offshore Wind Demonstration Project, offshore of Coos Bay, Oregon

  20. Chemical Frustration. A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases, Final Report

    SciTech Connect (OSTI)

    Fredrickson, Daniel C

    2015-06-23

    Final technical report for "Chemical Frustration: A Design Principle for the Discovery of New Complex Alloy and Intermetallic Phases" funded by the Office of Science through the Materials Chemistry Program of the Office of Basic Energy Sciences.

  1. Generalized uncertainty principle in f(R) gravity for a charged black hole

    SciTech Connect (OSTI)

    Said, Jackson Levi; Adami, Kristian Zarb

    2011-02-15

    Using f(R) gravity in the Palatini formularism, the metric for a charged spherically symmetric black hole is derived, taking the Ricci scalar curvature to be constant. The generalized uncertainty principle is then used to calculate the temperature of the resulting black hole; through this the entropy is found correcting the Bekenstein-Hawking entropy in this case. Using the entropy the tunneling probability and heat capacity are calculated up to the order of the Planck length, which produces an extra factor that becomes important as black holes become small, such as in the case of mini-black holes.

  2. Impact of first-principles properties of deuteriumtritium on inertial confinement fusion target designs

    SciTech Connect (OSTI)

    Hu, S. X. Goncharov, V. N.; Boehly, T. R.; McCrory, R. L.; Skupsky, S.; Collins, L. A.; Kress, J. D.; Militzer, B.

    2015-05-15

    A comprehensive knowledge of the properties of high-energy-density plasmas is crucial to understanding and designing low-adiabat, inertial confinement fusion (ICF) implosions through hydrodynamic simulations. Warm-dense-matter (WDM) conditions are routinely accessed by low-adiabat ICF implosions, in which strong coupling and electron degeneracy often play an important role in determining the properties of warm dense plasmas. The WDM properties of deuteriumtritium (DT) mixtures and ablator materials, such as the equation of state, thermal conductivity, opacity, and stopping power, were usually estimated by models in hydro-codes used for ICF simulations. In these models, many-body and quantum effects were only approximately taken into account in the WMD regime. Moreover, the self-consistency among these models was often missing. To examine the accuracy of these models, we have systematically calculated the static, transport, and optical properties of warm dense DT plasmas, using first-principles (FP) methods over a wide range of densities and temperatures that cover the ICF path to ignition. These FP methods include the path-integral Monte Carlo (PIMC) and quantum-molecular dynamics (QMD) simulations, which treat electrons with many-body quantum theory. The first-principles equation-of-state table, thermal conductivities (?{sub QMD}), and first principles opacity table of DT have been self-consistently derived from the combined PIMC and QMD calculations. They have been compared with the typical models, and their effects to ICF simulations have been separately examined in previous publications. In this paper, we focus on their combined effects to ICF implosions through hydro-simulations using these FP-based properties of DT in comparison with the usual model simulations. We found that the predictions of ICF neutron yield could change by up to a factor of ?2.5; the lower the adiabat of DT capsules, the more variations in hydro-simulations. The FP-based properties of DT are essential for designing ICF ignition targets. Future work on first-principles studies of ICF ablator materials is also discussed.

  3. Impact of first-principles properties of deuterium–tritium on inertial confinement fusion target designs

    SciTech Connect (OSTI)

    Hu, Suxing X.; Goncharov, V. N.; Boehly, T. R.; McCrory, R. L.; Skupsky, S.; Collins, Lee A.; Kress, Joel David; Militzer, B.

    2015-05-01

    A comprehensive knowledge of the properties of high-energy-density plasmas is crucial to understanding and designing low-adiabat, inertial confinement fusion (ICF) implosions through hydrodynamic simulations. Warm-dense-matter (WDM) conditions are routinely accessed by low-adiabat ICF implosions, in which strong coupling and electron degeneracy often play an important role in determining the properties of warm dense plasmas. The WDM properties of deuterium–tritium (DT) mixtures and ablator materials, such as the equation of state (EOS), thermal conductivity, opacity, and stopping power, were usually estimated by models in hydrocodes used for ICF simulations. In these models, many-body and quantum effects were only approximately taken into account in the WMD regime. Moreover, the self-consistency among these models was often missing. To examine the accuracy of these models, we have systematically calculated the static, transport, and optical properties of warm dense DT plasmas, using first-principles (FP) methods over a wide range of densities and temperatures that cover the ICF “path” to ignition. These FP methods include the pathintegral Monte Carlo (PIMC) and quantum-molecular dynamics (QMD) simulations, which treat electrons with many-body quantum theory. The first-principles equation-of-state (FPEOS) table, thermal conductivities (KQMD), and first principles opacity table (FPOT) of DT have been self-consistently derived from the combined PIMC and QMD calculations. They have been compared with the typical models, and their effects to ICF simulations have been separately examined in previous publications. In this paper, we focus on their combined effects to ICF implosions through hydro-simulations using these FP-based properties of DT in comparison with the usual model simulations. We found that the predictions of ICF neutron yield could change by up to a factor of ~2.5; the lower the adiabat of DT capsules, the more variations in hydro-simulations. The FP-based properties of DT are essential for designing ICF ignition targets. We also discuss future work on first-principles studies of ICF ablator materials.

  4. Main Principles of the Perspective System of SNF Management in Russia - 13333

    SciTech Connect (OSTI)

    Baryshnikov, Mikhail

    2013-07-01

    For the last several years the System of the Spent Nuclear Fuel management in Russia was seriously changed. The paper describes the main principles of the changes and the bases of the Perspective System of SNF Management in Russia. Among such the bases there are the theses with the interesting names like 'total knowledge', 'pollutant pays' and 'pay and forget'. There is also a brief description of the modern Russian SNF Management Infrastructure. And an outline of the whole System. The System which is - in case of Russia - is quite necessary to adjust SNF accumulation and to utilize the nuclear heritage. (authors)

  5. Impact of first-principles properties of deuterium–tritium on inertial confinement fusion target designs

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

    Hu, Suxing X.; Goncharov, V. N.; Boehly, T. R.; McCrory, R. L.; Skupsky, S.; Collins, Lee A.; Kress, Joel David; Militzer, B.

    2015-05-01

    A comprehensive knowledge of the properties of high-energy-density plasmas is crucial to understanding and designing low-adiabat, inertial confinement fusion (ICF) implosions through hydrodynamic simulations. Warm-dense-matter (WDM) conditions are routinely accessed by low-adiabat ICF implosions, in which strong coupling and electron degeneracy often play an important role in determining the properties of warm dense plasmas. The WDM properties of deuterium–tritium (DT) mixtures and ablator materials, such as the equation of state (EOS), thermal conductivity, opacity, and stopping power, were usually estimated by models in hydrocodes used for ICF simulations. In these models, many-body and quantum effects were only approximately taken intomore » account in the WMD regime. Moreover, the self-consistency among these models was often missing. To examine the accuracy of these models, we have systematically calculated the static, transport, and optical properties of warm dense DT plasmas, using first-principles (FP) methods over a wide range of densities and temperatures that cover the ICF “path” to ignition. These FP methods include the pathintegral Monte Carlo (PIMC) and quantum-molecular dynamics (QMD) simulations, which treat electrons with many-body quantum theory. The first-principles equation-of-state (FPEOS) table, thermal conductivities (KQMD), and first principles opacity table (FPOT) of DT have been self-consistently derived from the combined PIMC and QMD calculations. They have been compared with the typical models, and their effects to ICF simulations have been separately examined in previous publications. In this paper, we focus on their combined effects to ICF implosions through hydro-simulations using these FP-based properties of DT in comparison with the usual model simulations. We found that the predictions of ICF neutron yield could change by up to a factor of ~2.5; the lower the adiabat of DT capsules, the more variations in hydro-simulations. The FP-based properties of DT are essential for designing ICF ignition targets. We also discuss future work on first-principles studies of ICF ablator materials.« less

  6. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

    SciTech Connect (OSTI)

    Murugan, A. Rajeswarapalanichamy, R. Santhosh, M. Sudhapriyanga, G.; Kanagaprabha, S.

    2014-04-24

    The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

  7. Predictions of the causal entropic principle for environmental conditions of the universe

    SciTech Connect (OSTI)

    Cline, James M.; Frey, Andrew R.; Holder, Gilbert

    2008-03-15

    The causal entropic principle has been proposed as an alternative to the anthropic principle for understanding the magnitude of the cosmological constant. In this approach, the probability to create observers is assumed to be proportional to the entropy production {delta}S in a maximal causally connected region--the causal diamond. We improve on the original treatment by better quantifying the entropy production due to stars, using an analytic model for the star formation history which accurately accounts for changes in cosmological parameters. We calculate the dependence of {delta}S on the density contrast Q={delta}{rho}/{rho}, and find that our universe is much closer to the most probable value of Q than in the usual anthropic approach and that probabilities are relatively weakly dependent on this amplitude. In addition, we make first estimates of the dependence of {delta}S on the baryon fraction and overall matter abundance. Finally, we also explore the possibility that decays of dark matter, suggested by various observed gamma ray excesses, might produce a comparable amount of entropy to stars.

  8. Uncertainty quantification in application of the enrichment meter principle for nondestructive assay of special nuclear material

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

    Burr, Tom; Croft, Stephen; Jarman, Kenneth D.

    2015-09-05

    The various methods of nondestructive assay (NDA) of special nuclear material (SNM) have applications in nuclear nonproliferation, including detection and identification of illicit SNM at border crossings, and quantifying SNM at nuclear facilities for safeguards. No assay method is complete without “error bars,” which provide one way of expressing confidence in the assay result. Consequently, NDA specialists typically quantify total uncertainty in terms of “random” and “systematic” components, and then specify error bars for the total mass estimate in multiple items. Uncertainty quantification (UQ) for NDA has always been important, but it is recognized that greater rigor is needed andmore » achievable using modern statistical methods. To this end, we describe the extent to which the guideline for expressing uncertainty in measurements (GUM) can be used for NDA. Also, we propose improvements over GUM for NDA by illustrating UQ challenges that it does not address, including calibration with errors in predictors, model error, and item-specific biases. A case study is presented using low-resolution NaI spectra and applying the enrichment meter principle to estimate the U-235 mass in an item. The case study illustrates how to update the current American Society for Testing and Materials guide for application of the enrichment meter principle using gamma spectra from a NaI detector.« less

  9. Covariant energymomentum and an uncertainty principle for general relativity

    SciTech Connect (OSTI)

    Cooperstock, F.I.; Dupre, M.J.

    2013-12-15

    We introduce a naturally-defined totally invariant spacetime energy expression for general relativity incorporating the contribution from gravity. The extension links seamlessly to the action integral for the gravitational field. The demand that the general expression for arbitrary systems reduces to the Tolman integral in the case of stationary bounded distributions, leads to the matter-localized Ricci integral for energymomentum in support of the energy localization hypothesis. The role of the observer is addressed and as an extension of the special relativistic case, the field of observers comoving with the matter is seen to compute the intrinsic global energy of a system. The new localized energy supports the Bonnor claim that the Szekeres collapsing dust solutions are energy-conserving. It is suggested that in the extreme of strong gravity, the Heisenberg Uncertainty Principle be generalized in terms of spacetime energymomentum. -- Highlights: We present a totally invariant spacetime energy expression for general relativity incorporating the contribution from gravity. Demand for the general expression to reduce to the Tolman integral for stationary systems supports the Ricci integral as energymomentum. Localized energy via the Ricci integral is consistent with the energy localization hypothesis. New localized energy supports the Bonnor claim that the Szekeres collapsing dust solutions are energy-conserving. Suggest the Heisenberg Uncertainty Principle be generalized in terms of spacetime energymomentum in strong gravity extreme.

  10. First-Principles Modeling of Hydrogen Storage in Metal Hydride Systems

    SciTech Connect (OSTI)

    J. Karl Johnson

    2011-05-20

    The objective of this project is to complement experimental efforts of MHoCE partners by using state-of-the-art theory and modeling to study the structure, thermodynamics, and kinetics of hydrogen storage materials. Specific goals include prediction of the heats of formation and other thermodynamic properties of alloys from first principles methods, identification of new alloys that can be tested experimentally, calculation of surface and energetic properties of nanoparticles, and calculation of kinetics involved with hydrogenation and dehydrogenation processes. Discovery of new metal hydrides with enhanced properties compared with existing materials is a critical need for the Metal Hydride Center of Excellence. New materials discovery can be aided by the use of first principles (ab initio) computational modeling in two ways: (1) The properties, including mechanisms, of existing materials can be better elucidated through a combined modeling/experimental approach. (2) The thermodynamic properties of novel materials that have not been made can, in many cases, be quickly screened with ab initio methods. We have used state-of-the-art computational techniques to explore millions of possible reaction conditions consisting of different element spaces, compositions, and temperatures. We have identified potentially promising single- and multi-step reactions that can be explored experimentally.

  11. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

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

    Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai -Zhuang; Ho, Kai -Ming

    2015-06-23

    The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co11Zr2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that themore » magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.« less

  12. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

    SciTech Connect (OSTI)

    Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; Wang, Cai -Zhuang; Ho, Kai -Ming

    2015-06-23

    The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co11Zr2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

  13. First-principles equation of state of polystyrene and its effect on inertial confinement fusion implosions

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

    Hu, S. X.; Collins, L. A.; Goncharov, V. N.; Kress, J. D.; McCrory, R. L.; Skupsky, S.

    2015-10-14

    Obtaining an accurate equation of state (EOS) of polystyrene (CH) is crucial to reliably design inertial confinement fusion (ICF) capsules using CH/CH-based ablators. Thus, with first-principles calculations, we have investigated the extended EOS of CH over a wide range of plasma conditions (ρ = 0.1 to 100 g/cm3 and T = 1,000 to 4,000,000 K). When compared with the widely used SESAME-EOS table, the first-principles equation of state (FPEOS) of CH has shown significant differences in the low-temperature regime, in which strong coupling and electron degeneracy play an essential role in determining plasma properties. Hydrodynamic simulations of cryogenic target implosionsmore » on OMEGA using the FPEOS table of CH have predicted ~5% reduction in implosion velocity and ~30% decrease in neutron yield in comparison with the usual SESAME simulations. This is attributed to the ~10% lower mass ablation rate of CH predicted by FPEOS. Simulations using CH-FPEOS show better agreement with measurements of Hugoniot temperature and scattered lights from ICF implosions.« less

  14. Uncertainty quantification in application of the enrichment meter principle for nondestructive assay of special nuclear material

    SciTech Connect (OSTI)

    Burr, Tom; Croft, Stephen; Jarman, Kenneth D.

    2015-09-05

    The various methods of nondestructive assay (NDA) of special nuclear material (SNM) have applications in nuclear nonproliferation, including detection and identification of illicit SNM at border crossings, and quantifying SNM at nuclear facilities for safeguards. No assay method is complete without error bars, which provide one way of expressing confidence in the assay result. Consequently, NDA specialists typically quantify total uncertainty in terms of random and systematic components, and then specify error bars for the total mass estimate in multiple items. Uncertainty quantification (UQ) for NDA has always been important, but it is recognized that greater rigor is needed and achievable using modern statistical methods. To this end, we describe the extent to which the guideline for expressing uncertainty in measurements (GUM) can be used for NDA. Also, we propose improvements over GUM for NDA by illustrating UQ challenges that it does not address, including calibration with errors in predictors, model error, and item-specific biases. A case study is presented using low-resolution NaI spectra and applying the enrichment meter principle to estimate the U-235 mass in an item. The case study illustrates how to update the current American Society for Testing and Materials guide for application of the enrichment meter principle using gamma spectra from a NaI detector.

  15. FY2009 Annual Progress Report for Advanced Vehicle Technology Analysis and Evaluation Activities and Heavy Vehicle Systems Optimization Program

    SciTech Connect (OSTI)

    none,

    2010-02-19

    Annual Progress Report for fiscal year 2009 for the Advanced Vehicle Technology Analysis and Evaluation (AVTAE) team activities

  16. 2008 Annual Progress Report - Advanced Vehicle Technology Analysis and Evaluation Activities and Heavy Vehicle Systems Optimization Program

    SciTech Connect (OSTI)

    none,

    2009-02-24

    Annual Progress Report for fiscal year 2008 for the Advanced Vehicle Technology Analysis and Evaluation (AVTAE) team activities

  17. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for Department of Veterans Affairs – VA Manhattan Campus

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort

    2014-10-01

    This report focuses on the Department of Veterans Affairs, VA Manhattan Campus (VA- Manhattan) fleet to identify the daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support successful introduction of plug-in electric vehicles (PEVs) into the agency’s fleet. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (collectively called PEVs) can fulfill the mission requirements.

  18. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the National Park Service: Sleeping Bear Dunes National Lakeshore

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort

    2014-11-01

    This report focuses on the Sleeping Bear Dunes National Lakeshore (SLBE) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies’ fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle (BEV) or plug-in hybrid electric vehicle (PHEV) (collectively plug-in electric vehicles, or PEVs) can fulfill the mission requirements.

  19. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for Department of Health and Human Services – ASPR

    SciTech Connect (OSTI)

    Schey, Steve; Francfort, Jim

    2015-06-01

    This report focuses on the Department of Health and Human Services, Assistant Secretary for Preparedness and Response fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of PEVs into the agency’s fleet. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (collectively referred to as PEVs) can fulfill the mission requirements.

  20. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the National Park Service: Grand Canyon National Park

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort; Ian Nienhueser

    2014-08-01

    This report focuses on the Grand Canyon National Park (GCNP) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of PEVs into the agencies fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (collectively PEVs) can fulfill the mission requirements.

  1. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the National Park Service: Fort Vancouver National Historic Site

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort

    2014-03-01

    Battelle Energy Alliance, LLC, managing and operating contractor for the U.S. Department of Energys Idaho National Laboratory, is the lead laboratory for the U.S. Department of Energys Advanced Vehicle Testing. Battelle Energy Alliance, LLC contracted with Intertek Testing Services, North America (ITSNA) to collect data on federal fleet operations as part of the Advanced Vehicle Testing Activitys Federal Fleet Vehicle Data Logging and Characterization study. The Advanced Vehicle Testing Activity study seeks to collect data to validate the use of advanced electric drive vehicle transportation. This report focuses on the Fort Vancouver National Historic Site (FVNHS) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of electric vehicles (EVs) into the agencies fleet. Individual observations of the selected vehicles provided the basis for recommendations related to EV adoption and whether a battery electric vehicle (BEV) or plug-in hybrid electric vehicle (PHEV) (collectively plug-in electric vehicles) could fulfill the mission requirements. FVNHS identified three vehicles in its fleet for consideration. While the FVNHS vehicles conduct many different missions, only two (i.e., support and pool missions) were selected by agency management to be part of this fleet evaluation. The logged vehicles included a pickup truck and a minivan. This report will show that BEVs and PHEVs are capable of performing the required missions and providing an alternative vehicle for both mission categories, because each has sufficient range for individual trips and time available each day for charging to accommodate multiple trips per day. These charging events could occur at the vehicles home base, high-use work areas, or in intermediate areas along routes that the vehicles frequently travel. Replacement of vehicles in the current fleet would result in significant reductions in emission of greenhouse gases and petroleum use, while also reducing fuel costs. The Vancouver, Washington area and neighboring Portland, Oregon are leaders in adoption of PEVs in the United States1. PEV charging stations, or more appropriately identified as electric vehicle supply equipment, located on the FVNHS facility would be a benefit for both FVNHS fleets and general public use. Fleet drivers and park visitors operating privately owned plug-in electric vehicles benefit by using the charging infrastructure. ITSNA recommends location analysis of the FVNHS site to identify the optimal station placement for electric vehicle supply equipment. ITSNA recognizes the support of Idaho National Laboratory and ICF International for their efforts to initiate communication with the National Parks Service and FVNHS for participation in this study. ITSNA is pleased to provide this report and is encouraged by the high interest and support from the National Park Service and FVNHS personnel

  2. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the National Park Service: Golden Gate National Recreation Area

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort

    2014-03-01

    Battelle Energy Alliance, LLC, managing and operating contractor for the U.S. Department of Energy's Idaho National Laboratory, is the lead laboratory for U.S. Department of Energy Advanced Vehicle Testing. Battelle Energy Alliance, LLC contracted with Intertek Testing Services, North America (ITSNA) to collect data on federal fleet operations as part of the Advanced Vehicle Testing Activity's Federal Fleet Vehicle Data Logging and Characterization study. The Advanced Vehicle Testing Activity study seeks to collect data to validate the utilization of advanced electric drive vehicle transportation. This report focuses on the Golden Gate National Recreation Area (GGNRA) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies' fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (PHEV) (collectively PEVs) can fulfill the mission requirements. GGNRA identified 182 vehicles in its fleet, which are under the management of the U.S. General Services Administration. Fleet vehicle mission categories are defined in Section 4, and while the GGNRA vehicles conduct many different missions, only two (i.e., support and law enforcement missions) were selected by agency management to be part of this fleet evaluation. The selected vehicles included sedans, trucks, and sport-utility vehicles. This report will show that battery electric vehicles and/or PHEVs are capable of performing the required missions and providing an alternative vehicle for support vehicles and PHEVs provide the same for law enforcement, because each has a sufficient range for individual trips and time is available each day for charging to accommodate multiple trips per day. These charging events could occur at the vehicle home base, high-use work areas, or intermediately along routes that the vehicles frequently travel. Replacement of vehicles in the current fleet would result in significant reductions in the emission of greenhouse gases and petroleum use, while also reducing fuel costs. The San Francisco Bay Area is a leader in the adoption of PEVs in the United States. PEV charging stations, or more appropriately identified as electric vehicle supply equipment, located on the GGNRA facility would be a benefit for both GGNRA fleets and general public use. Fleet drivers and park visitors operating privately owned PEVs benefit by using the charging infrastructure. ITSNA recommends location analysis of the GGNRA site to identify the optimal placement of the electric vehicle supply equipment station. ITSNA recognizes the support of Idaho National Laboratory and ICF International for their efforts to initiate communication with the National Parks Service and GGNRA for participation in the study. ITSNA is pleased to provide this report and is encouraged by the high interest and support from the National Park Service and GGNRA personnel.

  3. Local strain effect on the band gap engineering of graphene by a first-principles study

    SciTech Connect (OSTI)

    Gui, Gui; Booske, John; Ma, Zhenqiang E-mail: mazq@engr.wisc.edu; Morgan, Dane; Zhong, Jianxin E-mail: mazq@engr.wisc.edu

    2015-02-02

    We have systematically investigated the effect of local strain on electronic properties of graphene by first-principles calculations. Two major types of local strain, oriented along the zigzag and the armchair directions, have been studied. We find that local strain with a proper range and strength along the zigzag direction results in opening of significant band gaps in graphene, on the order of 10{sup ?1?}eV; whereas, local strain along the armchair direction cannot open a significant band gap in graphene. Our results show that appropriate local strain can effectively open and tune the band gap in graphene; therefore, the electronic and transport properties of graphene can also be modified.

  4. First-principles study of Co3(Al,W) alloys using special quasirandom structures

    SciTech Connect (OSTI)

    Jiang, Chao

    2008-01-01

    We have developed 32-atom special quasi-random structures (SQSs) to model the substitutionally random pseudo-binary A3(B0.5C0.5) alloys in L12, D019, and D03 crystal structures, respectively. First-principles SQS calculations are performed to examine the phase stability of the recently identified L12-Co3Al0.5W0.5 compound in the Co-Al-W ternary system. By computing total energy as a function of applied strain, the single-crystal elastic constants of L12-Co3Al0.5W0.5 are also predicted and our results show excellent agreement with recent experimental measurements.

  5. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    SciTech Connect (OSTI)

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b? energy level in water. The application to the specific cases of nonpolar (1010 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.

  6. A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

    SciTech Connect (OSTI)

    Xie, Jiafeng; Si, M. S. Yang, D. Z.; Zhang, Z. Y.; Xue, D. S.

    2014-08-21

    Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1?eV can be realized when the ribbon's width decreases to ?10?. The underlying physics is ascribed to the quantum confinement effect. More importantly, the parameters to describe quantum confinement are obtained by fitting the calculated band gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the band gap in BPNRs.

  7. First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

    SciTech Connect (OSTI)

    Desnavi, Sameerah; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2014-04-24

    The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 ?{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.

  8. Human Factors Principles in Design of Computer-Mediated Visualization for Robot Missions

    SciTech Connect (OSTI)

    David I Gertman; David J Bruemmer

    2008-12-01

    With increased use of robots as a resource in missions supporting countermine, improvised explosive devices (IEDs), and chemical, biological, radiological nuclear and conventional explosives (CBRNE), fully understanding the best means by which to complement the human operators underlying perceptual and cognitive processes could not be more important. Consistent with control and display integration practices in many other high technology computer-supported applications, current robotic design practices rely highly upon static guidelines and design heuristics that reflect the expertise and experience of the individual designer. In order to use what we know about human factors (HF) to drive human robot interaction (HRI) design, this paper reviews underlying human perception and cognition principles and shows how they were applied to a threat detection domain.

  9. Thermal transport properties of metal/MoS{sub 2} interfaces from first principles

    SciTech Connect (OSTI)

    Mao, Rui; Kong, Byoung Don; Kim, Ki Wook, E-mail: kwk@ncsu.edu [Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, North Carolina 27695-7911 (United States)

    2014-07-21

    Thermal transport properties at the metal/MoS{sub 2} interfaces are analyzed by using an atomistic phonon transport model based on the Landauer formalism and first-principles calculations. The considered structures include chemisorbed Sc(0001)/MoS{sub 2} and Ru(0001)/MoS{sub 2}, physisorbed Au(111)/MoS{sub 2}, as well as Pd(111)/MoS{sub 2} with intermediate characteristics. Calculated results illustrate a distinctive dependence of thermal transfer on the details of interfacial microstructures. More specifically, the chemisorbed case with a stronger bonding exhibits a generally smaller interfacial thermal resistance than the physisorbed. Comparison between metal/MoS{sub 2} and metal/graphene systems suggests that metal/MoS{sub 2} is significantly more resistive. Further examination of lattice dynamics identifies the presence of multiple distinct atomic planes and bonding patterns at the interface as the key origins of the observed large thermal resistance.

  10. Substrate-induced magnetism in BN layer: A first-principles study

    SciTech Connect (OSTI)

    Zhou, Yungang; Zu, Xiaotao T.; Gao, Fei

    2011-06-01

    We predict an accepted configuration of hexagonal boron nitride (BN) layer on Co(111) surface by first-principles calculations. The calculated adsorption energy of this configuration is around -0.51 eV with a corrugation close to 0.1 Å. Polarized spin states are induced in BN layer due to the hybridization of the BN layer with the substrate Co, which gives rise to a magnetic moment of 0.2 μB on each pair of BN. The finding of high spin polarization on the absorbed BN layer ensures a high degree of passage of the preferred spin and is important in the development of nanoscale devices for spintronics applications.

  11. Thermoelectric properties of AgSbTe? from first-principles calculations

    SciTech Connect (OSTI)

    Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad

    2014-09-14

    The structural, electronic, and transport properties of AgSbTe? are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3?m and trigonal R3?m structures of AgSbTe? are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.10.35 eV for AgSbTe? compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeck coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe? as a function of temperature and carrier concentration.

  12. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

    SciTech Connect (OSTI)

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b? energy level in water. The application to the specific cases of nonpolar (1010 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.

  13. First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

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

    Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

    2014-10-21

    A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and themore » dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less

  14. Low-Level Waste Regulation: Putting Principles Into Practice - 13297 - The Richard S. Hodes, M.D., Honor Lecture Award

    SciTech Connect (OSTI)

    Kennedy, James E.

    2013-07-01

    In carrying out its mission to ensure the safe use of radioactive materials for beneficial civilian purposes while protecting people and the environment, the U.S. Nuclear Regulatory Commission (NRC) adheres to its Principles of Good Regulation. The Principles-Independence, Openness, Efficiency, Clarity, and Reliability-apply to the agency as a whole in its decision-making and to the individual conduct of NRC employees. This paper describes the application of the Principles in a real-life staff activity, a guidance document used in the NRC's low-level radioactive waste (LLW) program, the Concentration Averaging and Encapsulation Branch Technical Position (CA BTP). The staff's process to revise the document, as well as the final content of the document, were influenced by following the Principles. For example, consistent with the Openness Principle, the staff conducted a number of outreach activities and received many comments on three drafts of the document. Stakeholder comments affected the final staff positions in some cases. The revised CA BTP, once implemented, is expected to improve management and disposal of LLW in the United States. Its positions have an improved nexus to health and safety; are more performance-based than previously, thus providing licensees with options for how they achieve the required outcome of protecting an inadvertent human intruder into a disposal facility; and provide for disposal of more sealed radioactive sources, which are a potential threat to national security. (author)

  15. Setting the Renormalization Scale in QCD: The Principle of Maximum Conformality

    SciTech Connect (OSTI)

    Brodsky, Stanley J.; Di Giustino, Leonardo; /SLAC

    2011-08-19

    A key problem in making precise perturbative QCD predictions is the uncertainty in determining the renormalization scale {mu} of the running coupling {alpha}{sub s}({mu}{sup 2}): The purpose of the running coupling in any gauge theory is to sum all terms involving the {beta} function; in fact, when the renormalization scale is set properly, all non-conformal {beta} {ne} 0 terms in a perturbative expansion arising from renormalization are summed into the running coupling. The remaining terms in the perturbative series are then identical to that of a conformal theory; i.e., the corresponding theory with {beta} = 0. The resulting scale-fixed predictions using the 'principle of maximum conformality' (PMC) are independent of the choice of renormalization scheme - a key requirement of renormalization group invariance. The results avoid renormalon resummation and agree with QED scale-setting in the Abelian limit. The PMC is also the theoretical principle underlying the BLM procedure, commensurate scale relations between observables, and the scale-setting method used in lattice gauge theory. The number of active flavors nf in the QCD {beta} function is also correctly determined. We discuss several methods for determining the PMC/BLM scale for QCD processes. We show that a single global PMC scale, valid at leading order, can be derived from basic properties of the perturbative QCD cross section. The elimination of the renormalization scheme ambiguity using the PMC will not only increase the precision of QCD tests, but it will also increase the sensitivity of collider experiments to new physics beyond the Standard Model.

  16. First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene

    SciTech Connect (OSTI)

    Gu, Xiaokun; Yang, Ronggui

    2015-01-14

    There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic properties than graphene. However, its thermal transport properties have not been fully studied. In this paper, we apply the first-principles-based phonon Boltzmann transport equation to investigate the thermal conductivity of silicene as well as the phonon scattering mechanisms. Although both graphene and silicene are two-dimensional crystals with similar crystal structure, we find that phonon transport in silicene is quite different from that in graphene. The thermal conductivity of silicene shows a logarithmic increase with respect to the sample size due to the small scattering rates of acoustic in-plane phonon modes, while that of graphene is finite. Detailed analysis of phonon scattering channels shows that the linear dispersion of the acoustic out-of-plane (ZA) phonon modes, which is induced by the buckled structure, makes the long-wavelength longitudinal acoustic phonon modes in silicene not as efficiently scattered as that in graphene. Compared with graphene, where most of the heat is carried by the acoustic out-of-plane (ZA) phonon modes, the ZA phonon modes in silicene only have ?10% contribution to the total thermal conductivity, which can also be attributed to the buckled structure. This systematic comparison of phonon transport and thermal conductivity of silicene and graphene using the first-principle-based calculations shed some light on other two-dimensional materials, such as two-dimensional transition metal dichalcogenides.

  17. Magnetic Materials at finite Temperatures: thermodynamics and combined spin and molecular dynamics derived from first principles calculations

    SciTech Connect (OSTI)

    Eisenbach, Markus; Perera, Meewanage Dilina N; Landau, David P; Nicholson, Don M; Yin, Junqi; Brown, Greg

    2015-01-01

    We present a unified approach to describe the combined behavior of the atomic and magnetic degrees of freedom in magnetic materials. Using Monte Carlo simulations directly combined with first principles the Curie temperature can be obtained ab initio in good agreement with experimental values. The large scale constrained first principles calculations have been used to construct effective potentials for both the atomic and magnetic degrees of freedom that allow the unified study of influence of phonon-magnon coupling on the thermodynamics and dynamics of magnetic systems. The MC calculations predict the specific heat of iron in near perfect agreement with experimental results from 300K to above Tc and allow the identification of the importance of the magnon-phonon interaction at the phase-transition. Further Molecular Dynamics and Spin Dynamics calculations elucidate the dynamics of this coupling and open the potential for quantitative and predictive descriptions of dynamic structure factors in magnetic materials using first principles derived simulations.

  18. Why we don`t need quantum planetary dynamics, or on decoherence and the correspondence principle for chaotic systems

    SciTech Connect (OSTI)

    Zurek, W.H. [Los Alamos National Lab., NM (United States); Pas, J.P. [Los Alamos National Lab., NM (United States)]|[Ciudad Universitaria (Argentina). Dept. de Fisica

    1995-08-01

    Violation of correspondence principle may occur for very macroscopic byt isolated quantum systems on rather short timescales as illustrated by the case of Hyperion, the chaotically tumbling moon of Saturn, for which quantum and classical predictions are expected to diverge on a timescale of approximately 20 years. Motivated by Hyperion, we review salient features of ``quantum chaos`` and show that decoherence is the essential ingredient of the classical limit, as it enables one to solve the apparent paradox caused by the breakdown of the correspondence principle for classically chaotic systems.

  19. Proof of principle study of the use of a CMOS active pixel sensor for proton radiography

    SciTech Connect (OSTI)

    Seco, Joao; Depauw, Nicolas

    2011-02-15

    Purpose: Proof of principle study of the use of a CMOS active pixel sensor (APS) in producing proton radiographic images using the proton beam at the Massachusetts General Hospital (MGH). Methods: A CMOS APS, previously tested for use in s-ray radiation therapy applications, was used for proton beam radiographic imaging at the MGH. Two different setups were used as a proof of principle that CMOS can be used as proton imaging device: (i) a pen with two metal screws to assess spatial resolution of the CMOS and (ii) a phantom with lung tissue, bone tissue, and water to assess tissue contrast of the CMOS. The sensor was then traversed by a double scattered monoenergetic proton beam at 117 MeV, and the energy deposition inside the detector was recorded to assess its energy response. Conventional x-ray images with similar setup at voltages of 70 kVp and proton images using commercial Gafchromic EBT 2 and Kodak X-Omat V films were also taken for comparison purposes. Results: Images were successfully acquired and compared to x-ray kVp and proton EBT2/X-Omat film images. The spatial resolution of the CMOS detector image is subjectively comparable to the EBT2 and Kodak X-Omat V film images obtained at the same object-detector distance. X-rays have apparent higher spatial resolution than the CMOS. However, further studies with different commercial films using proton beam irradiation demonstrate that the distance of the detector to the object is important to the amount of proton scatter contributing to the proton image. Proton images obtained with films at different distances from the source indicate that proton scatter significantly affects the CMOS image quality. Conclusion: Proton radiographic images were successfully acquired at MGH using a CMOS active pixel sensor detector. The CMOS demonstrated spatial resolution subjectively comparable to films at the same object-detector distance. Further work will be done in order to establish the spatial and energy resolution of the CMOS detector for protons. The development and use of CMOS in proton radiography could allow in vivo proton range checks, patient setup QA, and real-time tumor tracking.

  20. First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results

    SciTech Connect (OSTI)

    Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Yamada, Satoru; Isobe, Hiroshi; Okumura, Mitsutaka

    2015-01-22

    First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level. In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.

  1. Idaho National Laboratory Testing of Advanced Technology Vehicles...

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

    1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon vss021francfort2011o.pdf More Documents & Publications...

  2. Idaho National Laboratory Testing of Advanced Technology Vehicles...

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

    2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon vss021francfort2012o.pdf More Documents &...

  3. Hydrogen and fluorine co-decorated silicene: A first principles study of piezoelectric properties

    SciTech Connect (OSTI)

    Noor-A-Alam, Mohammad; Kim, Hye Jung; Shin, Young-Han

    2015-06-14

    A low-buckled silicene monolayer being centrosymmetric like graphene, in contrast to a piezoelectric hexagonal boron nitride (h-BN), is not intrinsically piezoelectric. However, based on first principles calculations, we show that chemical co-decoration of hydrogen (H) and fluorine (F) on opposite sides of silicene (i.e., one side is decorated with H, while the other one is with F) breaks the centrosymmetry. Redistributing the charge density due to the electronegativity difference between the atoms, non-centrosymmetric co-decoration induces an out-of-plane dipolar polarization and concomitant piezoelectricity into non-piezoelectric silicene monolayer. Our piezoelectric coefficients are comparable with other known two-dimensional piezoelectric materials (e.g., hydrofluorinated graphene/h-BN) and some bulk semiconductors, such as wurtzite GaN and wurtzite BN. Moreover, because of silicene's lower elastic constants compared to graphene or h-BN, piezoelectric strain constants are found significantly larger than those of hydrofluorinated graphene/h-BN. We also predict that a wide range of band gaps with an average of 2.52?eV can be opened in a low-buckled gapless semi-metallic silicene monolayer by co-decoration of H and F atoms on the surface.

  4. First-principles study of graphene adsorbed on WS{sub 2} monolayer

    SciTech Connect (OSTI)

    Li, Sheng-Shi; Zhang, Chang-Wen

    2013-11-14

    We perform first-principles calculations to study the energetics and electronic properties of graphene adsorbed on WS{sub 2} surface (G/WS{sub 2}). We find that the graphene can be bound to WS{sub 2} monolayer with an interlayer spacing of about 3.9? with a binding energy of ?2132?meV per carbon atom dependent on graphene adsorption arrangement, suggesting a weak interaction between graphene and WS{sub 2}. The nearly linear band dispersion character of graphene can be preserved in G/WS{sub 2} system, with a sizable band gap, depending on graphene stacking patterns on WS{sub 2} and the distance between graphene and WS{sub 2} monolayer. More interestingly, when the interlayer spacing is larger than 3.0?, the energy-gap opening is mainly determined by the distortion of the isolated graphene peeled from WS{sub 2} surface, independent on the WS{sub 2} substrate. Further tight-binding model analysis demonstrates that the origin of semiconducting properties can be well understood by the variation of on-site energy of graphene induced by WS{sub 2} substrate.

  5. Proactive Management of Materials Degradation - A Review of Principles and Programs

    SciTech Connect (OSTI)

    Bond, Leonard J.; Doctor, Steven R.; Taylor, Theodore T.

    2008-08-28

    The U.S. Nuclear Regulatory Commission (NRC) has undertaken a program to lay the technical foundation for defining proactive actions so that future degradation of materials in light water reactors (LWRs) is limited and, thereby, does not diminish either the integrity of important LWR components or the safety of operating plants. This technical letter report was prepared by staff at Pacific Northwest National Laboratory in support of the NRC Proactive Management of Materials Degradation (PMMD) program and relies heavily on work that was completed by Dr. Joseph Muscara and documented in NUREG/CR-6923. This report concisely explains the basic principles of PMMD and its relationship to prognostics, provides a review of programs related to PMMD being conducted worldwide, and provides an assessment of the technical gaps in PMMD and prognostics that need to be addressed. This technical letter report is timely because the majority of the U.S. reactor fleet is applying for license renewal, and many plants are also applying for increases in power rating. Both of these changes could increase the likelihood of materials degradation and underline, therefore, the interest in proactive management in the future.

  6. First principles study of substituents in KTaO{sub 3}

    SciTech Connect (OSTI)

    LEUNG,KEVIN

    2000-05-17

    The structural properties, energetics, and dynamics of Ca{sup 2+} and Mn{sup 2+} substituents in KTaO{sub 3} are investigated from first principles. It is found that Ca substitutes for both K and Ta ions. Oxygen vacancies bind to isolated Ca ions residing at Ta-sites, causing off-center Ca displacement and forming large dipoles. There is also evidence that oppositely charged defects may cluster together. The calculations predict that the activation energy for dipole reorientation via oxygen vacancy hopping within the first neighbor shell of Ta-substituting Ca or Mn exceeds 2 eV. On the other hand, Mn{sup 2+} substituting at the K-site displaces off center along the (100) direction, also forming a dipole. This dipole can reorient via Mn hopping motion with an activation energy of {approximately} 0.18 eV, in reasonable agreement with experiments. The authors argue that, in general, metal ion hopping at the A-site, not oxygen vacancy hopping, is responsible for the small activation energies found in experiments.

  7. Developing Research Capabilities in Energy Biosciences: Design principles of photosynthetic biofuel production.

    SciTech Connect (OSTI)

    Donald D. Brown; David Savage

    2012-06-30

    The current fossil fuel-based energy infrastructure is not sustainable. Solar radiation is a plausible alternative, but realizing it as such will require significant technological advances in the ability to harvest light energy and convert it into suitable fuels. The biological system of photosynthesis can carry out these reactions, and in principle could be engineered using the tools of synthetic biology. One desirable implementation would be to rewire the reactions of a photosynthetic bacterium to direct the energy harvested from solar radiation into the synthesis of the biofuel H2. Proposed here is a series of experiments to lay the basic science groundwork for such an attempt. The goal is to elucidate the transcriptional network of photosynthesis using a novel driver-reporter screen, evolve more robust hydrogenases for improved catalysis, and to test the ability of the photosynthetic machinery to directly produce H2 in vivo. The results of these experiments will have broad implications for the understanding of photosynthesis, enzyme function, and the engineering of biological systems for sustainable energy production. The ultimate impact could be a fundamental transformation of the world's energy economy.

  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. A method of orbital analysis for large-scale first-principles simulations

    SciTech Connect (OSTI)

    Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke

    2014-06-28

    An efficient method of calculating the natural bond orbitals (NBOs) based on a truncation of the entire density matrix of a whole system is presented for large-scale density functional theory calculations. The method recovers an orbital picture for O(N) electronic structure methods which directly evaluate the density matrix without using Kohn-Sham orbitals, thus enabling quantitative analysis of chemical reactions in large-scale systems in the language of localized Lewis-type chemical bonds. With the density matrix calculated by either an exact diagonalization or O(N) method, the computational cost is O(1) for the calculation of NBOs associated with a local region where a chemical reaction takes place. As an illustration of the method, we demonstrate how an electronic structure in a local region of interest can be analyzed by NBOs in a large-scale first-principles molecular dynamics simulation for a liquid electrolyte bulk model (propylene carbonate + LiBF{sub 4})

  10. Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

    SciTech Connect (OSTI)

    Yan, Zeyu; Wang, Lang; Cheng, Julong; Huang, Libei; Zhu, Chao; Chen, Chi; Miao, Ling Jiang, Jianjun

    2014-11-07

    The geometric stability and hydrogen storage capacity of Li decorated oxidized ?-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29?eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attached Li density, a maximum hydrogen storage density 12.03?wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24?eV/H{sub 2}, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.

  11. Cryogenic systems for proof of the principle experiment of coherent electron cooling at RHIC

    SciTech Connect (OSTI)

    Huang, Yuenian; Belomestnykh, Sergey; Brutus, Jean Clifford; Lederle, Dewey; Orfin, Paul; Skaritka, John; Soria, Victor; Tallerico, Thomas; Than, Roberto

    2014-01-29

    The Coherent electron Cooling (CeC) Proof of Principle (PoP) experiment is proposed to be installed in the Relativistic Heavy Ion Collider (RHIC) to demonstrate proton and ion beam cooling with this new technique that may increase the beam luminosity in certain cases, by as much as tenfold. Within the scope of this project, a 112 MHz, 2MeV Superconducting Radio Frequency (SRF) electron gun and a 704 MHz 20MeV 5-cell SRF cavity will be installed at IP2 in the RHIC ring. The superconducting RF electron gun will be cooled in a liquid helium bath at 4.4 K. The 704 MHz 5-cell SRF cavity will be cooled in a super-fluid helium bath at 2.0 K. This paper discusses the cryogenic systems designed for both cavities. For the 112 MHz cavity cryogenic system, a condenser/boiler heat exchanger is used to isolate the cavity helium bath from pressure pulses and microphonics noise sources. For the 704 MHz 5-cell SRF cavity, a heat exchanger is also used to isolate the SRF cavity helium bath from noise sources in the sub-atmospheric pumping system operating at room temperature. Detailed designs, thermal analyses and discussions for both systems will be presented in this paper.

  12. Magnetic properties of transition metal doped AlN nanosheet: First-principle studies

    SciTech Connect (OSTI)

    Shi, Changmin; Qin, Hongwei Zhang, Yongjia; Hu, Jifan; Ju, Lin

    2014-02-07

    We carry out our first-principles calculations within density functional theory to study the 3d transition metal (TM) doped AlN nanosheets. The calculated results indicate that a stoichiometric AlN nanosheet is graphene-like structure and nonmagnetic. The TM impurities can induce magnetic moments, localized mainly on the 3d TM atoms and neighboring N atoms. Our calculated results of TM-doped nanosheet systems indicate a strong interaction between 3d orbit of TM atom and the 2p orbit of N atoms. In addition, the Mn- and Ni-doped AlN nanosheet with half-metal characters seems to be good candidates for spintronic applications. When substituting two Al atoms, the relative energies of the states between ferromagnetic and antiferromagnetic coupling are investigated sufficiently. The exchange coupling of Co- and Ni-doped AlN nanosheets exhibits a transformation with different distances of two TM atoms and that of Cr-, Mn-, and Fe-doped AlN nanosheets is not changed.

  13. First-principles study on negative thermal expansion of PbTiO{sub 3}

    SciTech Connect (OSTI)

    Wang, Fangfang; Chen, Jun; Xing, Xianran; Xie, Ying; Fu, Honggang

    2013-11-25

    It is well known that perovskite-type PbTiO{sub 3} behaves negative thermal expansion in a wide temperature range from room temperature to Curie temperature (763?K). The present study reports the first-principles study of the anisotropic thermal expansion of PbTiO{sub 3}, in the framework of the density-functional theory and the density-functional perturbation theory. The curve of temperature dependence of the unit cell volume is presented from 20 to 520?K through the calculation of the minimum of total free energy at each temperature point. The negative thermal expansion of PbTiO{sub 3} is calculated without empirical parameters. Furthermore, the distinctive thermodynamic act of PbTiO{sub 3} from expanding to contracting at tetragonal phase is reproduced. The ab-initio calculations reveal that this unique appearance depends on the phonon vibration. The dynamical contributions of various atoms are also calculated to account for the disparate role of Pb-O and Ti-O bond.

  14. First Principles Based Simulation of Reaction-Induced Phase Transition in Hydrogen Storage and Other Materials

    SciTech Connect (OSTI)

    Ge, Qingfeng

    2014-08-31

    This major part of this proposal is simulating hydrogen interactions in the complex metal hydrides. Over the period of DOE BES support, key achievements include (i) Predicted TiAl3Hx as a precursor state for forming TiAl3 through analyzing the Ti-doped NaAlH4 and demonstrated its catalytic role for hydrogen release; (ii) Explored the possibility of forming similar complex structures with other 3d transition metals in NaAlH4 as well as the impact of such complex structures on hydrogen release/uptake; (iii) Demonstrated the role of TiAl3 in hydriding process; (iv) Predicted a new phase of NaAlH4 that links to Na3AlH6 using first-principles metadynamics; (v) Examined support effect on hydrogen release from supported/encapsulated NaAlH4; and (vi) Expanded research scope beyond hydrogen storage. The success of our research is documented by the peer-reviewed publications.

  15. Sustainable development as an organizing principle for US foreign policy: Opportunities and enduring constraints

    SciTech Connect (OSTI)

    Munro, J.F.

    1995-07-01

    The disintegration of the Soviet Union has dramatically changed the international topography. Bipolar international relations have given way to a multipolar world wherein the United States is the only true superpower as gauged by both economic and military might. The decline of the Soviet Union has removed an important stabilizing force in international politics and a critical organizing principle for American Foreign Policy -- namely, the containment of international communism. The Soviet Union`s dismantlement has created opportunities for both cooperation and conflict. It means that increasingly cooperative relations between Russia and the United States have reduced the threat of nuclear war while intensifying regional political instability among present and former allies and former client states. Without the Soviet threat more resources are available to restore the nation`s transportation, communications, and industrial infrastructure, clean up the environment, and to develop technologies that promise to increase US economic competitiveness while minimizing environmental impacts. Internationally, there should be additional resources to promote international economic growth, to preserve natural environments, and to build democratic institutions in developing nations.

  16. Unifying Chemical and Physical Principles for Oxide Superconductivity Based on an Anionic Charge Order Model

    SciTech Connect (OSTI)

    Oesterreicher, H.

    2001-05-01

    Subperoxidic O{sub 2}{sup 3-} charge ordering presents a satisfying basis for a quantitative, conceptually realistic, and unifying understanding of cuprate superconductors. The activity of O{sup -} manifests itself in a variety of ways including a universal T{sub c} scaling with O{sup -} per total O, or more generally, in the subperoxide radical concentration. Also, a characteristic crystal chemistry of O{sup -} placement is indicated. As an example, trends to preferential O{sup -} occupation of the apical sites are correlated with c axis and T{sub c} decreases providing a new crystallographic interpretation of the overdoping question. Generally, subperoxides can be created on overoxidation or through various modes of self doping through lattice pressure-related factors. Accordingly, the role of peranion formation is seen as a most general chemical principle for ameliorating stacking mismatch through electronic liquefaction under internal stress . Cases are discussed (e.g., YBa{sub 2}Cu{sub 3}O{sub 6.5}) where the tension on cooling can result in stratified self-doping steps. A variety of experiments indicating charge order properties, such as stripes and slow charge propagation, are interpreted on the anionic model. Subperoxidic pair formation and charge ordering energetics are discussed. Concepts are further generalized for other cases (e.g., carbides or nitrides) of anionic metallicity and superconductivity. Common aspects are mobile, paired charge orders of radicals coupled through bond polarizations.

  17. Water confined in nanotubes and between graphene sheets: A first principle study

    SciTech Connect (OSTI)

    Cicero, G; Grossman, J C; Schwegler, E; Gygi, F; Galli, G

    2008-10-17

    Water confined at the nanoscale has been the focus of numerous experimental and theoretical investigations in recent years, y yet there is no consensus on such basic properties et as diffusion and the nature of hydrogen bonding (HB) under confinement. Unraveling these properties is important to understand fluid flow and transport at the nanoscale, and to shed light on the solvation of biomolecules. Here we report on a first principle, computational study focusing on water confined between prototypical non polar substrate, i.e. , single wall carbon nanotubes and graphene sheets, 1 to 2.5 nm apart. The results of our molecular dynamics simulations show the presence of a thin, interfacial liquid layer ({approx} 5 Angstroms) whose microscopic structure and thickness are independent of the distance between confining layers. The prop properties of the hydrogen bonded network are very similar to those of the bulk outside the interfacial region, even in the case of strong confinement , confinement. Our findings indicate that the perturbation induced by the presence of confining media is extremely local in liquid water, and we propose that many of the effects attributed to novel phases under confinement are determined by subtle electronic structure rearrangements occurring at the interface with the confining medium.

  18. Problem-free time-dependent variational principle for open quantum systems

    SciTech Connect (OSTI)

    Joubert-Doriol, Loc; Izmaylov, Artur F.

    2015-04-07

    Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix framework gives rise to methods that do not conserve the energy in the isolated system limit and the total system population for open systems where only energy exchange with environment is allowed. These problems arise when the system density is in a mixed state and is simulated using an incomplete basis. Thus, the basis set incompleteness, which is inevitable in practical calculations, creates artificial channels for energy and population dissipation. To overcome this unphysical behavior, we have introduced a constrained Lagrangian formulation of TDVP applied to a non-stochastic open system Schrdinger equation [L. Joubert-Doriol, I. G. Ryabinkin, and A. F. Izmaylov, J. Chem. Phys. 141, 234112 (2014)]. While our formulation can be applied to any variational ansatz for the system density matrix, derivation of working equations and numerical assessment is done within the variational multiconfiguration Gaussian approach for a two-dimensional linear vibronic coupling model system interacting with a harmonic bath.

  19. Principles and applications of measurement and uncertainty analysis in research and calibration

    SciTech Connect (OSTI)

    Wells, C.V.

    1992-11-01

    Interest in Measurement Uncertainty Analysis has grown in the past several years as it has spread to new fields of application, and research and development of uncertainty methodologies have continued. This paper discusses the subject from the perspectives of both research and calibration environments. It presents a history of the development and an overview of the principles of uncertainty analysis embodied in the United States National Standard, ANSI/ASME PTC 19.1-1985, Measurement Uncertainty. Examples are presented in which uncertainty analysis was utilized or is needed to gain further knowledge of a particular measurement process and to characterize final results. Measurement uncertainty analysis provides a quantitative estimate of the interval about a measured value or an experiment result within which the true value of that quantity is expected to lie. Years ago, Harry Ku of the United States National Bureau of Standards stated that The informational content of the statement of uncertainty determines, to a large extent, the worth of the calibrated value.'' Today, that statement is just as true about calibration or research results as it was in 1968. Why is that true What kind of information should we include in a statement of uncertainty accompanying a calibrated value How and where do we get the information to include in an uncertainty statement How should we interpret and use measurement uncertainty information This discussion will provide answers to these and other questions about uncertainty in research and in calibration. The methodology to be described has been developed by national and international groups over the past nearly thirty years, and individuals were publishing information even earlier. Yet the work is largely unknown in many science and engineering arenas. I will illustrate various aspects of uncertainty analysis with some examples drawn from the radiometry measurement and calibration discipline from research activities.

  20. Principles and applications of measurement and uncertainty analysis in research and calibration

    SciTech Connect (OSTI)

    Wells, C.V.

    1992-11-01

    Interest in Measurement Uncertainty Analysis has grown in the past several years as it has spread to new fields of application, and research and development of uncertainty methodologies have continued. This paper discusses the subject from the perspectives of both research and calibration environments. It presents a history of the development and an overview of the principles of uncertainty analysis embodied in the United States National Standard, ANSI/ASME PTC 19.1-1985, Measurement Uncertainty. Examples are presented in which uncertainty analysis was utilized or is needed to gain further knowledge of a particular measurement process and to characterize final results. Measurement uncertainty analysis provides a quantitative estimate of the interval about a measured value or an experiment result within which the true value of that quantity is expected to lie. Years ago, Harry Ku of the United States National Bureau of Standards stated that ``The informational content of the statement of uncertainty determines, to a large extent, the worth of the calibrated value.`` Today, that statement is just as true about calibration or research results as it was in 1968. Why is that true? What kind of information should we include in a statement of uncertainty accompanying a calibrated value? How and where do we get the information to include in an uncertainty statement? How should we interpret and use measurement uncertainty information? This discussion will provide answers to these and other questions about uncertainty in research and in calibration. The methodology to be described has been developed by national and international groups over the past nearly thirty years, and individuals were publishing information even earlier. Yet the work is largely unknown in many science and engineering arenas. I will illustrate various aspects of uncertainty analysis with some examples drawn from the radiometry measurement and calibration discipline from research activities.

  1. Probing violation of the Copernican principle via the integrated Sachs-Wolfe effect

    SciTech Connect (OSTI)

    Tomita, Kenji; Inoue, Kaiki Taro

    2009-05-15

    Recent observational data of supernovae point to {lambda}-dominated flat cosmological models. However, an alternative model in which we happen to live in an underdense region requires no dark energy or modification of gravity. This challenges the Copernican principle. We show that the integrated Sachs-Wolfe (ISW) effect is an excellent discriminator between anti-Copernican inhomogeneous models and the standard Copernican models. As a reference model, we consider an anti-Copernican inhomogeneous model that consists of two inner negatively curved underdense regions and an outer flat Einstein-de Sitter region. We assume that these regions are connected by two thin walls at redshifts z=0.067 and z=0.45. In the inner two regions, the first-order ISW effect is dominant and comparable to that in the concordant flat-{lambda} models. In the outer Einstein-de Sitter region, the first-order ISW effect vanishes but the second-order ISW effect plays a dominant role, while the first-order ISW effect is dominant in the flat-{lambda} models at moderate redshifts. This difference can discriminate the anti-Copernican models from the concordant flat-{lambda} model. At high redshifts, the second-order ISW effect is dominant both in our inhomogeneous model and in the concordant model. In the outer region, moreover, the ISW effect due to large-scale density perturbations with a present matter density contrast {epsilon}{sub m0}<<0.37 is negligible, while the effect due to small-scale density perturbations (such as clusters of galaxies, superclusters, and voids) with {epsilon}{sub m0}>>0.37 would generate anisotropies which are larger than those generated by the ISW effect in the concordant model.

  2. An Analysis Technique for Active Neutron Multiplicity Measurements Based on First Principles

    SciTech Connect (OSTI)

    Evans, Louise G; Goddard, Braden; Charlton, William S; Peerani, Paolo

    2012-08-13

    Passive neutron multiplicity counting is commonly used to quantify the total mass of plutonium in a sample, without prior knowledge of the sample geometry. However, passive neutron counting is less applicable to uranium measurements due to the low spontaneous fission rates of uranium. Active neutron multiplicity measurements are therefore used to determine the {sup 235}U mass in a sample. Unfortunately, there are still additional challenges to overcome for uranium measurements, such as the coupling of the active source and the uranium sample. Techniques, such as the coupling method, have been developed to help reduce the dependence of calibration curves for active measurements on uranium samples; although, they still require similar geometry known standards. An advanced active neutron multiplicity measurement method is being developed by Texas A&M University, in collaboration with Los Alamos National Laboratory (LANL) in an attempt to overcome the calibration curve requirements. This method can be used to quantify the {sup 235}U mass in a sample containing uranium without using calibration curves. Furthermore, this method is based on existing detectors and nondestructive assay (NDA) systems, such as the LANL Epithermal Neutron Multiplicity Counter (ENMC). This method uses an inexpensive boron carbide liner to shield the uranium sample from thermal and epithermal neutrons while allowing fast neutrons to reach the sample. Due to the relatively low and constant fission and absorption energy dependent cross-sections at high neutron energies for uranium isotopes, fast neutrons can penetrate the sample without significant attenuation. Fast neutron interrogation therefore creates a homogeneous fission rate in the sample, allowing for first principle methods to be used to determine the {sup 235}U mass in the sample. This paper discusses the measurement method concept and development, including measurements and simulations performed to date, as well as the potential limitations.

  3. The 'virtual density' principle of neutronics: Toward rapid computation of reactivity effects in practical core distortion scenarios

    SciTech Connect (OSTI)

    Reed, M.; Smith, K.; Forget, B.

    2013-07-01

    Fast reactor core reactivities are sensitive to geometric distortions arising from three distinct phenomena: (1) irradiation swelling of fuel throughout core lifetime, (2) thermal expansion of fuel during transients, and (3) mechanical oscillations during seismic events. Performing comprehensive reactivity analysis of these distortions requires methods for rapidly computing a multitude of minute reactivity changes. Thus, we introduce the 'virtual density' principle of neutronics as a new perturbation technique to achieve this rapid computation. This new method obviates many of the most challenging aspects of conventional geometric perturbation theory. Essentially, this 'virtual density' principle converts geometric perturbations into equivalent material density perturbations (either isotropic or anisotropic), which are highly accurate and comparatively simple to evaluate. While traditional boundary perturbation theory employs surface integrals, the 'virtual density' principle employs equivalent volume integrals. We introduce and validate this method in three subsequent stages: (1) isotropic 'virtual density', (2) anisotropic 'virtual density' for whole cores, and (3) anisotropic 'virtual density' for interior zones within cores. We numerically demonstrate its accuracy for 2-D core flowering scenarios. (authors)

  4. Application of the Principle of Maximum Conformality to Top-Pair Production

    SciTech Connect (OSTI)

    Brodsky, Stanley J.; Wu, Xing-Gang; /SLAC /Chongqing U.

    2013-05-13

    A major contribution to the uncertainty of finite-order perturbative QCD predictions is the perceived ambiguity in setting the renormalization scale {mu}{sub r}. For example, by using the conventional way of setting {mu}{sub r} {element_of} [m{sub t}/2, 2m{sub t}], one obtains the total t{bar t} production cross-section {sigma}{sub t{bar t}} with the uncertainty {Delta}{sigma}{sub t{bar t}}/{sigma}{sub t{bar t}} {approx} (+3%/-4%) at the Tevatron and LHC even for the present NNLO level. The Principle of Maximum Conformality (PMC) eliminates the renormalization scale ambiguity in precision tests of Abelian QED and non-Abelian QCD theories. By using the PMC, all nonconformal {l_brace}{beta}{sub i}{r_brace}-terms in the perturbative expansion series are summed into the running coupling constant, and the resulting scale-fixed predictions are independent of the renormalization scheme. The correct scale-displacement between the arguments of different renormalization schemes is automatically set, and the number of active flavors n{sub f} in the {l_brace}{beta}{sub i}{r_brace}-function is correctly determined. The PMC is consistent with the renormalization group property that a physical result is independent of the renormalization scheme and the choice of the initial renormalization scale {mu}{sub r}{sup init}. The PMC scale {mu}{sub r}{sup PMC} is unambiguous at finite order. Any residual dependence on {mu}{sub r}{sup init} for a finite-order calculation will be highly suppressed since the unknown higher-order {l_brace}{beta}{sub i}{r_brace}-terms will be absorbed into the PMC scales higher-order perturbative terms. We find that such renormalization group invariance can be satisfied to high accuracy for {sigma}{sub t{bar t}} at the NNLO level. In this paper we apply PMC scale-setting to predict the t{bar t} cross-section {sigma}{sub t{bar t}} at the Tevatron and LHC colliders. It is found that {sigma}{sub t{bar t}} remains almost unchanged by varying {mu}{sub r}{sup init} within the region of [m{sub t}/4, 4m{sub t}]. The convergence of the expansion series is greatly improved. For the (q{bar q})-channel, which is dominant at the Tevatron, its NLO PMC scale is much smaller than the top-quark mass in the small x-region, and thus its NLO cross-section is increased by about a factor of two. In the case of the (gg)-channel, which is dominant at the LHC, its NLO PMC scale slightly increases with the subprocess collision energy {radical}s, but it is still smaller than m{sub t} for {radical} {approx}< 1 TeV, and the resulting NLO cross-section is increased by {approx}20%. As a result, a larger {sigma}{sub t{bar t}} is obtained in comparison to the conventional scale-setting method, which agrees well with the present Tevatron and LHC data. More explicitly, by setting m{sub t} = 172.9 {+-} 1.1 GeV, we predict {sigma}{sub Tevatron, 1.96 TeV} = 7.626{sub -0.257}{sup +0.265} pb, {sigma}{sub LHC, 7 TeV} = 171.8{sub -5.6}{sup +5.8} pb and {sigma}{sub LHC, 14 TeV} = 941.3{sub -26.5}{sup +28.4} pb.

  5. U.S. Department of Energy FreedomCAR & Vehicle Technologies Program Advanced Vehicle Testing Activity, Hydrogen/CNG Blended Fuels Performance Testing in a Ford F-150

    SciTech Connect (OSTI)

    James E. Francfort

    2003-11-01

    Federal regulation requires energy companies and government entities to utilize alternative fuels in their vehicle fleets. To meet this need, several automobile manufacturers are producing compressed natural gas (CNG)-fueled vehicles. In addition, several converters are modifying gasoline-fueled vehicles to operate on both gasoline and CNG (Bifuel). Because of the availability of CNG vehicles, many energy company and government fleets have adopted CNG as their principle alternative fuel for transportation. Meanwhile, recent research has shown that blending hydrogen with CNG (HCNG) can reduce emissions from CNG vehicles. However, blending hydrogen with CNG (and performing no other vehicle modifications) reduces engine power output, due to the lower volumetric energy density of hydrogen in relation to CNG. Arizona Public Service (APS) and the U.S. Department of Energy’s Advanced Vehicle Testing Activity (DOE AVTA) identified the need to determine the magnitude of these effects and their impact on the viability of using HCNG in existing CNG vehicles. To quantify the effects of using various blended fuels, a work plan was designed to test the acceleration, range, and exhaust emissions of a Ford F-150 pickup truck operating on 100% CNG and blends of 15 and 30% HCNG. This report presents the results of this testing conducted during May and June 2003 by Electric Transportation Applications (Task 4.10, DOE AVTA Cooperative Agreement DEFC36- 00ID-13859).

  6. Phase Stability for the Pd-Si System. First-Principles, Experiments, and Solution-Based Modeling

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

    Zhou, S. H.; Huo, Y.; Napolitano, Ralph E.

    2015-11-05

    Relative stabilities of the compounds in the binary Pd-Si system were assessed using first-principles calculations and experimental methods. Calculations of lattice parameters and enthalpy of formation indicate that Pd5Si-μ, Pd9Si2-α, Pd3 Si-β, Pd2 Si-γ, and PdSi-δ are the stable phases at 0 K (-273 °C). X-ray diffraction analyses (XRD) and electron probe microanalysis (EPMA) of the as-solidified and heat-treated samples support the computational findings, except that the PdSi-δ phase was not observed at low temperature. Considering both experimental data and first-principles results, the compounds Pd 5 Si-μ, Pd9 Si2-α, Pd3Si-β, and Pd2Si-γ are treated as stable phases down to 0more » K (-273 °C), while the PdSi-δ is treated as being stable over a limited range, exhibiting a lower bound. Using these findings, a comprehensive solution-based thermodynamic model is formulated for the Pd-Si system, permitting phase diagram calculation. Moreover, the liquid phase is described using a three-species association model and other phases are treated as solid solutions, where a random substitutional model is adopted for Pd-fcc and Si-dia, and a two-sublattice model is employed for Pd5Si-μ, Pd9Si2-α, Pd3Si-β, Pd2Si-γ, and PdSi-δ. Model parameters are fitted using available experimental data and first-principles data, and the resulting phase diagram is reported over the full range of compositions.« less

  7. Vehicle Technologies Office Merit Review 2015: First Principles Modeling of SEI Formation on Bare and Surface/Additive Modified Silicon Anodes

    Broader source: Energy.gov [DOE]

    Presentation given by Texas A&M at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about first principles modeling of...

  8. Vehicle Technologies Office Merit Review 2014: First Principles Modeling of SEI Formation on Bare and Surface/Additive Modified Silicon Anodes

    Broader source: Energy.gov [DOE]

    Presentation given by Texas A&M University at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about first principles...

  9. Investigation of structural stability and elastic properties of Zrh and Zrh{sub 2}: A first principles study

    SciTech Connect (OSTI)

    Kanagaprabha, S.; Rajeswarapalanichamy, R. Sudhapriyanga, G. Murugan, A. Santhosh, M.; Iyakutti, K.

    2014-04-24

    The electronic, structural and mechanical properties of ZrH and ZrH{sub 2} are investigated by means of first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. Among the six crystallographic structures considered for ZrH, ZB phase is found to be the most stable phase, whereas ZrH{sub 2} is energetically stable in tetragonal structure at ambient condition. A structural phase transition from ZB?NaCl at a pressure 10 GPa is predicted for ZrH.

  10. First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface

    SciTech Connect (OSTI)

    Padama, Allan Abraham B. [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Kasai, Hideaki, E-mail: kasai@dyn.ap.eng.osaka-u.ac.jp [Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan); Center for Atomic and Molecular Technologies, Osaka University, Suita, Osaka 565-0871 (Japan)

    2014-06-28

    The pathway of H diffusion that will induce the migration of Pd atom is investigated by employing first principles calculations based on density functional theory to explain the origin of missing-row reconstruction of Pd(110).The calculated activation barrier and the H-induced reconstruction energy reveal that the long bridge-to-tetrahedral configuration is the energetically favored process for the initial stage of reconstruction phenomenon. While the H diffusion triggers the migration of Pd atom, it is the latter process that significantly contributes to the activated missing-row reconstruction of Pd(110). Nonetheless, the strong interaction between the diffusing H and the Pd atoms dictates the occurrence of reconstructed surface.

  11. First-principles study on the effect of alloying elements on the elastic deformation response in ?-titanium alloys

    SciTech Connect (OSTI)

    Gouda, Mohammed K. Gepreel, Mohamed A. H.; Nakamura, Koichi

    2015-06-07

    Theoretical deformation response of hypothetical ?-titanium alloys was investigated using first-principles calculation technique under periodic boundary conditions. Simulation was carried out on hypothetical 54-atom supercell of TiX (X?=?Cr, Mn, Fe, Zr, Nb, Mo, Al, and Sn) binary alloys. The results showed that the strength of Ti increases by alloying, except for Cr. The most effective alloying elements are Nb, Zr, and Mo in the current simulation. The mechanism of bond breaking was revealed by studying the local structure around the alloying element atom with respect to volume change. Moreover, the effect of alloying elements on bulk modulus and admissible strain was investigated. It was found that Zr, Nb, and Mo have a significant effect to enhance the admissible strain of Ti without change in bulk modulus.

  12. Impact of sub-cell internal luminescence yields on energy conversion efficiencies of tandem solar cells: A design principle

    SciTech Connect (OSTI)

    Zhu, Lin Kim, Changsu; Yoshita, Masahiro; Chen, Shaoqiang; Sato, Shintaroh; Mochizuki, Toshimitsu; Akiyama, Hidefumi; Kanemitsu, Yoshihiko

    2014-01-20

    To develop a realistic design principle, we calculated the maximum conversion efficiency ?{sub sc} and optimized sub-cell band-gap energies E{sub g} in double-junction tandem solar cells via a detailed-balance theory, paying particular attention to their dependence on internal luminescence quantum yields y{sub int} of the top and bottom sub-cell materials. A strong drop in the maximum ?{sub sc} occurs when y{sub int} slightly drops from 1 to 0.9, where the drop in y{sub int} of the bottom cell causes a stronger effect than that of the top cell. For low values of y{sub int}, the maximum ?{sub sc} has a simple logarithmic dependence on the geometric mean of the two sub-cells'y{sub int}.

  13. First-principles study of quantum confinement and surface effects on the electronic properties of InAs nanowires

    SciTech Connect (OSTI)

    Ning, Feng; Tang, Li-Ming Zhang, Yong; Chen, Ke-Qiu

    2013-12-14

    We have used first principles methods to systematically investigate the quantum confinement effect on the electronic properties of zinc-blende (ZB) and wurtzite (WZ) InAs nanowires (NWs) with different orientations and diameters, and compared their electronic properties before and after pseudo-hydrogen passivation. The results show that the calculated carrier effective masses are dependent on the NW diameter, except for [110] ZB NWs, and the hole effective masses of [111] ZB NWs are larger than the electron effective masses when the NW diameter is ?26?. The band alignments of [111] ZB and [0001] WZ NWs reveal that the effect of quantum confinement on the conduction bands is greater than on the valence bands, and the position of the valence band maximum level changes little with increasing NW diameter. The pseudo-hydrogen passivated NWs have larger band gaps than the corresponding unpassivated NWs. The carrier effective masses and mobilities can be adjusted by passivating the surface dangling bonds.

  14. Scale Setting Using the Extended Renormalization Group and the Principle of Maximal Conformality: the QCD Coupling at Four Loops

    SciTech Connect (OSTI)

    Brodsky, Stanley J.; Wu, Xing-Gang; /SLAC /Chongqing U.

    2012-02-16

    A key problem in making precise perturbative QCD predictions is to set the proper renormalization scale of the running coupling. The extended renormalization group equations, which express the invariance of physical observables under both the renormalization scale- and scheme-parameter transformations, provide a convenient way for estimating the scale- and scheme-dependence of the physical process. In this paper, we present a solution for the scale-equation of the extended renormalization group equations at the four-loop level. Using the principle of maximum conformality (PMC)/Brodsky-Lepage-Mackenzie (BLM) scale-setting method, all non-conformal {beta}{sub i} terms in the perturbative expansion series can be summed into the running coupling, and the resulting scale-fixed predictions are independent of the renormalization scheme. Different schemes lead to different effective PMC/BLM scales, but the final results are scheme independent. Conversely, from the requirement of scheme independence, one not only can obtain scheme-independent commensurate scale relations among different observables, but also determine the scale displacements among the PMC/BLM scales which are derived under different schemes. In principle, the PMC/BLM scales can be fixed order-by-order, and as a useful reference, we present a systematic and scheme-independent procedure for setting PMC/BLM scales up to NNLO. An explicit application for determining the scale setting of R{sub e{sup +}e{sup -}}(Q) up to four loops is presented. By using the world average {alpha}{sub s}{sup {ovr MS}}(MZ) = 0.1184 {+-} 0.0007, we obtain the asymptotic scale for the 't Hooft associated with the {ovr MS} scheme, {Lambda}{sub {ovr MS}}{sup 'tH} = 245{sub -10}{sup +9} MeV, and the asymptotic scale for the conventional {ovr MS} scheme, {Lambda}{sub {ovr MS}} = 213{sub -8}{sup +19} MeV.

  15. INVESTIGATING THE MINIMUM ENERGY PRINCIPLE IN SEARCHES FOR NEW MOLECULAR SPECIESTHE CASE OF H{sub 2}C{sub 3}O ISOMERS

    SciTech Connect (OSTI)

    Loomis, Ryan A.; McGuire, Brett A.; Remijan, Anthony J.; Shingledecker, Christopher; Johnson, Chelen H.; Blair, Samantha; Robertson, Amy

    2015-01-20

    Recently, Lattelais et al. have interpreted aggregated observations of molecular isomers to suggest that there exists a ''minimum energy principle'', such that molecular formation will favor more stable molecular isomers for thermodynamic reasons. To test the predictive power of this principle, we have fully characterized the spectra of the three isomers of C{sub 3}H{sub 2}O toward the well-known molecular region SgrB2(N). Evidence for the detection of the isomers cyclopropenone (c-C{sub 3}H{sub 2}O) and propynal (HCCCHO) is presented, along with evidence for the non-detection of the lowest zero-point energy isomer, propadienone (CH{sub 2}CCO). We interpret these observations as evidence that chemical formation pathways, which may be under kinetic control, have a more pronounced effect on final isomer abundances than thermodynamic effects such as the minimum energy principle.

  16. Inspector General

    Office of Environmental Management (EM)

    Principle

  17. Vehicle Technologies Office: 2010 Vehicle and Systems Simulation...

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

    vehicle evaluation, codes and standards development, and heavy vehicle systems optimization. PDF icon 2010vsstreport.pdf More Documents & Publications AVTA PHEV...

  18. Emissions and Fuel Consumption Test Results from a Plug-In Hybrid...

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

    More Documents & Publications AVTA: Plug-In Hybrid Electric School Buses Medium and Heavy Duty Vehicle and Engine Testing Medium- and Heavy-Duty Electric Drive Vehicle Simulation ...

  19. Advanced Battery Manufacturing Facilities and Equipment Program...

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

    and Equipment Program Advanced Battery Manufacturing Facilities and Equipment Program AVTA: 2010 Honda Civic HEV with Experimental Ultra Lead Acid Battery Testing Results

  20. 2015 Annual Merit Review, Vehicle Technologies Office

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

    and Materials ATF Automatic transmission fluid ATR Attenuated Total Reflectance Au Gold AVFL Advanced VehicleFuelLubricants AVTA Advanced Vehicle Testing Activity AVTE ...

  1. FedEx Gasoline Hybrid Electric Delivery Truck Evaluation: 6-Month...

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

    collected and analyzed. iv Acronyms and Abbreviations AC Air conditioning AQMD Air Quality Management District ATA American Trucking Association AVTA Advanced Vehicle Testing...

  2. First-principles study on the interaction of nitrogen atom with ?uranium: From surface adsorption to bulk diffusion

    SciTech Connect (OSTI)

    Su, Qiulei; Deng, Huiqiu E-mail: hqdeng@gmail.com; Xiao, Shifang; Li, Xiaofan; Hu, Wangyu; Ao, Bingyun; Chen, Piheng

    2014-04-28

    Experimental studies of nitriding on uranium surfaces show that the modified layers provide considerable protection against air corrosion. The bimodal distribution of nitrogen is affected by both its implantation and diffusion, and the diffusion of nitrogen during implantation is also governed by vacancy trapping. In the present paper, nitrogen adsorption, absorption, diffusion, and vacancy trapping on the surface of and in the bulk of ?uranium are studied with a first-principles density functional theory approach and the climbing image nudged elastic band method. The calculated results indicate that, regardless of the nitrogen coverage, a nitrogen atom prefers to reside at the hollow1 site and octahedral (Oct) site on and below the surface, respectively. The lowest energy barriers for on-surface and penetration diffusion occur at a coverage of 1/2 monolayer. A nitrogen atom prefers to occupy the Oct site in bulk ?uranium. High energy barriers are observed during the diffusion between neighboring Oct sites. A vacancy can capture its nearby interstitial nitrogen atom with a low energy barrier, providing a significant attractive nitrogen-vacancy interaction at the trapping center site. This study provides a reference for understanding the nitriding process on uranium surfaces.

  3. First-principles study of the Pd–Si system and Pd(001)/SiC(001) hetero-structure

    SciTech Connect (OSTI)

    Turchi, P.E.A.; Ivashchenko, V.I.

    2014-11-01

    First-principles molecular dynamics simulations of the Pd(001)/3C–SiC(001) nano-layered structure were carried out at different temperatures ranging from 300 to 2100 K. Various PdSi (Pnma, Fm3m, P6m2, Pm3m), Pd2Si (P6⁻2m, P63/mmc, P3m1, P3⁻1m) and Pd3Si (Pnma, P6322, Pm3m, I4/mmm) structures under pressure were studied to identify the structure of the Pd/Si and Pd/C interfaces in the Pd/SiC systems at high temperatures. It was found that a large atomic mixing at the Pd/Si interface occurred at 1500–1800 K, whereas the Pd/C interface remained sharp even at the highest temperature of 2100 K. At the Pd/C interface, voids and a graphite-like clustering were detected. Palladium and silicon atoms interact at the Pd/Si interface to mostly form C22-Pd2Si and D011-Pd3Si fragments, in agreement with experiment.

  4. Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations

    SciTech Connect (OSTI)

    Lan, Tian [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Li, Chen [ORNL] [ORNL; Niedziela, Jennifer L [ORNL] [ORNL; Smith, Hillary [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Abernathy, Douglas L [ORNL] [ORNL; Rossman, George [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Fultz, B. [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena

    2014-01-01

    Inelastic neutron scattering measurements on silver oxide (Ag2O) with the cuprite structure were performed at temperatures from 40 to 400 K, and Fourier transform far-infrared spectra were measured from 100 to 300 K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

  5. First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O? solid solutions

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

    Qi, Tingting; Curnan, Matthew T.; Kim, Seungchul; Bennett, Joseph W.; Grinberg, Ilya; Rappe, Andrew M.

    2011-12-15

    Oxygen vacancies in perovskite oxide solid solutions are fundamentally interesting and technologically important. However, experimental characterization of the vacancy locations and their impact on electronic structure is challenging. We have carried out first-principles calculations on two Zr-modified solid solutions, Pb(Zn1/3Nb2/3)O? and Pb(Mg1/3Nb2/3)O?, in which vacancies are present. We find that the vacancies are more likely to reside between low-valent cation-cation pairs than high-valent cation-cation pairs. Based on the analysis of our results, we formulate guidelines that can be used to predict the location of oxygen vacancies in perovskite solid solutions. Our results show that vacancies can have a significant impactmoreon both the conduction and valence band energies, in some cases lowering the band gap by ?0.5 eV. The effects of vacancies on the electronic band structure can be understood within the framework of crystal field theory.less

  6. A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-01-01

    Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix, based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.

  7. Recommendations for mass spectrometry data quality metrics for open access data(corollary to the Amsterdam principles)

    SciTech Connect (OSTI)

    Kingsinger, Christopher R.; Apffel, James; Baker, Mark S.; Bian, Xiaopeng; Borchers, Christoph H.; Bradshaw, Ralph A.; Brusniak, Mi-Youn; Chan, Daniel W.; Deutsch, Eric W.; Domon, Bruno; Gorman, Jeff; Grimm, Rudolf; Hancock, William S.; Hermjakob, Henning; Horn, David; Hunter, Christie; Kolar, Patrik; Kraus, Hans-Joachim; Langen, Hanno; Linding, Rune; Moritz, Robert L.; Omenn, Gilbert S.; Orlando, Ron; Pandey, Akhilesh; Ping, Peipei; Rahbar, Amir; Rivers, Robert; Seymour, Sean L.; Simpson, Richard J.; Slotta, Douglas; Smith, Richard D.; Stein, Stephen E.; Tabb, David L.; Tagle, Danilo; Yates, John R.; Rodriguez, Henry

    2011-12-01

    Policies supporting the rapid and open sharing of proteomic data are being implemented by the leading journals in the field. The proteomics community is taking steps to ensure that data are made publicly accessible and are of high quality, a challenging task that requires the development and deployment of methods for measuring and documenting data quality metrics. On September 18, 2010, the U.S. National Cancer Institute (NCI) convened the 'International Workshop on Proteomic Data Quality Metrics' in Sydney, Australia, to identify and address issues facing the development and use of such methods for open access proteomics data. The stakeholders at the workshop enumerated the key principles underlying a framework for data quality assessment in mass spectrometry data that will meet the needs of the search community, journals, funding agencies, and data repositories. Attendees discussed and agreed upon two primary needs for the wide use of quality metrics: (i)an evolving list of comprehensive quality metrics and (ii)standards accompanied by software analytics. Attendees stressed the importance of increased education and training programs to promote reliable protocols in proteomics. This workshop report explores the historic precedents, key discussions, and necessary next steps to enhance the quality of open access data. By agreement, this article is published simultaneously in Proteomics, Proteomics Clinical Applications, Journal of Proteome Research, and Molecular and Cellular Proteomics, as a public service to the research community.The peer review process was a coordinated effort conducted by a panel of referees selected by the journals.

  8. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for the United States Forest Service: Caribou-Targhee National Forest

    SciTech Connect (OSTI)

    Stephen Schey; Jim Francfort; Ian Nienhueser

    2014-06-01

    Battelle Energy Alliance, LLC, managing and operating contractor for the U.S. Department of Energys Idaho National Laboratory, is the lead laboratory for U.S. Department of Energy Advanced Vehicle Testing. Battelle Energy Alliance, LLC contracted with Intertek Testing Services, North America (ITSNA) to collect and evaluate data on federal fleet operations as part of the Advanced Vehicle Testing Activitys Federal Fleet Vehicle Data Logging and Characterization study. The Advanced Vehicle Testing Activity study seeks to collect and evaluate data to validate the utilization of advanced electric drive vehicle transportation. This report focuses on the Caribou-Targhee National Forest (CTNF) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of plug-in electric vehicles (PEVs) into the agencies fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle (BEV) or plug-in hybrid electric vehicle (PHEV) (collectively plug-in electric vehicles, or PEVs) can fulfill the mission requirements. ITSNA acknowledges the support of Idaho National Laboratory and CTNF for participation in the study. ITSNA is pleased to provide this report and is encouraged by enthusiasm and support from the Forest Service and CTNF personnel.

  9. AVTA Federal Fleet PEV Readiness Data Logging and Characterization Study for Department of Veterans Affairs. James J. Peters VA Medical Center, Bronx, NY

    SciTech Connect (OSTI)

    Schey, Stephen; Francfort, Jim

    2014-10-01

    This report focuses on the Department of Veterans Affairs, James J. Peters VA Medical Center (VA - Bronx) fleet to identify daily operational characteristics of select vehicles and report findings on vehicle and mission characterizations to support the successful introduction of PEVs into the agencies fleets. Individual observations of these selected vehicles provide the basis for recommendations related to electric vehicle adoption and whether a battery electric vehicle or plug-in hybrid electric vehicle (collectively referred to as PEVs) can fulfill the mission requirements.

  10. GENERAL PRINCIPLES OF AGREEMENT

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

    improvements will reduce potable water losses, minimize reportable spills and enhance water conservation efforts at LANL. 8. In addition to waiving any and all present and...

  11. Agreement in Principle (AIP)

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

    to and considered by the negotiators. Milestone M-45-00C requires the initiation of negotiation of SST waste retrieval and closure activities and associated schedules (for the...

  12. Leadership Institutional Change Principle

    Broader source: Energy.gov [DOE]

    For changing behavior among employees, leaders in Federal agencies should visibly communicate their own commitments to sustainability in the workplace. Such visible leadership will help achieve sustainability goals in the short term and continue to provide motivation for long-term benefits.

  13. Infrastructure Institutional Change Principle

    Broader source: Energy.gov [DOE]

    Research shows that changes in infrastructure prompt changes in behavior (for better or worse). Federal agencies can modify their infrastructure to promote sustainability-oriented behavior change, ideally in ways that make new behaviors easier and more desirable to follow than existing patterns of behavior.

  14. Principle: Building Science Academy

    Broader source: Energy.gov [DOE]

    Presents tips on how programs can increase their energy efficiency upgrade sales by focusing on the relationship between the home performance contractor and the homeowner.

  15. Commitment Institutional Change Principle

    Broader source: Energy.gov [DOE]

    Commitment can be a crucial element that helps federal agencies inject and emphasize sustainability in their organizational culture. Institutions and people change when they have made definite commitments to change, especially when those commitments relate to future conditions. Research shows that explicit commitments improve the rate at which people adopt energy-efficient behaviors.

  16. Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations

    SciTech Connect (OSTI)

    Fakhim Lamrani, A.; Belaiche, M.; Benyoussef, A.; and others

    2014-01-07

    The electronic and magnetic properties of double-impurities-doped SnO{sub 2} (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed for double impurities (M1 and M2) from M1 = Cr, and M2 = Mn, and Re. The origins of ferromagnetism are shown to be different in the two cases. For Sn{sub 1-2x}Cr{sub x}Mn{sub x}O2, the hybridization between Cr-3d and O-2p results in Cr becoming ferromagnetic with a magnetic moment of about 5.0 μ{sub B} per supercell. The Cr-and Mn-doped SnO{sub 2} system exhibits half-metallic ferromagnetism. The strong ferromagnetic couplings between local magnetic moments can be attributed to p-d hybridization. In contrast, in (Cr, Re) codoped TiO{sub 2}, the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Re, which would lead to the ferromagnetic through the double-exchange mechanism in transition metal oxides. Since there are two possible couplings between the impurities, we studied both configurations (ferromagnetic and antiferromagnetic (AF)) for double-impurities-doped SnO{sub 2}. Our calculations show that a ferromagnetic alignment of the spins is energetically always more stable than simple AF arrangements, which makes these materials possible candidates for spin injection in spintronic devices.

  17. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

    SciTech Connect (OSTI)

    Han, Yong; Evans, James W.

    2015-10-27

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moir-cell superstructure due to lattice mismatch. Within a moir cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).

  18. Structural, thermodynamic and optical properties of MgF{sub 2} studied from first-principles theory

    SciTech Connect (OSTI)

    Ramesh Babu, K.; Bheema Lingam, Ch.; Auluck, S.; Tewari, Surya P.; Vaitheeswaran, G.

    2011-02-15

    A detailed theoretical study of structural, electronic, elastic, thermodynamic and optical properties of rutile type MgF{sub 2} has been carried out by means of first-principles Density Functional Theory (DFT) calculations using plane wave pseudo-potentials within the local density approximation and generalized-gradient approximation for the exchange and correlation functionals. The calculated ground state properties and elastic constants agree quite well with experimental values. From the calculated elastic constants we conclude that MgF{sub 2} is relatively hard when compared to other alkaline-earth fluorides and ductile in nature. The thermodynamic properties such as heat capacity, entropy, free energy, phonon density of states and Debye temperatures are calculated at various temperatures from the lattice dynamical data obtained through the quasi-harmonic Debye model. From free energy and entropy it is found that the system is thermodynamically stable up to 1200 K. The imaginary part of the calculated dielectric function {epsilon}{sub 2}({omega}) could reproduce the six prominent peaks which are observed in experiment. From the calculated {epsilon}({omega}), other optical properties such as refractive index, reflectivity and electron energy-loss spectrum are obtained up to the photon energy range of 30 eV. -- Graphical abstract: The calculated imaginary part {epsilon}{sub 2}({omega}) of the complex dielectric function {epsilon}({omega}) of MgF{sub 2} as a function of photon energy is shown. The calculated {epsilon}{sub 2}({omega}) could reproduce the major peaks observed in experiment. All the peaks observed are corresponds to interband transitions from 'p' states of Fluorine in valence band to the 's' states of Mg in conduction band. Display Omitted Research highlights: > Structural and bonding properties. > Optical properties. > Single and polycrystalline elastic properties. > Thermodynamic properties.

  19. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

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

    Han, Yong; Evans, James W.

    2015-10-27

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom inmore » the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).« less

  20. High-speed tapping-mode atomic force microscopy using a Q-controlled regular cantilever acting as the actuator: Proof-of-principle experiments

    SciTech Connect (OSTI)

    Balantekin, M.; Sat?r, S.; Torello, D.; De?ertekin, F. L.

    2014-12-15

    We present the proof-of-principle experiments of a high-speed actuation method to be used in tapping-mode atomic force microscopes (AFM). In this method, we do not employ a piezotube actuator to move the tip or the sample as in conventional AFM systems, but, we utilize a Q-controlled eigenmode of a cantilever to perform the fast actuation. We show that the actuation speed can be increased even with a regular cantilever.

  1. B R O O K H A V E N L E C T U R E SERIES Symmetry Principles in Physics

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

    956 (T-397) 1 / > (J > 1 B R O O K H A V E N L E C T U R E SERIES Symmetry Principles in Physics C.N. Y A N G Institute for Advanced Study, Princeton ^^rt^"" Number 50 October 1 3, 1965 BROOKHAVEN NATIONAL LABORATORY Associated Universities, Inc. under contract with the United States Atomic Energy Commission DISCLAIMER Portions of this document may be illegible in electronic image products. Images are produced from the best available original document. FOREWORD The Brookhaven

  2. Magnetic anisotropy in Ta/CoFeB/MgO investigated by x-ray magnetic circular dichroism and first-principles calculation

    SciTech Connect (OSTI)

    Kanai, Shun; Tsujikawa, Masahito; Shirai, Masafumi; Miura, Yoshio; Matsukura, Fumihiro Ohno, Hideo

    2014-12-01

    We study the spin and orbital magnetic moments in Ta/Co{sub 0.4}Fe{sub 0.4}B{sub 0.2}/MgO by x-ray magnetic circular dichroism measurements as well as first-principles calculations, in order to clarify the origin of the perpendicular magnetic anisotropy. Both experimental and theoretical results show that orbital magnetic moment of Fe is more anisotropic than that of Co with respect to the magnetization direction. The anisotropy is larger for thinner CoFeB, indicating that Fe atoms at the interface with MgO contribute more than Co to the observed perpendicular magnetic anisotropy.

  3. Draft principles, policy, and acceptance criteria for decommissioning of U.S. Department of Energy contaminated surplus facilities and summary of international decommissioning programs

    SciTech Connect (OSTI)

    Singh, B.K.; Gillette, J.; Jackson, J.

    1994-12-01

    Decommissioning activities enable the DOE to reuse all or part of a facility for future activities and reduce hazards to the general public and any future work force. The DOE Office of Environment, Health and Safety has prepared this document, which consists of decommissioning principles and acceptance criteria, in an attempt to establish a policy that is in agreement with the NRC policy. The purpose of this document is to assist individuals involved with decommissioning activities in determining their specific responsibilities as identified in Draft DOE Order 5820.DDD, ``Decommissioning of US Department of Energy Contaminated Surplus Facilities`` (Appendix A). This document is not intended to provide specific decommissioning methodology. The policies and principles of several international decommissioning programs are also summarized. These programs are from the IAEA, the NRC, and several foreign countries expecting to decommission nuclear facilities. They are included here to demonstrate the different policies that are to be followed throughout the world and to allow the reader to become familiar with the state of the art for environment, safety, and health (ES and H) aspects of nuclear decommissioning.

  4. Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements

    SciTech Connect (OSTI)

    Pascal, Tod A.; Prendergast, David, E-mail: dgprendergast@lbl.gov [The Molecular Foundry, Materials Science Division, Lawrence Berkeley National Laboratory (LBNL), Berkeley, California 94720 (United States)] [The Molecular Foundry, Materials Science Division, Lawrence Berkeley National Laboratory (LBNL), Berkeley, California 94720 (United States); Boesenberg, Ulrike; Kostecki, Robert; Richardson, Thomas J. [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States)] [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States); Weng, Tsu-Chien; Sokaras, Dimosthenis; Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford, California 94720 (United States)] [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford, California 94720 (United States); McDermott, Eamon; Moewes, Alexander [University of Saskatchewan, Department of Physics and Engineering Physics, Saskatoon, Saskatchewan S7N 5E2 (Canada)] [University of Saskatchewan, Department of Physics and Engineering Physics, Saskatoon, Saskatchewan S7N 5E2 (Canada); Cabana, Jordi [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States) [Environmental Energy Technologies Division, LBNL, Berkeley, California 94720 (United States); Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60605 (United States)

    2014-01-21

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li{sub 2}SO{sub 4}, Li{sub 2}O, Li{sub 3}N, and Li{sub 2}CO{sub 3} using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole approach. Based on thermodynamic sampling via ab initio molecular dynamics simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. The excellent agreement with high-resolution XRS measurements validates the accuracy of our first-principles approach to simulating XAS, and provides both accurate benchmarks for model compounds and a predictive theoretical capability for identification and characterization of multi-component systems, such as lithium-ion batteries, under working conditions.

  5. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    SciTech Connect (OSTI)

    Li, C. Zhao, Y. F.; Fu, C. X.; Gong, Y. Y.; Chi, B. Q.; Sun, C. Q.

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  6. Structure, magnetic, and transport properties of epitaxial ZnFe{sub 2}O{sub 4} films: An experimental and first-principles study

    SciTech Connect (OSTI)

    Jin, Chao; Li, Peng; Mi, Wenbo; Bai, Haili

    2014-06-07

    We investigated the structure, magnetic, and transport properties of ZnFe{sub 2}O{sub 4} (ZFO) by both experimental and first-principles study. The epitaxial ZFO films prepared with various oxygen partial pressures show clear semiconducting behavior and room-temperature ferrimagnetism. A large magnetoresistance of −21.2% was observed at 75 K. The room-temperature ferrimagnetism is induced by the cation disordering. The calculated results indicate that under cation disordering, the ZFO with various oxygen vacancies is a half-metal semiconductor with both possible positive and negative signs of the spin polarization, while ZFO with no oxygen vacancies is an insulator and can be acted as the spin filter layer in spintronic devises.

  7. Chemical partitioning for the Co--Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase

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

    Zhou, S. H.; Kramer, M. J.; Meng, F. Q.; McCallum, R. W.; Ott, R. T.

    2015-11-14

    Co5Pr-D2d is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single Co5Pr-D2d phase. The object of our study is to assess thermodynamic pathways for crystalline phases under far-from-equilibrium conditions by combining first-principles calculations and experimental measurements into a robust description of the thermodynamic behavior. The energetic calculations, temperature and time dependent phase selections are predicted under varying degrees of chemical partitioning. Our calculation to assess the chemical partitioning-temperatures indicates that the major magnetic compounds: Co17Pr2-α, Co5Pr-D2d, Co19Pr5-β, and Co7Pr2-χ form from a congruent manner to eutectic reactions with decreasing cooling rate. Themore » compositions of the compounds from these highly driven liquids can be far from equilibrium.« less

  8. Electronic and magnetic properties of double perovskite Dy{sub 2}MnCoO{sub 6} by first-principles calculation

    SciTech Connect (OSTI)

    Ganeshraj, C.; Santhosh, P. N.

    2014-05-07

    Using first-principles calculation, we investigate electronic and magnetic properties of Dy{sub 2}MnCoO{sub 6}. A detailed structural optimization has been done and found that the orthorhombic structure with Mn (Co) ions aligning along the longest axis type is the most stable structure. Within the generalized gradient approximation, the spin polarized calculations predict Dy{sub 2}MnCoO{sub 6} to be a half-metallic with ferromagnetic interaction between Mn and Co ions and antiferromagnetic interaction between Dy and Mn/Co ions. We also investigate the effect of Hubbard parameter (U) on the ground state magnetic structure. For all values of Hubbard U parameter the Co ions have nonzero magnetic moment; they do not lie in low-spin state, as in DyCoO{sub 3}.

  9. Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

    SciTech Connect (OSTI)

    Bauchy, M.; Kachmar, A.; Micoulaut, M.

    2014-11-21

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

  10. Visible-light absorption and large band-gap bowing of GaN1-xSbx from first principles

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

    Sheetz, R. Michael; Richter, Ernst; Andriotis, Antonis N.; Lisenkov, Sergey; Pendyala, Chandrashekhar; Sunkara, Mahendra K.; Menon, Madhu

    2011-08-01

    Applicability of the Ga(Sbx)N1-x alloys for practical realization of photoelectrochemical water splitting is investigated using first-principles density functional theory incorporating the local density approximation and generalized gradient approximation plus the Hubbard U parameter formalism. Our calculations reveal that a relatively small concentration of Sb impurities is sufficient to achieve a significant narrowing of the band gap, enabling absorption of visible light. Theoretical results predict that Ga(Sbx)N1-x alloys with 2-eV band gaps straddle the potential window at moderate to low pH values, thus indicating that dilute Ga(Sbx)N1-x alloys could be potential candidates for splitting water under visible light irradiation.

  11. Half-metallic ferromagnetism in Fe-doped Zn{sub 3}P{sub 2} from first-principles calculations

    SciTech Connect (OSTI)

    Jaiganesh, G. Jaya, S. Mathi

    2014-04-24

    Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn{sub 3}P{sub 2}). Our results show that the half-metallic ground state and ferromagnetic stability for the small Fe concentrations considered in our study. The stability of the doped material has been studied by calculating the heat of formation and analyzing the minimum total energies in nonmagnetic and ferromagnetic phases. A large value of the magnetic moment is obtained from our calculations and our calculation suggests that the Fe-doped Zn{sub 3}P{sub 2} may be a useful material in semiconductor spintronics.

  12. First-principles study on the relationship between magnetic anisotropy and anomalous Hall effect of bct-Fe{sub 50}Co{sub 50}

    SciTech Connect (OSTI)

    Hyodo, Kazushige Sakuma, Akimasa; Kota, Yohei

    2014-05-07

    We studied quantitative relationship between the intrinsic anomalous Hall conductivity (σ{sub xy}) and the uniaxial magnetic anisotropy constant (K{sub u}) of bct-Fe{sub 50}Co{sub 50} using first-principles calculation because these quantities originate from spin-orbit interaction. We found that the obtained σ{sub xy} and K{sub u} with changing the axial ratio c/a (1≤c/a≤√(2)) exhibit similar behavior mainly arising from the common band mixing of the minority-spin d{sub xy} and d{sub x{sup 2}−y{sup 2}} states near the Fermi level which is sensitive to c/a.

  13. Chemical partitioning for the CoPr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase

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

    Zhou, S. H.; Kramer, M. J.; Meng, F. Q.; McCallum, R. W.; Ott, R. T.

    2015-11-14

    Co5Pr-D2d is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single Co5Pr-D2d phase. The object of our study is to assess thermodynamic pathways for crystalline phases under far-from-equilibrium conditions by combining first-principles calculations and experimental measurements into a robust description of the thermodynamic behavior. The energetic calculations, temperature and time dependent phase selections are predicted under varying degrees of chemical partitioning. Our calculation to assess the chemical partitioning-temperatures indicates that the major magnetic compounds: Co17Pr2-?, Co5Pr-D2d, Co19Pr5-?, and Co7Pr2-? form from a congruent manner to eutectic reactions with decreasing cooling rate. Themorecompositions of the compounds from these highly driven liquids can be far from equilibrium.less

  14. Effect of the Pauli exclusion principle and the polarization of nuclei on the potential of their interaction for the example of the {sup 16}O+{sup 16}O system

    SciTech Connect (OSTI)

    Nesterov, V. A.

    2013-05-15

    On the basis of the energy-density method, the effect of simultaneously taking into account the Pauli exclusion principle and the monopole and quadrupole polarizations of interacting nuclei on their interaction potential is considered for the example of the {sup 16}O + {sup 16}O system by using the wave function for the two-center shell model. The calculations performed in the adiabatic approximation reveal that the inclusion of the Pauli exclusion principle and the polarization of interacting nuclei, especially their quadrupole polarization, has a substantial effect on the potential of the nucleus-nucleus interaction.

  15. Martensitic transformation and phase stability of In-doped Ni-Mn-Sn shape memory alloys from first-principles calculations

    SciTech Connect (OSTI)

    Xiao, H. B.; Yang, C. P. Wang, R. L.; Luo, X.; Marchenkov, V. V.

    2014-05-28

    The effect of the alloying element Indium (In) on the martensitic transition, magnetic properties, and phase stabilities of Ni{sub 8}Mn{sub 6}Sn{sub 2?x}In{sub x} shape memory alloys has been investigated using the first-principles pseudopotential plane-wave method based on density functional theory. The energy difference between the austenitic and martensitic phases was found to increase with increasing In content, which implies an enhancement of the martensitic phase transition temperature (T{sub M}). Moreover, the formation energy results indicate that In-doping increases the relative stability of Ni{sub 8}Mn{sub 6}Sn{sub 2?x}In{sub x} both in austenite and martensite. This results from a reduction in density of states near the Fermi level regions caused by Ni-3dIn-5p hybridization when Sn is replaced by In. The equilibrium equation of state results show that the alloys Ni{sub 8}Mn{sub 6}Sn{sub 2?x}In{sub x} exhibit an energetically degenerated effect for an In content of x?=??1.5. This implies the coexistence of antiparallel and parallel configurations in the austenite.

  16. Crystallographic, magnetic, and electronic structures of ferromagnetic shape memory alloys Ni{sub 2}XGa (X=Mn,Fe,Co) from first-principles calculations

    SciTech Connect (OSTI)

    Bai, J.; Raulot, J. M.; Zhang, Y. D.; Esling, C.; Zhao, X.; Zuo, L.

    2011-01-01

    The crystallographic, magnetic and electronic structures of the ferromagnetic shape memory alloys Ni{sub 2}XGa (X=Mn, Fe, and Co), are systematically investigated by means of the first-principles calculations within the framework of density functional theory using the VIENNA AB INITIO SOFTWARE PACKAGE. The lattice parameters of both austenitic and martensitic phases in Ni{sub 2}MnGa have been calculated. The formation energies of the cubic phase of Ni{sub 2}XGa are estimated, and show a destabilization tendency if Mn atom is substituted by Fe or Co. From Ni{sub 2}MnGa to Ni{sub 2}CoGa, the down spin total density of states (DOS) at Fermi level is gradually increasing, whereas that of the up spin part remains almost unchanged. This is the main origin of the difference of the magnetic moment in these alloys. The partial DOS is dominated by the Ni and Mn 3d states in the bonding region below E{sub F}. There are two bond types existing in Ni{sub 2}XGa: one is between neighboring Ni atoms in Ni{sub 2}MnGa; the other is between Ni and X atoms in Ni{sub 2}FeGa and Ni{sub 2}CoGa alloys.

  17. Chemical partitioning for the Co--Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase

    SciTech Connect (OSTI)

    Zhou, S. H.; Kramer, M. J.; Meng, F. Q.; McCallum, R. W.; Ott, R. T.

    2015-11-14

    Co5Pr-D2d is promising permanent magnet. Due to its peritectic formation feature, there is a synthetic challenge to produce single Co5Pr-D2d phase. The object of our study is to assess thermodynamic pathways for crystalline phases under far-from-equilibrium conditions by combining first-principles calculations and experimental measurements into a robust description of the thermodynamic behavior. The energetic calculations, temperature and time dependent phase selections are predicted under varying degrees of chemical partitioning. Our calculation to assess the chemical partitioning-temperatures indicates that the major magnetic compounds: Co17Pr2-α, Co5Pr-D2d, Co19Pr5-β, and Co7Pr2-χ form from a congruent manner to eutectic reactions with decreasing cooling rate. The compositions of the compounds from these highly driven liquids can be far from equilibrium.

  18. Thermodynamic and mechanical stabilities of α- and β-Ta{sub 4}AlC{sub 3} via first-principles investigations

    SciTech Connect (OSTI)

    Thawabi, Hassan S. Duong, Thien Arróyave, Raymundo

    2013-12-07

    Recently, it has been predicted that Ta{sub 4}AlC{sub 3} is likely to exhibit an (α–β) polymorphic transformation at temperatures above 1873 K. However, recent X-ray diffraction and transmission electron microscopy experiments suggest on the other hand that the α phase remains stable up to temperatures close to the limit of experimental capabilities and no transition has yet been observed. While the matter has already been settled experimentally, in this work, we re-investigate the phase stability problem in Ta{sub 4}AlC{sub 3} by using first-principles methods. The study was carried out by considering both thermodynamic and mechanical stabilities of the Ta{sub 4}AlC{sub 3} polymorphs. Particularly, finite-temperature Gibbs free energies and elastic properties of the polymorphs were calculated using density functional theory. Calculation results reveal that the α phase continue to be stable even at temperatures exceeding 1875 K, which is in agreement with experimental results reported in literature.

  19. Progress on First-Principles Calculations and Experimental Results of Single-crystalline Magnetic Tunnel Junctions with MgO barriers

    SciTech Connect (OSTI)

    Wang, Y.; Zhang, J.; Zhang, Xiaoguang; Wang, Shouguo; Han, Xiufeng

    2009-01-01

    Since the theoretical prediction and experimental observation of giant tunneling magnetoresistance (TMR) effect at room temperature in magnetic tunnel junctions (MTJs) with single-crystalline MgO(001) barrier, MgO-based MTJs have been extensively studied due to their broad potential applications in spintronic devices. In this paper, progress on theoretical calculations and experimental results in MgO-based MTJs is reported. Spin-dependent electronic structure and transport properties of MgO-based MTJs, including structures of Fe(001)/MgO/Fe, Fe(001)/FeO/MgO/Fe, Fe(001)/Mg/MgO/Fe, Fe(001)/Co/MgO/Co/Fe, and Fe(001)/MgO/Fe/MgO/Fe, have been studied using the Layer-KKR first-principles method. The quantitative result not only provide a better way to understand the electronic structures and spin-dependent transport properties of MgO-based MTJs, but also shows a direction to exploit new kinds of spintronic materials with high room-temperature TMR ratio.

  20. First-principles electronic structure and formation energies of group V and VII impurities in the ?-Fe{sub 2}O{sub 3} alloys

    SciTech Connect (OSTI)

    Xia, Congxin; Jia, Yu; Zhang, Qiming

    2014-09-21

    Based on density functional theory, the electronic structures, formation energy, and transition level of the selected group V and VII impurities in ?-Fe{sub 2}O{sub 3} are investigated by means of first-principles methods. Numerical results show that the group V and VII atoms-doped ?-Fe{sub 2}O{sub 3} can be energetically favorable under the Fe-rich condition. Group V atom substituting O atom can induce the acceptor impurity level, while the deep donor impurity states are formed inside the band gap when group VII atom substitute O atom in the ?-Fe{sub 2}O{sub 3}. Moreover, our results show that halogen atom F substituting O atom should be very easy in the ?-Fe{sub 2}O{sub 3}. In addition, our results also show that for both group V and VII atom-doped ?-Fe{sub 2}O{sub 3}, the upper sides of valence band are modified obviously, while the conduction band edge does not change.

  1. High tunability of the work function of (001) surface of ReO{sub 3} with O-vacancies: First principles analysis

    SciTech Connect (OSTI)

    Suchitra; Pan, Jaysree; Waghmare, Umesh V.

    2014-07-21

    Physical and chemical properties of transition metal oxides are central to the emerging field of oxide electronics. However, they are greatly influenced by defects, particularly, oxygen vacancies, which are always present in oxides. Here, we show how the control of oxygen vacancies at (001) surface of ReO{sub 3} can be used to tune its work function from 7 to 3?eV, based on first-principles density functional theoretical calculations of its structure, electronic and magnetic properties. The work function is shown to correlate directly with the stability of surface and exhibit a linear dependence on surface energy. We further assess the stability of ReO{sub 3} surface by determining its phonon dispersion, and explain how the surface stresses effectively strengthen structural instability leading to size dependence of its pressure dependent structural phase transitions observed experimentally. Our results highlight how significantly oxygen vacancies alter the work function of a metallic oxide and has important consequences to development of electronic devices and catalysts based on oxide heterostructures.

  2. Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations

    SciTech Connect (OSTI)

    Likhacheva, Anna Y.; Rashchenko, Sergey V.; Chanyshev, Artem D.; Litasov, Konstantin D.; Department of Geology and Geophysics, Novosibirsk State University, Novosibirsk 630090 ; Inerbaev, Talgat M.; Kilin, Dmitry S.

    2014-04-28

    In a wide range of P-T conditions, such fundamental characteristics as compressibility and thermoelastic properties remain unknown for most classes of organic compounds. Here we attempt to clarify this issue by the example of naphthalene as a model representative of polycyclic aromatic hydrocarbons (PAHs). The elastic behavior of solid naphthalene was studied by in situ synchrotron powder X-ray diffraction up to 13 GPa and 773 K and first principles computations to 20 GPa and 773 K. Fitting of the P-V experimental data to Vinet equation of state yielded T 0 = 8.4(3) GPa and T' = 7.2 (3) at V0 = 361 (3), whereas the thermal expansion coefficient was found to be extremely low at P > 3 GPa (about 10(-5) K(-1)), in agreement with theoretical estimation. Such a diminishing of thermal effects with the pressure increase clearly demonstrates a specific feature of the high-pressure behavior of molecular crystals like PAHs, associated with a low energy of intermolecular interactions.

  3. A high sensitivity fiber optic macro-bend based gas flow rate transducer for low flow rates: Theory, working principle, and static calibration

    SciTech Connect (OSTI)

    Schena, Emiliano; Saccomandi, Paola; Silvestri, Sergio

    2013-02-15

    A novel fiber optic macro-bend based gas flowmeter for low flow rates is presented. Theoretical analysis of the sensor working principle, design, and static calibration were performed. The measuring system consists of: an optical fiber, a light emitting diode (LED), a Quadrant position sensitive Detector (QD), and an analog electronic circuit for signal processing. The fiber tip undergoes a deflection in the flow, acting like a cantilever. The consequent displacement of light spot center is monitored by the QD generating four unbalanced photocurrents which are function of fiber tip position. The analog electronic circuit processes the photocurrents providing voltage signal proportional to light spot position. A circular target was placed on the fiber in order to increase the sensing surface. Sensor, tested in the measurement range up to 10 l min{sup -1}, shows a discrimination threshold of 2 l min{sup -1}, extremely low fluid dynamic resistance (0.17 Pa min l{sup -1}), and high sensitivity, also at low flow rates (i.e., 33 mV min l{sup -1} up to 4 l min{sup -1} and 98 mV min l{sup -1} from 4 l min{sup -1} up to 10 l min{sup -1}). Experimental results agree with the theoretical predictions. The high sensitivity, along with the reduced dimension and negligible pressure drop, makes the proposed transducer suitable for medical applications in neonatal ventilation.

  4. Electronic and optical properties of layered RE{sub 2}Ti{sub 2}O{sub 7} (RE = Ce and Pr) from first principles

    SciTech Connect (OSTI)

    Sayede, A.; Khenata, R.; Chahed, A.; Benhelal, O.

    2013-05-07

    We have studied the structural and electronic properties of Ce{sub 2}Ti{sub 2}O{sub 7} (CeTO) and Pr{sub 2}Ti{sub 2}O{sub 7} (PrTO) by first-principles density functional theory calculations. The computed structural parameters are in fairly good agreement with the available experimental findings. Band structure calculations using the GGA+U approach predict an insulating ground state for the herein studied compounds. The insulating band gaps of 2.00 eV and 2.83 eV are found for CeTO and PrTO, respectively. The analysis of the density of states reveals that the strongly localized RE 4f levels act as charge-trapping sites, predicting a lower photocatalytic activity for CeTO. We have also calculated the optical properties for both CeTO and PrTO. Based on these properties, it is predicted that these titanates are insensitive to ultra-violet radiation, while they are more sensitive to frequencies of the radiation in visible and early UV regions.

  5. First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1?xSrxCo1?yFeyO3?? Perovskites

    SciTech Connect (OSTI)

    Merkle, Rotraut; Mastrikov, Yuri; Kotomin, Eugene Alexej; Kukla, Maija M.; Maier, Joachim

    2011-12-28

    Based on first principles DFT calculations, we analyze oxygen vacancy formation and migration energies as a function of chemical composition in complex multicomponent (Ba,Sr)(Co,Fe)O3?? perovskites which are candidate materials for SOFC cathodes and permeation membranes. The atomic relaxation, electronic charge redistribution and energies of the transition states of oxygen migration are compared for several perovskites to elucidate the atomistic reason for the exceptionally low migration barrier in Ba0.5Sr0.5Co0.8Fe0.2O3?? that was previously determined experimentally. The critical comparison of Ba1?xSrxCo1?yFeyO3?? perovskites with different cation compositions and arrangements shows that in addition to the geometric constraints the electronic structure plays a considerable role for the height of the oxygen migration barrier in these materials. These findings help understand advantages and limitations of the fast oxygen permeation and exchange properties of Ba0.5Sr0.5Co0.8Fe0.2O3??.

  6. Entropic principle and asymptotic freedom

    SciTech Connect (OSTI)

    Gukov, Sergei; Saraikin, Kirill; Vafa, Cumrun

    2006-03-15

    Motivated by the recent developments about the Hartle-Hawking wave function associated to black holes, we formulate an entropy functional on the moduli space of Calabi-Yau compactifications. We find that the maximization of the entropy is correlated with the appearance of asymptotic freedom in the effective field theory. The points where the entropy is maximized correspond to points on the moduli which are maximal intersection points of walls of marginal stability for Bogomolnyi-Prasad-Sommerfield states. We also find an intriguing link between extremizing the entropy functional and the points on the moduli space of Calabi-Yau three folds which admit a ''quantum deformed'' complex multiplication.

  7. Agreement_in_Principle.pdf

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

  8. Project Management Policies & Principles Memo

    Broader source: Energy.gov [DOE]

    Memo enhances and clarifies departmental policy related to project management as a result of the Improving Project Management Study and subsequent Secretarial Memo dated December 2014.

  9. Continuous Change Institutional Change Principle

    Broader source: Energy.gov [DOE]

    ecause it takes time to establish institutional change, federal agencies need multiyear plans that continuously work to achieve, reinforce, and improve significant and persistent sustainability goals.

  10. Social Empowerment Institutional Change Principle

    Broader source: Energy.gov [DOE]

    By creating a context in which workers feel empowered to take action, Federal agencies can promote behaviors and behavior changes that support their sustainability goals. When individuals and organizations believe they can reach desirable social goals, they often do—as is shown in research studies of change.

  11. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect (OSTI)

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-?C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene and the dehydrogenation ethylidene to ethylidyne. This is consistent with experimental results which suggest only the predominant hydrogenation path involving the sequential addition of hydrogen to form vinyl and ethylene exists over the Pd-Ag alloys. Ag enhances the desorption of ethylene and hydrogen from the surface thus limiting their ability to undergo subsequent reactions. The simulated apparent activation barriers were calculated to be 32-44 kJ/mol on Pd(111) and 26-31 kJ/mol on Pd-Ag/Pd(111) respectively. The reaction was found to be essentially first order in hydrogen over Pd(111) and Pd-Ag/Pd(111) surfaces. The results reveal that increases in the hydrogen partial pressure increase the activity but decrease ethylene selectivity over both Pd and Pd-Ag/Pd(111) surfaces. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  12. WE-G-BRF-01: Adaptation to Intrafraction Tumor Deformation During Intensity-Modulated Radiotherapy: First Proof-Of-Principle Demonstration

    SciTech Connect (OSTI)

    Ge, Y; OBrien, R; Shieh, C; Booth, J; Keall, P

    2014-06-15

    Purpose: Intrafraction tumor deformation limits targeting accuracy in radiotherapy and cannot be adapted to by current motion management techniques. This study simulated intrafractional treatment adaptation to tumor deformations using a dynamic Multi-Leaf Collimator (DMLC) tracking system during Intensity-modulated radiation therapy (IMRT) treatment for the first time. Methods: The DMLC tracking system was developed to adapt to the intrafraction tumor deformation by warping the planned beam aperture guided by the calculated deformation vector field (DVF) obtained from deformable image registration (DIR) at the time of treatment delivery. Seven single phantom deformation images up to 10.4 mm deformation and eight tumor system phantom deformation images up to 21.5 mm deformation were acquired and used in tracking simulation. The intrafraction adaptation was simulated at the DMLC tracking software platform, which was able to communicate with the image registration software, reshape the instantaneous IMRT field aperture and log the delivered MLC fields.The deformation adaptation accuracy was evaluated by a geometric target coverage metric defined as the sum of the area incorrectly outside and inside the reference aperture. The incremental deformations were arbitrarily determined to take place equally over the delivery interval. The geometric target coverage of delivery with deformation adaptation was compared against the delivery without adaptation. Results: Intrafraction deformation adaptation during dynamic IMRT plan delivery was simulated for single and system deformable phantoms. For the two particular delivery situations, over the treatment course, deformation adaptation improved the target coverage by 89% for single target deformation and 79% for tumor system deformation compared with no-tracking delivery. Conclusion: This work demonstrated the principle of real-time tumor deformation tracking using a DMLC. This is the first step towards the development of an image-guided radiotherapy system to treat deforming tumors in real-time. The authors acknowledge funding support from the Australian NHMRC Australia Fellowship, Cure Cancer Australia Foundation, NHMRC Project Grant APP1042375 and US NIH/NCI R01CA93626.

  13. Revision of Army regulation (AR) 200-2, environmental effects of Army actions, and the application of total quality mangement (TQM) principles

    SciTech Connect (OSTI)

    Merkel, H,K.; Robitaille, P.

    1995-12-01

    AR 200-2 is the Army`s implementing regulation to the National Environmental Policy Act (NEPA) and DoD`s NEPA Directive DoDD 6050.1. AR 200-2 was last revised in the late 1980s and since then the scope of Army NEPA compliance activities have significantly increased, and NEPA practice and case law are continually changing. The purpose of revising AR 200-2 is to provide Army personel with clear and Concise guidance on how to meet their NEPA compliance requirements. The revision process included reviewing the current AR 200-2 to identify areas and topics needing clarification or modification; conferring with Army NEPA personnel to obtain views on NEPA compliance practices and procedures; conducting a review and analysis of significant, recent developments in NEPA case law; reviewing other federal NEPA implementing regulations to identify useful, transferrable concepts; preparing a {open_quotes}strawman{close_quotes} version of AR 200-2 to use as a starting point in the revision process; coordinating and consolidating input from the AR 200-2 Revisions Steering Committee; and responding to review comments. A draft version of AR 200-2 has been completed and informal Army-wide comments have been addressed. Some of the issues that the AR 200-2 Revisions Steering Committee considered during the revision effort included expanding the list of categorical exclusions, determining the appropriate length for the public comment period for environmental assessments prior to approval of the finding of no significant impact, determining the appropriate level of analysis for Army actions abroad, and determining whether Comprehensive Environmental Response Compensation Liability Act (CERCLA) or Resource Conservation and Recovery Act (RCRA) actions should be addressed under NEPA. Total Quality Management (TQM) principles were applied during the revision process. GroupSystems{trademark} software was used as a vehicle to enhance total group participation from managers to practitioners.

  14. Magnetic ordering in TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} studied by neutron diffraction and first-principles calculations

    SciTech Connect (OSTI)

    Staruch, M.; Sharma, V.; Ramprasad, R.; Cruz, C. dela; Jain, M.

    2014-07-21

    The structure and magnetic ordering of bulk TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} was revealed through bulk magnetization and neutron diffraction measurements, and first-principles calculations, respectively. G-type antiferromagnetic ordering of Mn{sup 3+} and Cr{sup 3+} moments was observed in the neutron diffraction data below Nel temperature T{sub N}???84?K. In addition, below ?40?K, short-range magnetic ordering was identified correlating to a ferromagnetic component due to the canting of the moments along the c-axis. The spin configuration is consistent with the first-principles calculations. The magnetic structure revealed in the present TbMn{sub 0.5}Cr{sub 0.5}O{sub 3} sample is distinct from that observed for both end members TbMnO{sub 3} and TbCrO{sub 3}.

  15. Setting the renormalization scale in pQCD: Comparisons of the principle of maximum conformality with the sequential extended Brodsky-Lepage-Mackenzie approach

    SciTech Connect (OSTI)

    Ma, Hong -Hao; Wu, Xing -Gang; Ma, Yang; Brodsky, Stanley J.; Mojaza, Matin

    2015-05-26

    A key problem in making precise perturbative QCD (pQCD) predictions is how to set the renormalization scale of the running coupling unambiguously at each finite order. The elimination of the uncertainty in setting the renormalization scale in pQCD will greatly increase the precision of collider tests of the Standard Model and the sensitivity to new phenomena. Renormalization group invariance requires that predictions for observables must also be independent on the choice of the renormalization scheme. The well-known Brodsky-Lepage-Mackenzie (BLM) approach cannot be easily extended beyond next-to-next-to-leading order of pQCD. Several suggestions have been proposed to extend the BLM approach to all orders. In this paper we discuss two distinct methods. One is based on the Principle of Maximum Conformality (PMC), which provides a systematic all-orders method to eliminate the scale and scheme ambiguities of pQCD. The PMC extends the BLM procedure to all orders using renormalization group methods; as an outcome, it significantly improves the pQCD convergence by eliminating renormalon divergences. An alternative method is the sequential extended BLM (seBLM) approach, which has been primarily designed to improve the convergence of pQCD series. The seBLM, as originally proposed, introduces auxiliary fields and follows the pattern of the ?0-expansion to fix the renormalization scale. However, the seBLM requires a recomputation of pQCD amplitudes including the auxiliary fields; due to the limited availability of calculations using these auxiliary fields, the seBLM has only been applied to a few processes at low orders. In order to avoid the complications of adding extra fields, we propose a modified version of seBLM which allows us to apply this method to higher orders. As a result, we then perform detailed numerical comparisons of the two alternative scale-setting approaches by investigating their predictions for the annihilation cross section ratio Re+e at four-loop order in pQCD.

  16. First-principles investigation of thermodynamic, elastic and electronic properties of Al{sub 3}V and Al{sub 3}Nb intermetallics under pressures

    SciTech Connect (OSTI)

    Chen, Zhe; Zhang, Peng; Chen, Dong; Wu, Yi; Wang, Mingliang Ma, Naiheng; Wang, Haowei

    2015-02-28

    The thermodynamic, elastic, and electronic properties of D0{sub 22}-type Al{sub 3}V and Al{sub 3}Nb intermetallics were studied using the first-principle method. The results showed the pressure has profound effects on the structural, mechanical and electronic properties in both Al{sub 3}V and Al{sub 3}Nb. Thermodynamically, the formation enthalpies for Al{sub 3}V and Al{sub 3}Nb were derived, which agreed well with available experimental and theoretical values. Comparably, Al{sub 3}Nb was a more stable phase with the more negative H{sub f} than Al{sub 3}V. Mechanically, the calculated elastic constants showed linearly increasing tendencies, and satisfied the Born's criteria from 020?GPa, indicating the mechanically stability of Al{sub 3}V and Al{sub 3}Nb under this pressure range. Further, the mechanical parameters (i.e., bulk modulus (B), shear modulus (G), and Young's modulus (E)) were derived using the Voigt-Reuss-Hill (VRH) method, and in good agreement with available experimental results at the ground state. All these parameters presented the linearly increasing dependences on the external pressure. The B/G ratios and Poisson's ratio indicated that the Al{sub 3}V and Al{sub 3}Nb crystals should exhibit brittle behavior at 020?GPa. Additionally, the bulk modulus can be obtained through fitting the Birch-Murnaghan equation (B{sub 0}), computing by VRH method (B{sub H}), and deriving from the elastic theory (B{sub relax}) in both intermetallics. The uniformity of these calculated bulk moduli in each compound exhibited the excellent reliability and self-consistency. In addition, Debye temperature was estimated from the average sound velocity. The Debye temperature showed an increasing dependence on the pressures. Finally, through density of states analysis, Al{sub 3}V and Al{sub 3}Nb were suggested to possess naturally metallic behavior. Under pressures, it was noted that the shapes of peaks and pseudogaps exhibited relative few changes, suggesting Al{sub 3}V and Al{sub 3}Nb has kept structurally stable up to 20 GPa. At zero pressure, Al{sub 3}Nb was considered as a more structurally stable phase with the more number of bonding electrons per atom than Al{sub 3}V. This conclusion was in consistent with the one drawn from the thermodynamic analysis.

  17. First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions

    SciTech Connect (OSTI)

    Bogatko, Stuart A.; Bylaska, Eric J.; Weare, John H.

    2010-02-11

    Results of parameter-free first principles simulations of a spin up 3d5 Fe3+ ion hydrated in an aqueous solution (64 waters, 30 ps, 300 K) are reported. The first hydration shell associated with the first maximum of the radial distribution function, gFeO(r), at d(Fe?OI) = 2.11?2.15 , contains 6 waters with average d(OH) = 0.99 , in good agreement with observations. A second shell with average coordination number 13.3 can be identified with average shell radius of d(Fe?OII) = 4.21?4.32 . The waters in this hydration shell are coordinated to the first shell via a trigonal H-bond network with d(OI?OII) = 2.7?2.9 , also in agreement with experimental measurements. The first shell tilt angle average is 33.4 as compared to the reported value of 41. Wannier?Boys orbitals (WBO) show an interaction between the unoccupied 3d orbitals of the Fe3+ valence (spin up, 3d5) and the occupied spin down lone pair orbitals of first shell waters. The effect of the spin ordering of the Fe3+ ion on the WBO is not observed beyond the first shell. From this local bond analysis and consistent with other observations, the electronic structure of waters in the second shell is similar to that of a bulk water even in this strongly interacting system. H-bond decomposition shows significant bulk-like structure within the second shell for Fe3+. The vibrational density of states shows a first shell red shift of 230 cm?1 for the v1,2v2,v3 overtone, in reasonable agreement with experimental estimates for trivalent cations (300 cm?1). No exchanges between first and second shell were observed. Waters in the second shell exchanged with bulk waters via dissociative and associative mechanisms. Results are compared with an AIMD study of Al3+ and 64 waters. For Fe3+ the average first shell tilt angle is larger and the tilt angle distribution wider. H-bond decomposition shows that second shell to second shell H-bonding is enhanced in Fe3+ suggesting an earlier onset of bulk-like water structure.

  18. Electronic and magnetic properties of armchair MoS{sub 2} nanoribbons under both external strain and electric field, studied by first principles calculations

    SciTech Connect (OSTI)

    Hu, Ting; Dong, Jinming; Zhou, Jian; Kawazoe, Yoshiyuki

    2014-08-14

    The electronic and magnetic properties of armchair edge MoS{sub 2} nanoribbons (MoS{sub 2}-ANRs) underboth the external strain and transverse electric field (E{sub t}) have been systematically investigated by using the first-principles calculations. It is found that: (1) If no electric field is applied, an interesting structural phase transition would appear under a large tensile strain, leading to a new phase MoS{sub 2}-A'NR, and inducing a big jump peak of the band gap in the transition region. But, the band gap response to compressive strains is much different from that to tensile strain, showing no the structural phase transition. (2) Under the small tensile strains (<10%), the combined E{sub t} and tensile strain give rise to a positive superposition (resonant) effect on the band gap reduction at low E{sub t} (<3 V/nm), and oppositely a negative superposition (antiresonant) one at high E{sub t} (>4 V/nm). On the other hand, the external compressive strains have always presented the resonant effect on the band gap reduction, induced by the electric field. (3) After the structural phase transition, an external large tensile strain could greatly reduce the critical field E{sub tc} causing the band gap closure, and make the system become a ferromagnetic (FM) metal at a relative low E{sub t} (e.g., <4 V/nm), which is very helpful for its promising applications in nano-mechanical spintronics devices. (4) At high E{sub t} (>10 V/nm), the magnetic moments of both the MoS{sub 2}-ANR and MoS{sub 2}-A'NR in their FM states could be enhanced greatly by a tensile strain. Our numerical results of effectively tuning physical properties of MoS{sub 2}-ANRs by combined external strain and electric field may open their new potential applications in nanoelectronics and spintronics.

  19. Influence of Mild Hybridization on Performance and emission in...

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

    AVTA: Quantifying the Effects of Idle Stop Systems on Fuel Economy The Role Of IC Engines In Future Energy Use Advanced Technology Vehicle Lab Benchmarking - Level 2 (in-depth

  20. Advanced Technology Vehicle Testing

    SciTech Connect (OSTI)

    James Francfort

    2004-06-01

    The goal of the U.S. Department of Energy's Advanced Vehicle Testing Activity (AVTA) is to increase the body of knowledge as well as the awareness and acceptance of electric drive and other advanced technology vehicles (ATV). The AVTA accomplishes this goal by testing ATVs on test tracks and dynamometers (Baseline Performance testing), as well as in real-world applications (Fleet and Accelerated Reliability testing and public demonstrations). This enables the AVTA to provide Federal and private fleet managers, as well as other potential ATV users, with accurate and unbiased information on vehicle performance and infrastructure needs so they can make informed decisions about acquiring and operating ATVs. The ATVs currently in testing include vehicles that burn gaseous hydrogen (H2) fuel and hydrogen/CNG (H/CNG) blended fuels in internal combustion engines (ICE), and hybrid electric (HEV), urban electric, and neighborhood electric vehicles. The AVTA is part of DOE's FreedomCAR and Vehicle Technologies Program.