National Library of Energy BETA

Sample records for 019-60 ab dc

  1. 4 Archaeological Testing 33PK210 Phase II.pdf

    Office of Environmental Management (EM)

    4 Commercial and Inherently Governmental FTE Inventory Worksheet Seq. No. Agy_Bur Abbreviation State City Country Total FTEs Activity Fct Code Status Reason First Year On Inventory Reserve Reserve Reserve Reserve 1600 019-60 AB DC Washington US 1 Y000 C B 1999 1601 019-60 AB DC Washington US 0 Y815 C B 2003 1602 019-60 AB DC Washington US 1 Y815 C A 1999 1603 019-60 AB DC Washington US 1 Y815 C A 2002 7395 019-60 AB DC Washington US 1 Y210 I 1999 7396 019-60 AB DC Washington US 1 Y210 I 1999

  2. Data:7a23ab07-5468-48dc-947a-679327ca61e0 | Open Energy Information

    Open Energy Info (EERE)

    dc-947a-679327ca61e0 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  3. WASHINGTON. DC.

    Office of Legacy Management (LM)

    WASHINGTON. DC. tzr.~Dfak nuf, Ama fall- II* 8. Atoalc l%mqy Camlealnn . . . . ,L:,. ' ,. 8ta loui Are0 offlaa " . . : ' ; ,.' ~. ._ ; . . ..!"C.. ,:. . . ..~.;~..?n:,.;,, ,_ ," .L,: ' ..: ' I I. P.O. Box 36 ,, ,,,,: ,.,.:... . . Brorarw Btotlrn . St. Louis, $105cnlr1 =- %A. WO. LB - FCA Fbn. A. Dfcklooa, V?,ao huralb$

  4. Bi-directional dc-dc Converter

    Broader source: Energy.gov [DOE]

    2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C.

  5. Bi-directional dc-dc Converter

    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.

  6. DC source assemblies

    DOE Patents [OSTI]

    Campbell, Jeremy B; Newson, Steve

    2013-02-26

    Embodiments of DC source assemblies of power inverter systems of the type suitable for deployment in a vehicle having an electrically grounded chassis are provided. An embodiment of a DC source assembly comprises a housing, a DC source disposed within the housing, a first terminal, and a second terminal. The DC source also comprises a first capacitor having a first electrode electrically coupled to the housing, and a second electrode electrically coupled to the first terminal. The DC source assembly further comprises a second capacitor having a first electrode electrically coupled to the housing, and a second electrode electrically coupled to the second terminal.

  7. Bayer ABS Ltd formerly ABS Industries Ltd | Open Energy Information

    Open Energy Info (EERE)

    (formerly ABS Industries Ltd) Place: Vadodara, Gujarat, India Zip: 335871 Sector: Wind energy Product: Bayer ABS is a plastic, chemical, and pharmaceutical company. Has...

  8. Washington, DC.20585

    Office of Legacy Management (LM)

    Department of ,En&gy Washington, DC.20585 , ' . The Honorable Thomas, Murphy : ,, 414 Grant.Street Pittsburgh, Pennsylvania 15219 Dear Rayor Murphy:. Secretary of Energy ...

  9. ABS Biodiesel | Open Energy Information

    Open Energy Info (EERE)

    Biodiesel Jump to: navigation, search Name: ABS Biodiesel Place: United Kingdom Product: UK-based biodiesel producer developing a plant in Avonmouth, near Bristol. References: ABS...

  10. Minesto AB | Open Energy Information

    Open Energy Info (EERE)

    Minesto AB Jump to: navigation, search Name: Minesto AB Region: Sweden Sector: Marine and Hydrokinetic Website: http: This company is listed in the Marine and Hydrokinetic...

  11. Multilevel DC link inverter

    DOE Patents [OSTI]

    Su, Gui-Jia

    2003-06-10

    A multilevel DC link inverter and method for improving torque response and current regulation in permanent magnet motors and switched reluctance motors having a low inductance includes a plurality of voltage controlled cells connected in series for applying a resulting dc voltage comprised of one or more incremental dc voltages. The cells are provided with switches for increasing the resulting applied dc voltage as speed and back EMF increase, while limiting the voltage that is applied to the commutation switches to perform PWM or dc voltage stepping functions, so as to limit current ripple in the stator windings below an acceptable level, typically 5%. Several embodiments are disclosed including inverters using IGBT's, inverters using thyristors. All of the inverters are operable in both motoring and regenerating modes.

  12. Omega-AB

    Energy Science and Technology Software Center (OSTI)

    2007-05-01

    A hierarchical, modular modeling environment for hybrid simulations of sequential-modular, systems dynamics, discrete-event, and agent-based paradigms Omega-AB models contain a hierarchically-defined module tree that specifies the execution logic for the simulation, and a multi-network graph that defines the environment within which the simulation occurs. Modules are the fundamental buildinig blocks of an Omega-AB model and can define anything from a basic mathematical operation to a complex behavioral response model. Modules rely on the "plug-in" conceptmore » which allows developers to build independent module libraries that are gathered, linked, and instantiated by the Omega-AB engine at run time. Inter-module communication occurs through two complimentary systems: pull-based "ports" for general computation patterns and push-based "plugs" for event processing. The simulation environment is an abstract graph of nodes and links. Agents (module sub-trees headed up by an Agent module) reside at nodes and relate to their neighbors through typed links. To facilitate the construction and visualization of complex, interacting networks with dramatically different structure, Omega-AB provides a system for organizing the nodes into hierarchica trees that describe "slices" of the overall network.« less

  13. DC attenuation meter

    DOE Patents [OSTI]

    Hargrove, Douglas L.

    2004-09-14

    A portable, hand-held meter used to measure direct current (DC) attenuation in low impedance electrical signal cables and signal attenuators. A DC voltage is applied to the signal input of the cable and feedback to the control circuit through the signal cable and attenuators. The control circuit adjusts the applied voltage to the cable until the feedback voltage equals the reference voltage. The "units" of applied voltage required at the cable input is the system attenuation value of the cable and attenuators, which makes this meter unique. The meter may be used to calibrate data signal cables, attenuators, and cable-attenuator assemblies.

  14. DC arc weld starter

    DOE Patents [OSTI]

    Campiotti, Richard H. (Tracy, CA); Hopwood, James E. (Oakley, CA)

    1990-01-01

    A system for starting an arc for welding uses three DC power supplies, a high voltage supply for initiating the arc, an intermediate voltage supply for sustaining the arc, and a low voltage welding supply directly connected across the gap after the high voltage supply is disconnected.

  15. I ' Washington, DC'

    Office of Legacy Management (LM)

    ' Washington, DC' 20585 The.Honorable Don Trotter, 102' Public Square Clarksville, Tennessee '37040 '_ _' ' Dear Mayor Trotter: '. Secretary of Energy Hazel .O'Leary has announced a new the Department of Energy (DOE) and its communications support of this initiative, we are pleased to forward related to the Clarksville Foundry.& Machine Co. site approach to openness in with the publ,ic'. In " the~enclosed~information in your'jurisdiction that performed work for DOE or its

  16. Solibro AB | Open Energy Information

    Open Energy Info (EERE)

    Sweden Zip: 751 21 Sector: Solar Product: Develops thin film solar cells using copper indium gallium diselenide (CIGS). References: Solibro AB1 This article is a stub....

  17. D.C.

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

    Future scientists advance to national level April 3, 2012 Science Bowl winners represent NM in Washington, D.C. A team from Los Alamos bested 39 other teams from around New Mexico in the 10- hour New Mexico Regional Science Bowl, held recently at Albuquerque Academy. The team went on to represent New Mexico in the 22nd Annual Department of Energy (DOE) National Science Bowl. In addition to their travel expenses, the team also won $5,000 for their school. The team consists of students, Alexander

  18. Auxiliary resonant DC tank converter

    DOE Patents [OSTI]

    Peng, Fang Z.

    2000-01-01

    An auxiliary resonant dc tank (ARDCT) converter is provided for achieving soft-switching in a power converter. An ARDCT circuit is coupled directly across a dc bus to the inverter to generate a resonant dc bus voltage, including upper and lower resonant capacitors connected in series as a resonant leg, first and second dc tank capacitors connected in series as a tank leg, and an auxiliary resonant circuit comprising a series combination of a resonant inductor and a pair of auxiliary switching devices. The ARDCT circuit further includes first clamping means for holding the resonant dc bus voltage to the dc tank voltage of the tank leg, and second clamping means for clamping the resonant dc bus voltage to zero during a resonant period. The ARDCT circuit resonantly brings the dc bus voltage to zero in order to provide a zero-voltage switching opportunity for the inverter, then quickly rebounds the dc bus voltage back to the dc tank voltage after the inverter changes state. The auxiliary switching devices are turned on and off under zero-current conditions. The ARDCT circuit only absorbs ripples of the inverter dc bus current, thus having less current stress. In addition, since the ARDCT circuit is coupled in parallel with the dc power supply and the inverter for merely assisting soft-switching of the inverter without participating in real dc power transmission and power conversion, malfunction and failure of the tank circuit will not affect the functional operation of the inverter; thus a highly reliable converter system is expected.

  19. Improved DC Gun Insulator

    SciTech Connect (OSTI)

    M.L. Neubauer, K.B. Beard, R. Sah, C. Hernandez-Garcia, G. Neil

    2009-05-01

    Many user facilities such as synchrotron light sources and free electron lasers require accelerating structures that support electric fields of 10-100 MV/m, especially at the start of the accelerator chain where ceramic insulators are used for very high gradient DC guns. These insulators are difficult to manufacture, require long commissioning times, and have poor reliability, in part because energetic electrons bury themselves in the ceramic, creating a buildup of charge and causing eventual puncture. A novel ceramic manufacturing process is proposed. It will incorporate bulk resistivity in the region where it is needed to bleed off accumulated charge caused by highly energetic electrons. This process will be optimized to provide an appropriate gradient in bulk resistivity from the vacuum side to the air side of the HV standoff ceramic cylinder. A computer model will be used to determine the optimum cylinder dimensions and required resistivity gradient for an example RF gun application. A ceramic material example with resistivity gradient appropriate for use as a DC gun insulator will be fabricated by glazing using doping compounds and tested.

  20. DC Wafers | Open Energy Information

    Open Energy Info (EERE)

    Wafers Jump to: navigation, search Name: DC Wafers Place: Leon, Spain Product: Spanish manufacturer of multicrystalline silicon wafers. Planning a 30MW wafer slicing line in Leon,...

  1. Interproject Service AB | Open Energy Information

    Open Energy Info (EERE)

    AB Jump to: navigation, search Name: Interproject Service AB Region: Sweden Sector: Marine and Hydrokinetic Website: www.ips-ab.com This company is listed in the Marine and...

  2. Arontis Solar Concentrator AB | Open Energy Information

    Open Energy Info (EERE)

    Arontis Solar Concentrator AB Jump to: navigation, search Name: Arontis Solar Concentrator AB Place: Harnosand, Sweden Zip: SE-871 31 Product: Developer of a medium-concentrating,...

  3. Effpower AB | Open Energy Information

    Open Energy Info (EERE)

    Zip: SE-422 49 Product: Develops, manufactures and markets cost-competitive bipolar batteries based on lead acid chemistry. References: Effpower AB1 This article is a stub. You...

  4. Triple voltage dc-to-dc converter and method

    DOE Patents [OSTI]

    Su, Gui-Jia

    2008-08-05

    A circuit and method of providing three dc voltage buses and transforming power between a low voltage dc converter and a high voltage dc converter, by coupling a primary dc power circuit and a secondary dc power circuit through an isolation transformer; providing the gating signals to power semiconductor switches in the primary and secondary circuits to control power flow between the primary and secondary circuits and by controlling a phase shift between the primary voltage and the secondary voltage. The primary dc power circuit and the secondary dc power circuit each further comprising at least two tank capacitances arranged in series as a tank leg, at least two resonant switching devices arranged in series with each other and arranged in parallel with the tank leg, and at least one voltage source arranged in parallel with the tank leg and the resonant switching devices, said resonant switching devices including power semiconductor switches that are operated by gating signals. Additional embodiments having a center-tapped battery on the low voltage side and a plurality of modules on both the low voltage side and the high voltage side are also disclosed for the purpose of reducing ripple current and for reducing the size of the components.

  5. Bi-Directional DC-DC Converter for PHEV Applications

    SciTech Connect (OSTI)

    Abas Goodarzi

    2011-01-31

    Plug-In Hybrid Electric Vehicles (PHEV) require high power density energy storage system (ESS) for hybrid operation and high energy density ESS for Electric Vehicle (EV) mode range. However, ESS technologies to maximize power density and energy density simultaneously are not commercially feasible. The use of bi-directional DC-DC converter allows use of multiple energy storage, and the flexible DC-link voltages can enhance the system efficiency and reduce component sizing. This will improve fuel consumption, increase the EV mode range, reduce the total weight, reduce battery initial and life cycle cost, and provide flexibility in system design.

  6. Washington DC | OpenEI Community

    Open Energy Info (EERE)

    DC Home Linked Open Data Workshop in Washington, D.C. Description: A group organizing the LOD workshop in Washington, D.C. in fall 2012 A follow-up event to the successful LOD...

  7. D.C. | OpenEI Community

    Open Energy Info (EERE)

    D.C. Home Kyoung's picture Submitted by Kyoung(150) Contributor 6 September, 2012 - 08:51 GRR Update Meeting scheduled for 913 in D.C. D.C. GRR meeting update The next Geothermal...

  8. Good Energies (Washington DC) | Open Energy Information

    Open Energy Info (EERE)

    Good Energies (Washington DC) Name: Good Energies (Washington DC) Address: 1250 24th St., NW, Suite 250 Place: Washington, District of Columbia Zip: 20037 Product: Global investor...

  9. DC Pro Software Tool Suite

    SciTech Connect (OSTI)

    2009-04-01

    This fact sheet describes how DOE's Data Center Energy Profiler (DC Pro) Software Tool Suite and other resources can help U.S. companies identify ways to improve the efficiency of their data centers.

  10. Catalog of DC Appliances and Power Systems

    SciTech Connect (OSTI)

    Garbesi, Karina; Vossos, Vagelis; Shen, Hongxia

    2010-10-13

    This document catalogs the characteristics of current and potential future DC products and power systems.

  11. Light-weight DC to very high voltage DC converter

    DOE Patents [OSTI]

    Druce, Robert L.; Kirbie, Hugh C.; Newton, Mark A.

    1998-01-01

    A DC-DC converter capable of generating outputs of 100 KV without a transformer comprises a silicon opening switch (SOS) diode connected to allow a charging current from a capacitor to flow into an inductor. When a specified amount of charge has flowed through the SOS diode, it opens up abruptly; and the consequential collapsing field of the inductor causes a voltage and current reversal that is steered into a load capacitor by an output diode. A switch across the series combination of the capacitor, inductor, and SOS diode closes to periodically reset the SOS diode by inducing a forward-biased current.

  12. Light-weight DC to very high voltage DC converter

    DOE Patents [OSTI]

    Druce, R.L.; Kirbie, H.C.; Newton, M.A.

    1998-06-30

    A DC-DC converter capable of generating outputs of 100 KV without a transformer comprises a silicon opening switch (SOS) diode connected to allow a charging current from a capacitor to flow into an inductor. When a specified amount of charge has flowed through the SOS diode, it opens up abruptly; and the consequential collapsing field of the inductor causes a voltage and current reversal that is steered into a load capacitor by an output diode. A switch across the series combination of the capacitor, inductor, and SOS diode closes to periodically reset the SOS diode by inducing a forward-biased current. 1 fig.

  13. Sol Voltaics AB | Open Energy Information

    Open Energy Info (EERE)

    Voltaics AB Jump to: navigation, search Name: Sol Voltaics AB Place: Lund, Sweden Zip: 223 70 Sector: Solar Product: QuNano spin-off aimed at developing and commercialising...

  14. Switching coordination of distributed dc-dc converters for highly efficient photovoltaic power plants

    DOE Patents [OSTI]

    Agamy, Mohammed; Elasser, Ahmed; Sabate, Juan Antonio; Galbraith, Anthony William; Harfman Todorovic, Maja

    2014-09-09

    A distributed photovoltaic (PV) power plant includes a plurality of distributed dc-dc converters. The dc-dc converters are configured to switch in coordination with one another such that at least one dc-dc converter transfers power to a common dc-bus based upon the total system power available from one or more corresponding strings of PV modules. Due to the coordinated switching of the dc-dc converters, each dc-dc converter transferring power to the common dc-bus continues to operate within its optimal efficiency range as well as to optimize the maximum power point tracking in order to increase the energy yield of the PV power plant.

  15. DC to DC power converters and methods of controlling the same

    DOE Patents [OSTI]

    Steigerwald, Robert Louis; Elasser, Ahmed; Sabate, Juan Antonio; Todorovic, Maja Harfman; Agamy, Mohammed

    2012-12-11

    A power generation system configured to provide direct current (DC) power to a DC link is described. The system includes a first power generation unit configured to output DC power. The system also includes a first DC to DC converter comprising an input section and an output section. The output section of the first DC to DC converter is coupled in series with the first power generation unit. The first DC to DC converter is configured to process a first portion of the DC power output by the first power generation unit and to provide an unprocessed second portion of the DC power output of the first power generation unit to the output section.

  16. ARM - Campaign Instrument - dc8-nasa

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

    ...strumentsdc8-nasa Comments? We would love to hear from you Send us a note below or call us at 1-888-ARM-DATA. Send Campaign Instrument : NASA DC-8 (DC8-NASA) Instrument Categories ...

  17. What is the deal with DC Microgrids?

    Energy Savers [EERE]

    2015 Acuity Brands What is the deal with DC Microgrids? and why would a Lighting company care? Yan Rodriguez VP Product and Technology 2015 Acuity Brands * Why DC Microgrids? *...

  18. Ecological benefits of dc power transmission

    SciTech Connect (OSTI)

    Kutuzova, N. B.

    2011-05-15

    The environmental effects of dc overhead transmission lines are examined. The major effects of ac and dc transmission lines are compared. Dc lines have advantages compared to ac lines in terms of electrical safety for people under the lines, biological effects, corona losses, and clearance width.

  19. EA-377 DC Energy Texas LLC | Department of Energy

    Energy Savers [EERE]

    7 DC Energy Texas LLC EA-377 DC Energy Texas LLC Order authorizing DC Energy Texas LLC to export electric energy to Mexico. PDF icon EA-377 DC Energy Texas LLC More Documents & ...

  20. PV Enterprise Sweden AB | Open Energy Information

    Open Energy Info (EERE)

    Sweden AB Place: Vilshult, Sweden Zip: 290 62 Product: Swedish manufacturer of photovoltaic modules, connection boxes, and installation equipment. Coordinates: 56.355011,...

  1. AB Tehachapi Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    In Service Owner Coram Energy Developer AB Energy Energy Purchaser Southern California Edison Co Location Tehachapi CA Coordinates 35.053289, -118.268631 Show Map Loading...

  2. DOE - Office of Legacy Management -- Naval Research Laboratory - DC 02

    Office of Legacy Management (LM)

    Research Laboratory - DC 02 FUSRAP Considered Sites Site: NAVAL RESEARCH LABORATORY (DC.02 ) Eliminated from consideration under FUSRAP - Referred to DOD Designated Name: Not Designated Alternate Name: None Location: Washington , D.C. DC.02-4 Evaluation Year: 1987 DC.02-4 Site Operations: Research and development on thermal diffusion. DC.02-4 Site Disposition: Eliminated - No Authority - AEC licensed - Military facility DC.02-4 DC.02-1 Radioactive Materials Handled: Yes Primary Radioactive

  3. Glass Ceramic Dielectrics for DC Bus Capacitors

    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.

  4. SSL Demonstration: Parking Garage Lighting, Washington, DC

    SciTech Connect (OSTI)

    2013-06-01

    GATEWAY program report brief summarizing an SSL parking garage demonstration at the Dept. of Labor headquarters parking garage in Washington, DC.

  5. Simultaneous distribution of AC and DC power

    SciTech Connect (OSTI)

    Polese, Luigi Gentile

    2015-09-15

    A system and method for the transport and distribution of both AC (alternating current) power and DC (direct current) power over wiring infrastructure normally used for distributing AC power only, for example, residential and/or commercial buildings' electrical wires is disclosed and taught. The system and method permits the combining of AC and DC power sources and the simultaneous distribution of the resulting power over the same wiring. At the utilization site a complementary device permits the separation of the DC power from the AC power and their reconstruction, for use in conventional AC-only and DC-only devices.

  6. High voltage DC power supply

    DOE Patents [OSTI]

    Droege, Thomas F.

    1989-01-01

    A high voltage DC power supply having a first series resistor at the output for limiting current in the event of a short-circuited output, a second series resistor for sensing the magnitude of output current, and a voltage divider circuit for providing a source of feedback voltage for use in voltage regulation is disclosed. The voltage divider circuit is coupled to the second series resistor so as to compensate the feedback voltage for a voltage drop across the first series resistor. The power supply also includes a pulse-width modulated control circuit, having dual clock signals, which is responsive to both the feedback voltage and a command voltage, and also includes voltage and current measuring circuits responsive to the feedback voltage and the voltage developed across the second series resistor respectively.

  7. High voltage DC power supply

    DOE Patents [OSTI]

    Droege, T.F.

    1989-12-19

    A high voltage DC power supply having a first series resistor at the output for limiting current in the event of a short-circuited output, a second series resistor for sensing the magnitude of output current, and a voltage divider circuit for providing a source of feedback voltage for use in voltage regulation is disclosed. The voltage divider circuit is coupled to the second series resistor so as to compensate the feedback voltage for a voltage drop across the first series resistor. The power supply also includes a pulse-width modulated control circuit, having dual clock signals, which is responsive to both the feedback voltage and a command voltage, and also includes voltage and current measuring circuits responsive to the feedback voltage and the voltage developed across the second series resistor respectively. 7 figs.

  8. Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Ab Initio Calculations Of Nuclear Reactions And Exotic ...

  9. Network for ab initio Many-body Methods: Development, Education...

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

    Miguel Morales is Prinicipal Investigator on Network for ab initio Many-body Methods: Development, Education and Training. Network for ab initio Many-body Methods: Development,...

  10. DC-based magnetic field controller

    DOE Patents [OSTI]

    Kotter, Dale K.; Rankin, Richard A.; Morgan, John P,.

    1994-01-01

    A magnetic field controller for laboratory devices and in particular to dc operated magnetic field controllers for mass spectrometers, comprising a dc power supply in combination with improvements to a hall probe subsystem, display subsystem, preamplifier, field control subsystem, and an output stage.

  11. DC-based magnetic field controller

    DOE Patents [OSTI]

    Kotter, D.K.; Rankin, R.A.; Morgan, J.P.

    1994-05-31

    A magnetic field controller is described for laboratory devices and in particular to dc operated magnetic field controllers for mass spectrometers, comprising a dc power supply in combination with improvements to a Hall probe subsystem, display subsystem, preamplifier, field control subsystem, and an output stage. 1 fig.

  12. EA-327-A DC Energy, LLC | Department of Energy

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

    DC Energy to export electric energy to Canada. EA-327-A DC Energy.pdf More Documents & Publications Application to Export Electric Energy OE Docket No. EA-327-A DC Energy, LLC...

  13. Washington, D.C. Roundtable Summary | Department of Energy

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

    Washington, D.C. Roundtable Summary Washington, D.C. Roundtable Summary Summary of the DOE Office of Indian Energy roundtable held March 30, 2011, in Washington, D.C. PDF icon ...

  14. EA-351 DC Energy Dakota, LLC | Department of Energy

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

    Order authorizing DC Energy Dakota, LLC to export electric energy to Canada EA-351 DC ... EA-351 DC Energy Dakota, LLC EA-344 Twin Cities Power-Canada, LLC EA-354 Endure Energy, ...

  15. Low Cost, High Temperature, High Ripple Current DC Bus Capacitors...

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

    Low Cost, High Temperature, High Ripple Current DC Bus Capacitors Low Cost, High Temperature, High Ripple Current DC Bus Capacitors 2010 DOE Vehicle Technologies and Hydrogen...

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

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

    Vehicle Testing Reports DC Fast Charge Impacts on Battery Life and Vehicle Performance INL Efficiency and Security Testing of EVSE, DC Fast Chargers, and Wireless Charging Systems

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

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

    INL Efficiency and Security Testing of EVSE, DC Fast Chargers, and Wireless Charging Systems INL Efficiency and Security Testing of EVSE, DC Fast Chargers, and Wireless Charging ...

  18. Maryland DC Virginia Solar Energy Industries Association MDV...

    Open Energy Info (EERE)

    DC Virginia Solar Energy Industries Association MDV SEIA Jump to: navigation, search Name: Maryland-DC-Virginia Solar Energy Industries Association (MDV-SEIA) Place: Bethesda,...

  19. Washington, D.C. and Indiana: Allison Hybrid Technology Achieves...

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

    Washington, D.C. and Indiana: Allison Hybrid Technology Achieves Commercial Success Washington, D.C. and Indiana: Allison Hybrid Technology Achieves Commercial Success August 21,...

  20. Multilevel cascade voltage source inverter with seperate DC sources...

    Office of Scientific and Technical Information (OSTI)

    Multilevel cascade voltage source inverter with seperate DC sources Citation Details In-Document Search Title: Multilevel cascade voltage source inverter with seperate DC sources ...

  1. Multilevel cascade voltage source inverter with seperate DC sources...

    Office of Scientific and Technical Information (OSTI)

    Multilevel cascade voltage source inverter with seperate DC sources Citation Details In-Document Search Title: Multilevel cascade voltage source inverter with seperate DC sources A ...

  2. Report Now Available: DC Microgrids Scoping Study--Estimate of...

    Office of Environmental Management (EM)

    Report Now Available: DC Microgrids Scoping Study--Estimate of Technical and Economic Benefits (March 2015) Report Now Available: DC Microgrids Scoping Study--Estimate of Technical ...

  3. DC High School Science Bowl Regionals

    Broader source: Energy.gov [DOE]

    This event is the Washington, D.C. High School Regional competition for the US National Science Bowl. The regional competition is run by the Office of Economic Impact and Diversity, and the...

  4. Microsoft Word - ivanova-dc.doc

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

    the large, small and very small modes (named here as mode 3, 2, and 1). Figure 7. Mean dimension measured by the 2DC vs. temperature for this study (CEPEX). Vertical bars are...

  5. Improved DC Gun Insulator Assembly

    SciTech Connect (OSTI)

    Sah, R.; Dudas, A.; Neubauer, M. L.; Poelker, M.; Surles-Law, K. E.L.

    2010-05-23

    Many user fa­cil­i­ties such as syn­chrotron ra­di­a­tion light sources and free elec­tron lasers re­quire ac­cel­er­at­ing struc­tures that sup­port elec­tric fields of 10-100 MV/m, es­pe­cial­ly at the start of the ac­cel­er­a­tor chain where ce­ram­ic in­su­la­tors are used for very high gra­di­ent DC guns. These in­su­la­tors are dif­fi­cult to man­u­fac­ture, re­quire long com­mis­sion­ing times, and often ex­hib­it poor re­li­a­bil­i­ty. Two tech­ni­cal ap­proach­es to solv­ing this prob­lem will be in­ves­ti­gat­ed. First­ly, in­vert­ed ce­ram­ics offer so­lu­tions for re­duced gra­di­ents be­tween the elec­trodes and ground. An in­vert­ed de­sign will be pre­sent­ed for 350 kV, with max­i­mum gra­di­ents in the range of 5-10 MV/m. Sec­ond­ly, novel ce­ram­ic man­u­fac­tur­ing pro­cess­es will be stud­ied, in order to pro­tect triple junc­tion lo­ca­tions from emis­sion, by ap­ply­ing a coat­ing with a bulk re­sis­tiv­i­ty. The pro­cess­es for cre­at­ing this coat­ing will be op­ti­mized to pro­vide pro­tec­tion as well as be used to coat a ce­ram­ic with an ap­pro­pri­ate gra­di­ent in bulk re­sis­tiv­i­ty from the vac­u­um side to the air side of an HV stand­off ce­ram­ic cylin­der. Ex­am­ple in­su­la­tor de­signs are being com­put­er mod­elled, and in­su­la­tor sam­ples are being man­u­fac­tured and test­ed

  6. C/O HELP PLLC, 750 SEVENTEETH STREET N.W. SUITE 900 Washington, D.C. 20006 Tel. Tel. Tel. Tel. 202-378-2300

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

    C/O HELP PLLC, 750 SEVENTEETH STREET N.W. SUITE 900 Washington, D.C. 20006 Tel. Tel. Tel. Tel. 202-378-2300 February 27, 2012 Submitted via email to: Brian.Mills@hq.doe.gov Mr. Brian Mills Office of Electricity Delivery and Energy Reliability (OE-20) U.S. Department of Energy 1000 Independence Avenue, SW Washington, DC 20585 Re: Coordination of Federal Authorizations for Electric Transmission Facilities, RIN 1901-AB18 Dear Mr. Mills: On behalf of WIRES (www.wiresgroup.com) I am pleased to submit

  7. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...

    Office of Scientific and Technical Information (OSTI)

    Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction ...

  8. Gallivare PhotoVoltaic AB | Open Energy Information

    Open Energy Info (EERE)

    Gallivare PhotoVoltaic AB Jump to: navigation, search Name: Gallivare PhotoVoltaic AB Place: Gllivare, Sweden Zip: 982 28 Product: Swedish manufacturer of PV modules at its...

  9. Halbach array DC motor/generator

    DOE Patents [OSTI]

    Merritt, B.T.; Dreifuerst, G.R.; Post, R.F.

    1998-01-06

    A new configuration of DC motor/generator is based on a Halbach array of permanent magnets. This motor does not use ferrous materials so that the only losses are winding losses and losses due to bearings and windage. An ``inside-out`` design is used as compared to a conventional motor/generator design. The rotating portion, i.e., the rotor, is on the outside of the machine. The stationary portion, i.e., the stator, is formed by the inside of the machine. The rotor contains an array of permanent magnets that provide a uniform field. The windings of the motor are placed in or on the stator. The stator windings are then ``switched`` or ``commutated`` to provide a DC motor/generator much the same as in a conventional DC motor. The commutation can be performed by mechanical means using brushes or by electronic means using switching circuits. The invention is useful in electric vehicles and adjustable speed DC drives. 17 figs.

  10. Halbach array DC motor/generator

    DOE Patents [OSTI]

    Merritt, Bernard T.; Dreifuerst, Gary R.; Post, Richard F.

    1998-01-01

    A new configuration of DC motor/generator is based on a Halbach array of permanent magnets. This motor does not use ferrous materials so that the only losses are winding losses and losses due to bearings and windage. An "inside-out" design is used as compared to a conventional motor/generator design. The rotating portion, i.e., the rotor, is on the outside of the machine. The stationary portion, i.e., the stator, is formed by the inside of the machine. The rotor contains an array of permanent magnets that provide a uniform field. The windings of the motor are placed in or on the stator. The stator windings are then "switched" or "commutated" to provide a DC motor/generator much the same as in a conventional DC motor. The commutation can be performed by mechanical means using brushes or by electronic means using switching circuits. The invention is useful in electric vehicles and adjustable speed DC drives.

  11. SUBCONTRACT REPORT: DC-DC Converter for Fuel Cell and Hybrid Vehicles

    SciTech Connect (OSTI)

    Marlino, Laura D; Zhu, Lizhi

    2007-07-01

    The goal of this project is to develop and fabricate a 5kW dc-dc converter with a baseline 14V output capability for fuel cell and hybrid vehicles. The major objectives for this dc-dc converter technology are to meet: Higher efficiency (92%); High coolant temperature,e capability (105 C); High reliability (15 Years/150,000miles); Smaller volume (5L); Lower weight (6kg); and Lower cost ($75/kW). The key technical challenge for these converters is the 105 C coolant temperatures. The power switches and magnetics must be designed to sustain these operating temperatures reliably, without a large cost/mass/volume penalty.

  12. Global DC Power System Market Analysis | OpenEI Community

    Open Energy Info (EERE)

    either positive or negative. It can be powered from an AC or DC source. A basic DC power system consists of a transformer, a rectifier, a filter, and a regulator. All these...

  13. Global DC Power System Market Growth | OpenEI Community

    Open Energy Info (EERE)

    either positive or negative. It can be powered from an AC or DC source. A basic DC power system consists of a transformer, a rectifier, a filter, and a regulator. All these...

  14. Global DC Power System Market Space | OpenEI Community

    Open Energy Info (EERE)

    either positive or negative. It can be powered from an AC or DC source. A basic DC power system consists of a transformer, a rectifier, a filter, and a regulator. All these...

  15. Energy Training Session for DC Elementary School Teachers

    Broader source: Energy.gov [DOE]

    Are you an elementary school teacher in Washington, DC, looking for creative ideas to introduce energy curriculum to your students?

  16. Washington DC Regions | U.S. DOE Office of Science (SC)

    Office of Science (SC) Website

    for your school's state, county, city, or district. For more information, please visit the Middle School Coach page. Washington, DC Region Middle School Regional Washington, DC DC...

  17. Washington DC Regions | U.S. DOE Office of Science (SC)

    Office of Science (SC) Website

    school's state, county, city, or district. For more information, please visit the High School Coach page. Washington, DC Region High School Regional Washington, DC Washington, DC...

  18. Q&A: Kristen Psaki of WeatherizeDC

    Broader source: Energy.gov [DOE]

    Roughly 20 percent of carbon emissions come from inefficient homes. The DC Project says it has found a way to mitigate emissions and create jobs, a winning combination. WeatherizeDC is the non-profit’s effort to use a community engagement model to help DC residents find green jobs and live a more energy efficient lifestyle.

  19. EA-377 DC Energy Texas | Department of Energy

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

    7 DC Energy Texas EA-377 DC Energy Texas Order authorizing DC Energy Texas to export electric energy to Mexico. EA-377 DCE Texas Order.pdf (1.96 MB) More Documents & Publications Application to export electric energy OE Docket No. EA-377 Alston&Bird LLP EA-403 Frontera Marketing,

  20. Energy Challenge Two: The WeatherizeDC Campaign

    Broader source: Energy.gov [DOE]

    WeatherizeDC is a campaign of The DC Project, a nonprofit based in Washington, D.C., founded by former leaders of the Obama for America campaign around a mission to advance economic and environmental justice by creating clean energy career opportunities for people who need them most.

  1. Recovery Act State Memos Washington, DC

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

    Washington, DC For questions about DOE's Recovery Act activities, please contact the DOE Recovery Act Clearinghouse: 1-888-DOE-RCVY (888-363-7289), Monday through Friday, 9 a.m. to 7 p.m. Eastern Time https://recoveryclearinghouse.energy.gov/contactUs.htm. All numbers and projects listed as of June 1, 2010 TABLE OF CONTENTS RECOVERY ACT SNAPSHOT................................................................................... 1 FUNDING ALLOCATION

  2. Department.,of Energy Washington; DC'

    Office of Legacy Management (LM)

    ,of Energy Washington; DC' 20585 JAN 1 1 1995 / .,, .- L ., The Honorable Thomas Menino ', 1 City Hall Square Boston, Massachusetts 02201 ,'. " p' ifi.. ' . .' b I,' \ Dear.Mayor.Me$ino: DOE's Formerly Util,ized for identification of sites.used by*DOEfs predecessor' agencies, determining, their current radiological condition and, where it has authority, performing remedial action to cleanup sites to meet current radiologicalprotection requirements.~ A conservative set of.technical

  3. Ab initio non-relativistic spin dynamics

    SciTech Connect (OSTI)

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong; Frisch, Michael J.

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  4. Ab initio multireference in-medium similarity renormalization...

    Office of Scientific and Technical Information (OSTI)

    group calculations of even calcium and nickel isotopes Citation Details In-Document Search Title: Ab initio multireference in-medium similarity renormalization group ...

  5. A High Power Density DC-DC Converter for Distributed PV Architectures

    SciTech Connect (OSTI)

    Mohammed S. Agamy; Song Chi; Ahmed Elasser; Maja Harfman-Todorovic; Yan Jiang; Frank Mueller; Fengfeng Tao

    2012-06-01

    In order to maximize solar energy harvesting capabilities, power converters have to be designed for high efficiency and good MPPT and voltage/current performance. When many converters are used in distributed systems, power density also becomes an important factor as it allows for simpler system integration. In this paper a high power density string dc-dc converter suitable for distributed medium to large scale PV installation is presented. A simple partial power processing topology, implemented with all silicon carbide devices provides high efficiency as well as high power density. A 3.5kW, 100kHz converter is designed and tested to verify the proposed methods.

  6. DC-DC Converter Topology Assessment for Large Scale Distributed Photovoltaic Plant Architectures

    SciTech Connect (OSTI)

    Agamy, Mohammed S; Harfman-Todorovic, Maja; Elasser, Ahmed; Sabate, Juan A; Steigerwald, Robert L; Jiang, Yan; Essakiappan, Somasundaram

    2011-07-01

    Distributed photovoltaic (PV) plant architectures are emerging as a replacement for the classical central inverter based systems. However, power converters of smaller ratings may have a negative impact on system efficiency, reliability and cost. Therefore, it is necessary to design converters with very high efficiency and simpler topologies in order not to offset the benefits gained by using distributed PV systems. In this paper an evaluation of the selection criteria for dc-dc converters for distributed PV systems is performed; this evaluation includes efficiency, simplicity of design, reliability and cost. Based on this evaluation, recommendations can be made as to which class of converters is best fit for this application.

  7. National Press Club Washington, D.C.

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

    Is the Energy Race our new "Sputnik" Moment? National Press Club Washington, D.C. 29 November, 2010 1 October 4, 1957, the Soviet Union placed a 184 pound satellite into orbit. "The Soviet Union now has - in the combined category of scientists and engineers - a greater number than the United States. And it is producing graduates in these fields at a much faster rate ... This trend is disturbing. Indeed, according to my scientific advisers, this is for the American people the most

  8. Fun D.C. Jobs for Physicists

    SciTech Connect (OSTI)

    Clark Cully

    2009-09-30

    Physicists make valuable contributions in a wide variety of careers, including those in Washington. Many national challenges, including energy, innovation, and security, create a demand for technically-competent individuals across government. Clark will discuss some of the many programs in D.C. designed to attract the best and brightest minds, from grad-students to professors, from short-term assignments to whole new careers. These are great opportunities to use your expertise and enrich your knowledge of the broader scientific enterprise, all while serving society.

  9. Discovering chemistry with an ab initio nanoreactor

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

    Wang, Lee-Ping; Titov, Alexey; McGibbon, Robert; Liu, Fang; Pande, Vijay S.; Martínez, Todd J.

    2014-11-02

    Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis frommore » primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.« less

  10. Ab Initio Calculation of the Hoyle State

    SciTech Connect (OSTI)

    Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.

    2011-05-13

    The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago nuclear theorists have not yet uncovered the nature of this state from first principles. In this Letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy.

  11. 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

  12. DC Survey 2013 | National Nuclear Security Administration | (NNSA)

    National Nuclear Security Administration (NNSA)

    Management / Aerial Measuring System DC Survey 2013 DC Background Survey (.zip) DC 2013 survey Related Topics ams Emergency Response Related News Department of Energy's chief risk officer visits Nevada National Security Site NNSA sites prepared for disasters using real-time response management system NNSA emergency response assets highlighted NNSA displays helicopter in Baltimore NNSA to Conduct Aerial Radiation Monitoring Survey over Boston April 17-20

  13. Energy Incentive Programs, Washington DC | Department of Energy

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

    Washington DC Energy Incentive Programs, Washington DC Updated October 2015 What public-purpose-funded energy efficiency programs are available in the District of Columbia? In 2008, the Council of the District of Columbia passed the Clean and Affordable Energy Act (CAEA), establishing the DC Sustainable Energy Utility (DCSEU), whose mission is to provide energy assistance to low-income residents and support energy efficiency and renewable energy programs. The DCSEU, funded by the Sustainable

  14. DC OPC Comments. September 17, 2010 | Department of Energy

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

    OPC Comments. September 17, 2010 DC OPC Comments. September 17, 2010 Comments of the office of peoples counsel, washington DC in response to the department of energy's request for information concerning smart grid issues. DC OPC Comments. September 17, 2010 (104.21 KB) More Documents & Publications Addressing Policy and Logistical Challenges to smart grid Implementation: eMeter Response to Department of Energy RFI Comments of DRSG to DOE Smart Grid RFI: Addressing Policy and Logistical

  15. PowerCentsDC Program Final Report | Department of Energy

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

    PowerCentsDC Program Final Report PowerCentsDC Program Final Report In 2007 the Smart Meter Pilot Program Inc initiated PowerCentsDC to test the reactions and impacts on consumer behavior of smart prices, smart meters, and smart thermostats in the District of Columbia. PowerCentsDC Program Final Report (2.79 MB) More Documents & Publications Guidebook for ARRA Smart Grid Program Metrics and Benefits Interim Report on Customer Acceptance, Retention, and Response to Time-Based Rates from the

  16. Persons Who Received the DC PSC's Emergency Petition and Complaint...

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

    ("DC PSC") Emergency Petition Comments on Department of Energy's Emergency Order To Resume Limited Operation at Mirant's Potomac River Generating Station and Proposed Mirant ...

  17. DC Resistivity Survey (Dipole-Dipole Array) At Coso Geothermal...

    Open Energy Info (EERE)

    Coso Geothermal Area (1977) Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: DC Resistivity Survey (Dipole-Dipole Array) At Coso Geothermal Area...

  18. DC Fast Charge Impacts on Battery Life and Vehicle Performance...

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

    Vehicle Technologies Office Merit Review 2014: DC Fast Charging Effects on Battery Life and EVSE Efficiency and Security Testing AVTA: 2011 Honda CRZ HEV Testing Results AVTA: 2011 ...

  19. DC Resistivity Survey (Schlumberger Array) At Raft River Geothermal...

    Open Energy Info (EERE)

    Raft River Geothermal Area (1974-1975) Jump to: navigation, search GEOTHERMAL ENERGYGeothermal Home Exploration Activity: DC Resistivity Survey (Schlumberger Array) At Raft River...

  20. DC Bus Capacitor Manufacturing Facility for Electric Drive Vehicles

    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.

  1. Washington DC Reliability Requirements and the Need to Operate...

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

    Washington DC Reliability Requirements and the Need to Operate Mirant's Potomac River Generation Station to Support Local Area Reliability (Oak Ridge National Laboratory 2005) ...

  2. Low Cost, High Temperature, High Ripple Current DC Bus Capacitors

    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.

  3. ABS_PDv14.0 beta

    Energy Science and Technology Software Center (OSTI)

    2008-07-30

    ABS_PD stands for Adaptive Background Suppression and Peak Detection algorithm. This algorithm uses an iterative process to simultaneously estimate the background and identify peaks in signals where the bakground is slowly varying relative to the peaks to be detected. This is sone on an automated manner. The algorithm can be applied to many physical processes where the desired signal is superimposed on a background. The main advantage of this algorithm is that the background canmore » be variable and doesn't have to be known. All that is required is that a set of basis function,s capa ble of representing the background, needs to be defined. Depending on the signals to be processed, the basis functions can be as simple as low order polynomials. The current algorithm has polynomials built-in and allows for additional basis functions to be defined by the user. An additional advantage is that the algorithm does not use any derivatives in detection of peaks and thus allows for analysis of noisy data. The noise level in the data is automatically taken into account when setting thresholds for peak detection.« less

  4. Development of a Novel Bi-Directional Isolated Multiple-Input DC-DC Converter

    SciTech Connect (OSTI)

    Li, H.

    2005-10-24

    There is vital need for a compact, lightweight, and efficient energy-storage system that is both affordable and has an acceptable cycle life for the large-scale production of electric vehicles (EVs) and hybrid electric vehicles (HEVs). Most of the current research employs a battery-storage unit (BU) combined with a fuel cell (FC) stack in order to achieve the operating voltage-current point of maximum efficiency for the FC system. A system block diagram is shown in Fig.1.1. In such a conventional arrangement, the battery is sized to deliver the difference between the energy required by the traction drive and the energy supplied by the FC system. Energy requirements can increase depending on the drive cycle over which the vehicle is expected to operate. Peak-power transients result in an increase of losses and elevated temperatures which result in a decrease in the lifetime of the battery. This research will propose a novel two-input direct current (dc) dc to dc converter to interface an additional energy-storage element, an ultracapacitor (UC), which is shown in Fig.1.2. It will assist the battery during transients to reduce the peak-power requirements of the battery.

  5. Read-out electronics for DC squid magnetic measurements

    DOE Patents [OSTI]

    Ganther, Jr., Kenneth R.; Snapp, Lowell D.

    2002-01-01

    Read-out electronics for DC SQUID sensor systems, the read-out electronics incorporating low Johnson noise radio-frequency flux-locked loop circuitry and digital signal processing algorithms in order to improve upon the prior art by a factor of at least ten, thereby alleviating problems caused by magnetic interference when operating DC SQUID sensor systems in magnetically unshielded environments.

  6. Dynamic microscopic theory of fusion using DC-TDHF

    SciTech Connect (OSTI)

    Umar, A. S.; Oberacker, V. E.; Keser, R.; Maruhn, J. A.; Reinhard, P.-G.

    2012-10-20

    The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent applications of DC-TDHF method to fusion of light and heavy systems.

  7. National Small Business Federal Contracting Summit-DC Fall Conference

    Broader source: Energy.gov [DOE]

    The 2014 National Small Business Federal Contracting Summit - DC Fall Conference is presented jointly by the National Association of Small Business Contractors (the Supplier Council of The American Small Business Chamber of Commerce) and the U.S. Women's Chamber of Commerce in Washington DC.

  8. Electric Dipole Transitions Within The Ab initio No-Core Shell...

    Office of Scientific and Technical Information (OSTI)

    Electric Dipole Transitions Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio...

  9. Historical Material Analysis of DC745U Pressure Pads

    SciTech Connect (OSTI)

    Ortiz-Acosta, Denisse

    2012-07-30

    As part of the Enhance Surveillance mission, it is the goal to provide suitable lifetime assessment of stockpile materials. This report is an accumulation of historical publication on the DC745U material and their findings. It is the intention that the B61 LEP program uses this collection of data to further develop their understanding and potential areas of study. DC745U is a commercially available silicone elastomer consisting of dimethyl, methyl-phenyl, and methyl-vinyl siloxane repeat units. Originally, this material was manufactured by Dow Corning as Silastic{reg_sign} DC745U at their manufacturing facility in Kendallville, IN. Recently, Dow Corning shifted this material to the Xiameter{reg_sign} brand product line. Currently, DC745U is available through Xiameter{reg_sign} or Dow Corning's distributor R. D. Abbott Company. DC745U is cured using 0.5 wt% vinyl-specific peroxide curing agent known as Luperox 101 or Varox DBPH-50. This silicone elastomer is used in numerous parts, including two major components (outer pressure pads and aft cap support) in the W80 and as pressure pads on the B61. DC745U is a proprietary formulation, thus Dow Corning provides limited information on its composition and properties. Based on past experience with Dow Corning, DC745U is at risk of formulation changes without notification to the costumer. A formulation change for DC745U may have a significant impact because the network structure is a key variable in determining material properties. The purpose of this report is to provide an overview of historical DC745U studies and identify gaps that need to be addressed in future work. Some of the previous studies include the following: 1. Spectroscopic characterization of raw gum stock. 2. Spectroscopic, thermal, and mechanical studies on cured DC745U. 3. Nuclear Magnetic Resonance (NMR) and solvent swelling studies on DC745U with different crosslink densities. 4. NMR, solvent swelling, thermal, and mechanical studies on thermally aged

  10. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...

    Office of Scientific and Technical Information (OSTI)

    for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction Calculations for Carbon-12 (ESP ...

  11. Spectroscopic signatures of AA' and AB stacking of chemical vapor...

    Office of Scientific and Technical Information (OSTI)

    Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman ...

  12. AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES...

    Office of Scientific and Technical Information (OSTI)

    AND PRESSURES IN THE V-Cr SYSTEM Citation Details In-Document Search Title: AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr SYSTEM You are ...

  13. Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics...

    Office of Scientific and Technical Information (OSTI)

    Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study Citation Details In-Document Search Title: ...

  14. Large-scale ab initio configuration interaction calculations for light

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

    nuclei | Argonne Leadership Computing Facility Large-scale ab initio configuration interaction calculations for light nuclei Authors: Pieter Maris, H Metin Aktulga, Mark A Caprio, Ümit V Çatalyürek, Esmond G Ng, Dossay Oryspayev, Hugh Potter, Erik Saule, Masha Sosonkina, James P Vary, Chao Yang Zheng Zhou In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation

  15. Leveraging GPUs in Ab Initio Nuclear Physics Calculations | Argonne

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

    Leadership Computing Facility Leveraging GPUs in Ab Initio Nuclear Physics Calculations Authors: Dossay Oryspayev, Hugh Potter, Pieter Maris, Masha Sosonkina, James P. Vary, Sven Binder, Angelo Calci, Joachim Langhamme, Robert Roth This paper describes initial steps to leverage accelerators, such as GPUs, in ab initio nuclear physics calculations. Specifically, parallel nuclear structure calculations performed by the MFDn package are considered with selected stages adapted for GPUs. This

  16. Entropy of Liquid Water from Ab Initio Molecular Dynamics | Argonne

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

    Leadership Computing Facility Entropy of Liquid Water from Ab Initio Molecular Dynamics Authors: Zhang, C., Spanu,L., Galli, G. We have computed the entropy of liquid water using a two-phase thermodynamic model and trajectories generated by ab initio molecular dynamics simulations. We present the results obtained with semilocal, hybrid, and van der Waals density functionals. We show that in all cases, at the experimental equilibrium density and at temperatures in the vicinity of 300 K, the

  17. Linked Open Data Workshop in Washington, D.C. | OpenEI Community

    Open Energy Info (EERE)

    Linked Open Data Workshop in Washington, D.C. Home > Linked Open Data Workshop in Washington, D.C. > Posts by term > Linked Open Data Workshop in Washington, D.C. Content Group...

  18. Solar Decathlon at Home in the D.C. Community | Department of...

    Office of Environmental Management (EM)

    at Home in the D.C. Community Solar Decathlon at Home in the D.C. Community December 4, ... were add by DC Habitat after the Solar Decathlon demonstration home was moved to Deanwood. ...

  19. Application to Export Electric Energy OE Docket No. EA-351 DC...

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

    1 DC Energy Dakota, LLC Application to Export Electric Energy OE Docket No. EA-351 DC Energy Dakota, LLC Application from DC Energy Dakota, LLC to export electric energy to Canada...

  20. ARM - Field Campaign - DC-8 Cloud Radar Campaign

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

    govCampaignsDC-8 Cloud Radar Campaign Comments? We would love to hear from you! Send us a note below or call us at 1-888-ARM-DATA. Send Campaign : DC-8 Cloud Radar Campaign 1998.06.16 - 1998.06.28 Lead Scientist : Stephen Sekelsky Data Availability Quick-look images and datalogs are available from http://abyss.ecs.umass.edu/CART98DC8/ Data files are available to interested science team members. Contact Lihua Li (lihua@mirsl.ecs.umass.edu) or Steve Sekelsky (sekelsky@mirsl.ecs.umass.edu). Summary

  1. Implementing the DC Mode in Cosmological Simulations with Supercomoving Variables

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

    Gnedin, Nickolay Y; Kravtsov, Andrey V; Rudd, Douglas H

    2011-06-02

    As emphasized by previous studies, proper treatment of the density fluctuation on the fundamental scale of a cosmological simulation volume - the 'DC mode' - is critical for accurate modeling of spatial correlations on scales ~> 10% of simulation box size. We provide further illustration of the effects of the DC mode on the abundance of halos in small boxes and show that it is straightforward to incorporate this mode in cosmological codes that use the 'supercomoving' variables. The equations governing evolution of dark matter and baryons recast with these variables are particularly simple and include the expansion factor, andmorehence the effect of the DC mode, explicitly only in the Poisson equation.less

  2. The Automotive X Prize rolls into Washington, DC 09/16/10 | Department...

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

    The Automotive X Prize rolls into Washington, DC 091610 The Automotive X Prize rolls into Washington, DC 091610 Addthis ProgressiveXPrizeEventSeptember162010Peraves187mpg...

  3. We Have a Winner - DC High School Regional Science Bowl Competition...

    Office of Environmental Management (EM)

    We Have a Winner - DC High School Regional Science Bowl Competition Held Last Saturday We Have a Winner - DC High School Regional Science Bowl Competition Held Last Saturday ...

  4. Improved DC Gun and Insulator Assembly (Technical Report) | SciTech...

    Office of Scientific and Technical Information (OSTI)

    Improved DC Gun and Insulator Assembly Citation Details In-Document Search Title: Improved DC Gun and Insulator Assembly Many user facilities such as synchrotron radiation light ...

  5. Electrodeposited Nanolaminated CoNiFe Cores for Ultracompact DC-DC Power Conversion

    SciTech Connect (OSTI)

    Kim, J; Kim, M; Herrault, F; Park, JY; Allen, MG

    2015-09-01

    Laminated metallic alloy cores (i.e., alternating layers of thin film metallic alloy and insulating material) of appropriate lamination thickness enable suppression of eddy current losses at high frequencies. Magnetic cores comprised of many such laminations yield substantial overall magnetic volume, thereby enabling high-power operation. Previously, we reported nanolaminated permalloy (Ni-80 Fe-20) cores based on a sequential electrodeposition technique, demonstrating negligible eddy current losses at peak flux densities up to 0.5 T and operating at megahertz frequencies. This paper demonstrates improved performance of nanolaminated cores comprising tens to hundreds of layers of 300-500-nm-thick CoNiFe films that exhibit superior magnetic properties (e.g., higher saturation flux density and lower coercivity) than permalloy. Nanolaminated CoNiFe cores can be operated up to a peak flux density of 0.9 T, demonstrating improved power handling capacity and exhibiting 30% reduced volumetric core loss, attributed to lowered hysteresis losses compared to the nanolaminated permalloy core of the same geometry. Operating these cores in a buck dc-dc power converter at a switching frequency of 1 MHz, the nanolaminated CoNiFe cores achieved a conversion efficiency exceeding 90% at output power levels up to 7 W, compared to an achieved permalloy core conversion efficiency below 86% at 6 W.

  6. DC Bus Capacitor Manufacturing Facility for Electric Drive Vehicles...

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

    0 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. PDF icon apearravt028boan2010...

  7. Radiofrequency amplifier based on a dc superconducting quantum interference device

    DOE Patents [OSTI]

    Hilbert, C.; Martinis, J.M.; Clarke, J.

    1984-04-27

    A low noise radiofrequency amplifer, using a dc SQUID (superconducting quantum interference device) as the input amplifying element. The dc SQUID and an input coil are maintained at superconductivity temperatures in a superconducting shield, with the input coil inductively coupled to the superconducting ring of the dc SQUID. A radiofrequency signal from outside the shield is applied to the input coil, and an amplified radiofrequency signal is developed across the dc SQUID ring and transmitted to exteriorly of the shield. A power gain of 19.5 +- 0.5 dB has been achieved with a noise temperature of 1.0 +- 0.4 K at a frequency of 100 MHz.

  8. Radiofrequency amplifier based on a dc superconducting quantum interference device

    DOE Patents [OSTI]

    Hilbert, Claude; Martinis, John M.; Clarke, John

    1986-01-01

    A low noise radiofrequency amplifier (10), using a dc SQUID (superconducting quantum interference device) as the input amplifying element. The dc SQUID (11) and an input coil (12) are maintained at superconductivity temperatures in a superconducting shield (13), with the input coil (12) inductively coupled to the superconducting ring (17) of the dc SQUID (11). A radiofrequency signal from outside the shield (13) is applied to the input coil (12), and an amplified radiofrequency signal is developed across the dc SQUID ring (17) and transmitted to exteriorly of the shield (13). A power gain of 19.5.+-.0.5 dB has been achieved with a noise temperature of 1.0.+-.0.4 K. at a frequency of 100 MHz.

  9. Fault Detection and Isolation in Low-Voltage DC Distribution...

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

    PDF Document Publication CU2941D-3222D (DC Microgrid) Marketing Summary.pdf (172 KB) ... Small-scale low-voltage distribution systems, such as a microgrid, have many advantages to ...

  10. The War of the Currents: AC vs. DC Power

    Office of Energy Efficiency and Renewable Energy (EERE)

    Nikola Tesla and Thomas Edison played key roles in the War of the Currents. Learn more about AC and DC power -- and how they affect our electricity use today.

  11. National Science Bowl Brings Best and Brightest to DC

    Broader source: Energy.gov [DOE]

    The National Science Bowl Finals in Washington D.C. April 27 to 30 pit 113 high and middle school teams against one another answering questions Jeopardy-style about biology, chemistry, earth science, physics, astronomy, and math.

  12. Washington DC Reliability Requirements and the Need to Operate Mirant's

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

    Potomac River Generation Station to Support Local Area Reliability (Oak Ridge National Laboratory 2005) | Department of Energy Washington DC Reliability Requirements and the Need to Operate Mirant's Potomac River Generation Station to Support Local Area Reliability (Oak Ridge National Laboratory 2005) Washington DC Reliability Requirements and the Need to Operate Mirant's Potomac River Generation Station to Support Local Area Reliability (Oak Ridge National Laboratory 2005) Pursuant to

  13. 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

  14. Memorandum From: Leo Breton, Founder Energy Innovations Washington, DC

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

    From: Leo Breton, Founder Energy Innovations Washington, DC 202-329-6813 Lbreton2000@yahoo.com To: expartecommunications@hq.doe.gov Subj: Complying with DOE's "ex parte communications" requirements Leo Breton, representing Energy Innovations of Washington, DC, a small company engaged in improving the energy efficiency of appliances, automobiles, and HVAC systems, requested a meeting with DOE regarding residential cooktop and range efficiency standards and related test procedures. A

  15. User Science Exhibition March 28-29 in Washington DC

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

    Science Exhibition March 28-29 in Washington DC User Science Exhibition March 28-29 in Washington DC February 17, 2012 by Francesca Verdier This March 28 and 29 the National User Facilities Organization is holding a User Science Exhibition on Capitol Hill. All major DOE facilities will have posters and representatives there. NERSC users are welcome to attend. This event will highlight the significant and important role that scientific user facilities play in science education, economic

  16. Energy Department Completes Cool Roof Installation on DC Headquarters

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

    Building to Save Money by Saving Energy | Department of Energy Completes Cool Roof Installation on DC Headquarters Building to Save Money by Saving Energy Energy Department Completes Cool Roof Installation on DC Headquarters Building to Save Money by Saving Energy December 14, 2010 - 12:00am Addthis Washington - Secretary Steven Chu today announced the completion of a new cool roof installation on the Department of Energy's Headquarters West Building. There was no incremental cost to adding

  17. A High Efficiency DC-DC Converter Topology Suitable for Distributed Large Commercial and Utility Scale PV Systems

    SciTech Connect (OSTI)

    Agamy, Mohammed S; Harfman-Todorovic, Maja; Elasser, Ahmed; Steigerwald, Robert L; Sabate, Juan A; Chi, Song; McCann, Adam J; Zhang, Li; Mueller, Frank

    2012-09-01

    In this paper a DC-DC power converter for distributed photovoltaic plant architectures is presented. The proposed converter has the advantages of simplicity, high efficiency, and low cost. High efficiency is achieved by having a portion of the input PV power directly fed forward to the output without being processed by the converter. The operation of this converter also allows for a simplified maximum power point tracker design using fewer measurements

  18. Hydrogen Funding and the AB 118 Investment Plan

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

    M I S S I O N Hydrogen Funding and the AB 118 Investment Plan Delivering Renewable Hydrogen A Focus on Near-term Applications Workshop Peter F. Ward California Energy Commission November 16, 2009 Palm Springs, California C A L I F O R N I A E N E R G Y C O M M I S S I O N AB 118 Key Provisions * Provides CARB Funding For Two Programs ($80 Million/Yr for 7 ½ Years) - Enhanced Fleet Modernization - Air Quality Improvement Program * Provides CEC Funding For Alternative and Renewable Fuel and

  19. DOE - Office of Legacy Management -- National Bureau of Standards - DC 01

    Office of Legacy Management (LM)

    Bureau of Standards - DC 01 FUSRAP Considered Sites Site: NATIONAL BUREAU OF STANDARDS (DC.01) Eliminated from consideration under FUSRAP Designated Name: Not Designated Alternate Name: None Location: Van Ness Street , Washington , D.C. DC.01-1 Evaluation Year: 1987 DC.01-2 DC.01-3 Site Operations: Performed quality analysis lab work for the MED during the 1940s; decontamination efforts were completed in 1952 and the building was demolished in 1976 DC.01-3 Site Disposition: Eliminated -

  20. DC Microgrids Scoping Study. Estimate of Technical and Economic Benefits

    SciTech Connect (OSTI)

    Backhaus, Scott N.; Swift, Gregory William; Chatzivasileiadis, Spyridon; Tschudi, William; Glover, Steven; Starke, Michael; Wang, Jianhui; Yue, Meng; Hammerstrom, Donald

    2015-03-23

    Microgrid demonstrations and deployments are expanding in US power systems and around the world. Although goals are specific to each site, these microgrids have demonstrated the ability to provide higher reliability and higher power quality than utility power systems and improved energy utilization. The vast majority of these microgrids are based on AC power transfer because this has been the traditionally dominant power delivery scheme. Independently, manufacturers, power system designers and researchers are demonstrating and deploying DC power distribution systems for applications where the end-use loads are natively DC, e.g., computers, solid-state lighting, and building networks. These early DC applications may provide higher efficiency, added flexibility, reduced capital costs over their AC counterparts. Further, when onsite renewable generation, electric vehicles and storage systems are present, DC-based microgrids may offer additional benefits. Early successes from these efforts raises a question - can a combination of microgrid concepts and DC distribution systems provide added benefits beyond what has been achieved individually?

  1. Towards SiC Surface Functionalization: An Ab Initio Study

    SciTech Connect (OSTI)

    Cicero, G; Catellani, A

    2005-01-28

    We present a microscopic model of the interaction and adsorption mechanism of simple organic molecules on SiC surfaces as obtained from ab initio molecular dynamics simulations. Our results open the way to functionalization of silicon carbide, a leading candidate material for bio-compatible devices.

  2. An integrated flyback converter for DC uninterruptible power supply

    SciTech Connect (OSTI)

    Ma, K.W.; Lee, Y.S.

    1996-03-01

    An integrated flyback converter performing the combined functions of uninterruptible power supply (UPS) and switch-mode power supply (SMPS) is presented. This converter has a high voltage main power input and a low voltage backup battery input. DC output is obtained form the main input via a flyback converter during normal operation and from the backup battery via another flyback converter when input power fails. High conversion efficiency is achieved in normal, backup, and charging modes as there is only a single dc-dc conversion in each mode. The converter circuit is very simple, with two switching transistors, a relay for mode switching, and a single magnetic structure only. This new design offers substantial improvement in efficiency, size, and cost over the conventional cascade of UPS and SMPS due to single voltage conversion, high frequency switching, and removal of design redundancy. The operation, design, analysis, and experimental results of the converter are presented.

  3. Nuclear magnetic resonance experiments with dc SQUID amplifiers

    SciTech Connect (OSTI)

    Heaney, M.B. . Dept. of Physics Lawrence Berkeley Lab., CA )

    1990-11-01

    The development and fabrication of dc SQUIDs (Superconducting QUantum Interference Devices) with Nb/Al{sub 2}O{sub 3}/Nb Josephson junctions is described. A theory of the dc SQUID as a radio-frequency amplifier is presented, with an optimization strategy that accounts for the loading and noise contributions of the postamplifier and maximizes the signal-to-noise ratio of the total system. The high sensitivity of the dc SQUID is extended to high field NMR. A dc SQUID is used as a tuned radio-frequency amplifier to detect pulsed nuclear magnetic resonance at 32 MHz from a metal film in a 3.5 Tesla static field. A total system noise temperature of 11 K has been achieved, at a bath temperature of 4.2 K. The minimum number of nuclear Bohr magnetons observable from a free precession signal after a single pulse is about 2 {times} 10{sup 17} in a bandwidth of 25 kHz. In a separate experiment, a dc SQUID is used as a rf amplifier in a NQR experiment to observe a new resonance response mechanism. The net electric polarization of a NaClO{sub 3} crystal due to the precessing electric quadrupole moments of the Cl nuclei is detected at 30 MHz. The sensitivity of NMR and NQR spectrometers using dc SQUID amplifiers is compared to the sensitivity of spectrometers using conventional rf amplifiers. A SQUID-based spectrometer has a voltage sensitivity which is comparable to the best achieved by a FET-based spectrometer, at these temperatures and operating frequencies.

  4. Graphite electrode DC arc furnace. Innovative technology summary report

    SciTech Connect (OSTI)

    1999-05-01

    The Graphite Electrode DC Arc Furnace (DC Arc) is a high-temperature thermal process, which has been adapted from a commercial technology, for the treatment of mixed waste. A DC Arc Furnace heats waste to a temperature such that the waste is converted into a molten form that cools into a stable glassy and/or crystalline waste form. Hazardous organics are destroyed through combustion or pyrolysis during the process and the majority of the hazardous metals and radioactive components are incorporated in the molten phase. The DC Arc Furnace chamber temperature is approximately 593--704 C and melt temperatures are as high as 1,500 C. The DC Arc system has an air pollution control system (APCS) to remove particulate and volatiles from the offgas. The advantage of the DC Arc is that it is a single, high-temperature thermal process that minimizes the need for multiple treatment systems and for extensive sorting/segregating of large volumes of waste. The DC Arc has the potential to treat a wide range of wastes, minimize the need for sorting, reduce the final waste volumes, produce a leach resistant waste form, and destroy organic contaminants. Although the DC arc plasma furnace exhibits great promise for treating the types of mixed waste that are commonly present at many DOE sites, several data and technology deficiencies were identified by the Mixed Waste Focus Area (MWFA) regarding this thermal waste processing technique. The technology deficiencies that have been addressed by the current studies include: establishing the partitioning behavior of radionuclides, surrogates, and hazardous metals among the product streams (metal, slag, and offgas) as a function of operating parameters, including melt temperature, plenum atmosphere, organic loading, chloride concentration, and particle size; demonstrating the efficacy of waste product removal systems for slag and metal phases; determining component durability through test runs of extended duration, evaluating the effect of

  5. Production EVSE Fact Sheet: DC Fast Charger: Hasetec

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

    ProGrAM Production EVSE Fact Sheet: DC Fast Charger: Hasetec Specifcations Grid connection Hardwired Connector type CHAdeMo Approximate size (H x W x D inches) 38 x 69 x 21 Charge level DC Fast Charge Input voltage 480 VAC - 3 Phase Isolation Transformer 1 75 kVA Maximum input current 2 120 Amp Test Conditions Test date 10/23/2012 Supply frequency (Hz) 60 Initial ambient temperature (°F) 85 Vehicle Charged Make and model 2011 Nissan Leaf Battery type Li-ion Initial Leaf ESS State of Charge 3 9%

  6. DC Fast Charging at the Workplace | Department of Energy

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

    DC Fast Charging at the Workplace DC Fast Charging at the Workplace Most employers offering plug-in electric vehicle (PEV) charging install Level 1 or Level 2 charging stations, but there are some cases where employers may want to consider installing DCFC. Level 1 and Level 2 charging can meet the needs of most employees that are parked during an average workday. During one hour of charging, Level 1 charging can replenish 2 to 5 miles of range and Level 2 charging can add about 10-20 miles of

  7. DC Students Take On Regional Science Bowl Competition | Department of

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

    Energy DC Students Take On Regional Science Bowl Competition DC Students Take On Regional Science Bowl Competition March 10, 2014 - 4:47pm Addthis The high school regional science bowl competition was held on Saturday, February 22, 2014 at the U.S. Department of Energy. The winning team was Woodrow Wilson High School. The high school regional science bowl competition was held on Saturday, February 22, 2014 at the U.S. Department of Energy. The winning team was Woodrow Wilson High School.

  8. High voltage dc-dc converter with dynamic voltage regulation and decoupling during load-generated arcs

    DOE Patents [OSTI]

    Shimer, Daniel W.; Lange, Arnold C.

    1995-01-01

    A high-power power supply produces a controllable, constant high voltage output under varying and arcing loads. The power supply includes a voltage regulator, an inductor, an inverter for producing a high frequency square wave current of alternating polarity, an improved inverter voltage clamping circuit, a step up transformer, an output rectifier for producing a dc voltage at the output of each module, and a current sensor for sensing output current. The power supply also provides dynamic response to varying loads by controlling the voltage regulator duty cycle and circuitry is provided for sensing incipient arc currents at the output of the power supply to simultaneously decouple the power supply circuitry from the arcing load. The power supply includes a plurality of discrete switching type dc--dc converter modules.

  9. High voltage dc--dc converter with dynamic voltage regulation and decoupling during load-generated arcs

    DOE Patents [OSTI]

    Shimer, D.W.; Lange, A.C.

    1995-05-23

    A high-power power supply produces a controllable, constant high voltage output under varying and arcing loads. The power supply includes a voltage regulator, an inductor, an inverter for producing a high frequency square wave current of alternating polarity, an improved inverter voltage clamping circuit, a step up transformer, an output rectifier for producing a dc voltage at the output of each module, and a current sensor for sensing output current. The power supply also provides dynamic response to varying loads by controlling the voltage regulator duty cycle and circuitry is provided for sensing incipient arc currents at the output of the power supply to simultaneously decouple the power supply circuitry from the arcing load. The power supply includes a plurality of discrete switching type dc--dc converter modules. 5 Figs.

  10. Electric Dipole Transitions Within The Ab initio No-Core Shell...

    Office of Scientific and Technical Information (OSTI)

    Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio No-Core Shell Model With ...

  11. Recovery Act: Integrated DC-DC Conversion for Energy-Efficient Multicore Processors

    SciTech Connect (OSTI)

    Shepard, Kenneth L

    2013-03-31

    In this project, we have developed the use of thin-film magnetic materials to improve in energy efficiency of digital computing applications by enabling integrated dc-dc power conversion and management with on-chip power inductors. Integrated voltage regulators also enables fine-grained power management, by providing dynamic scaling of the supply voltage in concert with the clock frequency of synchronous logic to throttle power consumption at periods of low computational demand. The voltage converter generates lower output voltages during periods of low computational performance requirements and higher output voltages during periods of high computational performance requirements. Implementation of integrated power conversion requires high-capacity energy storage devices, which are generally not available in traditional semiconductor processes. We achieve this with integration of thin-film magnetic materials into a conventional complementary metal-oxide-semiconductor (CMOS) process for high-quality on-chip power inductors. This project includes a body of work conducted to develop integrated switch-mode voltage regulators with thin-film magnetic power inductors. Soft-magnetic materials and inductor topologies are selected and optimized, with intent to maximize efficiency and current density of the integrated regulators. A custom integrated circuit (IC) is designed and fabricated in 45-nm CMOS silicon-on-insulator (SOI) to provide the control system and power-train necessary to drive the power inductors, in addition to providing a digital load for the converter. A silicon interposer is designed and fabricated in collaboration with IBM Research to integrate custom power inductors by chip stacking with the 45-nm CMOS integrated circuit, enabling power conversion with current density greater than 10A/mm2. The concepts and designs developed from this work enable significant improvements in performance-per-watt of future microprocessors in servers, desktops, and mobile

  12. Electrostatic coalescence system with independent AC and DC hydrophilic electrodes

    DOE Patents [OSTI]

    Hovarongkura, A. David; Henry, Jr., Joseph D.

    1981-01-01

    An improved electrostatic coalescence system is provided in which independent AC and DC hydrophilic electrodes are employed to provide more complete dehydration of an oil emulsion. The AC field is produced between an AC electrode array and the water-oil interface wherein the AC electrode array is positioned parallel to the interface which acts as a grounded electrode. The emulsion is introduced into the AC field in an evenly distributed manner at the interface. The AC field promotes drop-drop and drop-interface coalescence of the water phase in the entering emulsion. The continuous oil phase passes upward through the perforated AC electrode array and enters a strong DC field produced between closely spaced DC electrodes in which small dispersed droplets of water entrained in the continuous phase are removed primarily by collection at hydrophilic DC electrodes. Large droplets of water collected by the electrodes migrate downward through the AC electrode array to the interface. All phase separation mechanisms are utilized to accomplish more complete phase separation.

  13. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

    Hupin, G.; Quaglioni, S.; Navratil, P.

    2012-10-20

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. Above all nuclear scattering and reactions, which require the solution of the many-body quantum-mechanical problem in the continuum, represent an extraordinary theoretical as well as computational challenge for ab initio approaches. The ab initio No-Core Shell Model/Resonating-Group Method (NCSM/RGM) complements a microscopic cluster technique with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach is capable of describing simultaneously both bound and scattering states in light nuclei. Recent applications to light nuclei scattering and fusion reactions relevant to energy production in stars and Earth based fusion facilities, such as the deuterium-{sup 3}He fusion, are presented. Progress toward the inclusion of the three nucleon force into the formalism is outlined.

  14. Prediction of bulk properties using high accuracy ab initio methods

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

    interfaced with dynamical calculations | Argonne Leadership Computing Facility George Schoendorff, Iowa State University 1,024 water molecules in a lattice configuration Credits: George Schoendorff, Iowa State University Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations PI Name: Theresa Windus PI Email: theresa@fi.ameslab.gov Institution: Iowa State University Allocation Program: INCITE Allocation Hours at ALCF: 8 Million Year: 2010

  15. Prediction of bulk properties using high accuracy ab initio methods

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

    interfaced with dynamical calculations | Argonne Leadership Computing Facility Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations PI Name: Theresa Windus PI Email: theresa@fi.ameslab.gov Institution: Iowa State University Allocation Program: INCITE Allocation Hours at ALCF: 10,000,000 Year: 2011 Research Domain: Chemistry Unprecedented accuracy will be used to gain insight into properties of large systems. This research has broad

  16. Testing the density matrix expansion against ab initio calculations of

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

    trapped neutron drops | Argonne Leadership Computing Facility Testing the density matrix expansion against ab initio calculations of trapped neutron drops Authors: Bogner, S., Furnstahl, R.J., Hergert, H., Kortelainen, M., Maris, P., Stoitsov, M., Vary, J.P. Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron

  17. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    SciTech Connect (OSTI)

    Draayer, Jerry P.

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  18. Global DC Power System Market Trends, Analysis 2015-2019 | OpenEI...

    Open Energy Info (EERE)

    either positive or negative. It can be powered from an AC or DC source. A basic DC power system consists of a transformer, a rectifier, a filter, and a regulator. All these...

  19. Global DC Power System Market Key Vendors | OpenEI Community

    Open Energy Info (EERE)

    either positive or negative. It can be powered from an AC or DC source. A basic DC power system consists of a transformer, a rectifier, a filter, and a regulator. All these...

  20. GRR Update Meeting scheduled for 9/13 in D.C. | OpenEI Community

    Open Energy Info (EERE)

    GRR Update Meeting scheduled for 913 in D.C. Home > Blogs > Kyoung's blog Kyoung's picture Submitted by Kyoung(150) Contributor 6 September, 2012 - 08:51 D.C. GRR meeting update...

  1. Logan Daum > Analyst - DC Energy > Center Alumni > The Energy Materials

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

    Center at Cornell Logan Daum Analyst - DC Energy lrd56@cornell.edu Formerly a graduate student with the Fennie Group, Logan joined DC Energy in June of 2013.

  2. Smartgrid EV Communication module (SpEC) SAE DC Charging Digital...

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

    DC fast charging enables rapid recharging of electric vehicles along heavy traffic corridors and at public stations. A DC fast charge can add 60 to 80 miles of range to an EV in ...

  3. Interviews in Washington, DC for Albert Einstein Fellowship Semi-Finalists

    Broader source: Energy.gov [DOE]

    Selected semi-finalists in the Albert Einstein Distinguished Educator Fellowship are invited to DC for interviews.

  4. Proceedings of the National Hydrogen Energy Roadmap Workshop: Washington, DC; April 2-3, 2002

    Office of Energy Efficiency and Renewable Energy (EERE)

    Summary of the Proceedings of the National Hydrogen Energy Roadmap Workshop held April 2-3, 2002 in Washington, DC.

  5. Demonstration of LED Retrofit Lamps at the Smithsonian Art Museum, Washington, DC

    SciTech Connect (OSTI)

    Miller, N. J.; Rosenfeld, S. M.

    2012-06-01

    GATEWAY program report on a demonstration of LED retrofit lamps at the Smithsonian American Art Museum in Washington, DC.

  6. DC photogun vacuum characterization through photocathode lifetime studies

    SciTech Connect (OSTI)

    Marcy Stutzman; Joseph Grames; Matt Poelker; Kenneth Surles-Law; Philip Adderley

    2007-07-02

    Excellent vacuum is essential for long photocathode lifetimes in DC high voltage photoelectron guns. Vacuum Research at Thomas Jefferson National Accelerator Facility has focused on characterizing the existing vacuum systems at the CEBAF polarized photoinjector and on quantifying improvements for new systems. Vacuum chamber preprocessing, full activation of NEG pumps and NEG coating the chamber walls should improve the vacuum within the electron gun, however, pressure measurement is difficult at pressures approaching the extreme-high-vacuum (XHV) region and extractor gauge readings are not significantly different between the improved and original systems. The ultimate test of vacuum in a DC high voltage photogun is the photocathode lifetime, which is limited by the ionization and back-bombardment of residual gasses. Discussion will include our new load-locked gun design as well as lifetime measurements in both our operational and new photo-guns, and the correlations between measured vacuum and lifetimes will be investigated.

  7. Multilevel cascade voltage source inverter with seperate DC sources

    DOE Patents [OSTI]

    Peng, Fang Zheng (Knoxville, TN); Lai, Jih-Sheng (Blacksburg, VA)

    2002-01-01

    A multilevel cascade voltage source inverter having separate DC sources is described herein. This inverter is applicable to high voltage, high power applications such as flexible AC transmission systems (FACTS) including static VAR generation (SVG), power line conditioning, series compensation, phase shifting and voltage balancing and fuel cell and photovoltaic utility interface systems. The M-level inverter consists of at least one phase wherein each phase has a plurality of full bridge inverters equipped with an independent DC source. This inverter develops a near sinusoidal approximation voltage waveform with only one switching per cycle as the number of levels, M, is increased. The inverter may have either single-phase or multi-phase embodiments connected in either wye or delta configurations.

  8. Multilevel cascade voltage source inverter with separate DC sources

    DOE Patents [OSTI]

    Peng, F.Z.; Lai, J.S.

    1997-06-24

    A multilevel cascade voltage source inverter having separate DC sources is described herein. This inverter is applicable to high voltage, high power applications such as flexible AC transmission systems (FACTS) including static VAR generation (SVG), power line conditioning, series compensation, phase shifting and voltage balancing and fuel cell and photovoltaic utility interface systems. The M-level inverter consists of at least one phase wherein each phase has a plurality of full bridge inverters equipped with an independent DC source. This inverter develops a near sinusoidal approximation voltage waveform with only one switching per cycle as the number of levels, M, is increased. The inverter may have either single-phase or multi-phase embodiments connected in either wye or delta configurations. 15 figs.

  9. Multilevel cascade voltage source inverter with seperate DC sources

    DOE Patents [OSTI]

    Peng, Fang Zheng; Lai, Jih-Sheng

    2001-04-03

    A multilevel cascade voltage source inverter having separate DC sources is described herein. This inverter is applicable to high voltage, high power applications such as flexible AC transmission systems (FACTS) including static VAR generation (SVG), power line conditioning, series compensation, phase shifting and voltage balancing and fuel cell and photovoltaic utility interface systems. The M-level inverter consists of at least one phase wherein each phase has a plurality of full bridge inverters equipped with an independent DC source. This inverter develops a near sinusoidal approximation voltage waveform with only one switching per cycle as the number of levels, M, is increased. The inverter may have either single-phase or multi-phase embodiments connected in either wye or delta configurations.

  10. Multilevel cascade voltage source inverter with seperate DC sources

    DOE Patents [OSTI]

    Peng, Fang Zheng; Lai, Jih-Sheng

    1997-01-01

    A multilevel cascade voltage source inverter having separate DC sources is described herein. This inverter is applicable to high voltage, high power applications such as flexible AC transmission systems (FACTS) including static VAR generation (SVG), power line conditioning, series compensation, phase shifting and voltage balancing and fuel cell and photovoltaic utility interface systems. The M-level inverter consists of at least one phase wherein each phase has a plurality of full bridge inverters equipped with an independent DC source. This inverter develops a near sinusoidal approximation voltage waveform with only one switching per cycle as the number of levels, M, is increased. The inverter may have either single-phase or multi-phase embodiments connected in either wye or delta configurations.

  11. A Segmented Drive System with a Small DC Bus Capacitor | Department of

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

    Energy apep_08_su.pdf (346.73 KB) More Documents & Publications A Segmented Drive Inverter Topology with a Small DC Bus Capacitor A Segmented Drive Inverter Topology with a Small DC Bus Capacitor A Segmented Drive Inverter Topology with a Small DC Bus Capacitor

  12. Modeling Microinverters and DC Power Optimizers in PVWatts

    SciTech Connect (OSTI)

    MacAlpine, S.; Deline, C.

    2015-02-01

    Module-level distributed power electronics including microinverters and DC power optimizers are increasingly popular in residential and commercial PV systems. Consumers are realizing their potential to increase design flexibility, monitor system performance, and improve energy capture. It is becoming increasingly important to accurately model PV systems employing these devices. This document summarizes existing published documents to provide uniform, impartial recommendations for how the performance of distributed power electronics can be reflected in NREL's PVWatts calculator (http://pvwatts.nrel.gov/).

  13. dc-plasma-sprayed electronic-tube device

    DOE Patents [OSTI]

    Meek, T.T.

    1982-01-29

    An electronic tube and associated circuitry which is produced by dc plasma arc spraying techniques is described. The process is carried out in a single step automated process whereby both active and passive devices are produced at very low cost. The circuitry is extremely reliable and is capable of functioning in both high radiation and high temperature environments. The size of the electronic tubes produced are more than an order of magnitude smaller than conventional electronic tubes.

  14. Synthesis of silicon nanotubes by DC arc plasma method

    SciTech Connect (OSTI)

    Tank, C. M.; Bhoraskar, S. V.; Mathe, V. L.

    2012-06-05

    Plasma synthesis is a novel technique of synthesis of nanomaterials as they provide high rate of production and promote metastable reactions. Very thin walled silicon nanotubes were synthesized in a DC direct arc thermal plasma reactor. The effect of parameters of synthesis i.e. arc current and presence of hydrogen on the morphology of Si nanoparticles is reported. Silicon nanotubes were characterized by Transmission Electron Microscopy (TEM), Local Energy Dispersive X-ray analysis (EDAX), and Scanning Tunneling Microscopy (STM).

  15. DC Microgrids Scoping Study: Estimate of Technical and Economic Benefits

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

    (March 2015) | Department of Energy Microgrids Scoping Study: Estimate of Technical and Economic Benefits (March 2015) DC Microgrids Scoping Study: Estimate of Technical and Economic Benefits (March 2015) Microgrid demonstrations and deployments have shown the ability of microgrids to provide higher reliability and higher power quality than utility power systems and improved energy utilization. The vast majority of these microgrids are based on AC power, but some manufacturers, power system

  16. Simultaneous distribution of AC and DC power - Energy Innovation Portal

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

    Electricity Transmission Electricity Transmission Early Stage R&D Early Stage R&D Find More Like This Return to Search Simultaneous distribution of AC and DC power National Renewable Energy Laboratory Contact NREL About This Technology Technology Marketing Summary According to the U.S. Energy Information Administration's 2010 International Energy Outlook, solar energy is expected to grow globally by 12.7% per year until 2035; more than any other renewable energy source. The growth of

  17. The Use of DC Glow Discharges as Undergraduate Educational Tools

    SciTech Connect (OSTI)

    Stephanie A. Wissel and Andrew Zwicker, Jerry Ross, and Sophia Gershman

    2012-10-09

    Plasmas have a beguiling way of getting students excited and interested in physics. We argue that plasmas can and should be incorporated into the undergraduate curriculum as both demonstrations and advanced investigations of electromagnetism and quantum effects. Our device, based on a direct current (DC) glow discharge tube, allows for a number of experiments into topics such as electrical breakdown, spectroscopy, magnetism, and electron temperature.

  18. UNITED STATES DEPARTMENT OF ENERGY Washington, D.C.

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

    Before the UNITED STATES DEPARTMENT OF ENERGY Washington, D.C. In the Matter of Request for Information ) Regarding Reducing Regulatory Burden ) ''Regulatory Burden RFI" 5 CFR Chapter XXII ) 10 CFR Chapters II, III, and X ) COMMENTS OF THE CONSUMER ELECTRONICS ASSOCIATION Introduction The Consumer Electronics Association (CEA) is the preeminent trade association promoting growth in the $285 billion U.S. consumer electronics industry. CEA represents more than 2,000 corporate members involved

  19. Labor-Management Roundtable Forrestal Building, Washington, DC

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

    Labor-Management Roundtable Forrestal Building, Washington, DC June 27, 2014 10:00 - 11:30 AM (EST) 7E-069 AGENDA Reciprocity Certification Presentation Plaque Presentation by Secretary of Energy Introductory Remarks Ernest J. Moniz, Secretary of Energy Roundtable Remarks/Discussion Union Leadership Closing Remarks Ernest J. Moniz, Secretary of Energy This meeting is about hearing the concerns of the Unions on Safety, Operations, and Communications. Representatives of DOE contractor employees

  20. Better Buildings Summit Kicks off in Washington, DC

    Broader source: Energy.gov [DOE]

    The 2016 Better Buildings Summit kicked off today in Washington, DC, bringing together leading organizations across key sectors to showcase solutions to cut energy intensity in their buildings portfolio-wide by 20% over the next ten years. During this three day event, partners and stakeholders will exchange best practices, highlight demonstrated market solutions and discuss future opportunities for greater energy efficiency in America’s homes and buildings.

  1. Ab initio Study of He Stability in hcp-Ti

    SciTech Connect (OSTI)

    Dai, Yunya; Yang, Li; Peng, SM; Long, XG; Gao, Fei; Zu, Xiaotao T.

    2010-12-20

    The stability of He in hcp-Ti was studied using ab initio method based on density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms has been used to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.

  2. Ab-initio study of transition metal hydrides

    SciTech Connect (OSTI)

    Sharma, Ramesh; Shukla, Seema Dwivedi, Shalini Sharma, Yamini

    2014-04-24

    We have performed ab initio self consistent calculations based on Full potential linearized augmented plane wave (FP-LAPW) method to investigate the optical and thermal properties of yttrium hydrides. From the band structure and density of states, the optical absorption spectra and specific heats have been calculated. The band structure of Yttrium metal changes dramatically due to hybridization of Y sp orbitals with H s orbitals and there is a net charge transfer from metal to hydrogen site. The electrical resistivity and specific heats of yttrium hydrides are lowered but the thermal conductivity is slightly enhanced due to increase in scattering from hydrogen sites.

  3. Multiphase soft switched DC/DC converter and active control technique for fuel cell ripple current elimination

    DOE Patents [OSTI]

    Lai, Jih-Sheng; Liu, Changrong; Ridenour, Amy

    2009-04-14

    DC/DC converter has a transformer having primary coils connected to an input side and secondary coils connected to an output side. Each primary coil connects a full-bridge circuit comprising two switches on two legs, the primary coil being connected between the switches on each leg, each full-bridge circuit being connected in parallel wherein each leg is disposed parallel to one another, and the secondary coils connected to a rectifying circuit. An outer loop control circuit that reduces ripple in a voltage reference has a first resistor connected in series with a second resistor connected in series with a first capacitor which are connected in parallel with a second capacitor. An inner loop control circuit that reduces ripple in a current reference has a third resistor connected in series with a fourth resistor connected in series with a third capacitor which are connected in parallel with a fourth capacitor.

  4. Application to Export Electric Energy OE Docket No. EA-351 DC Energy

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

    Dakota, LLC | Department of Energy 1 DC Energy Dakota, LLC Application to Export Electric Energy OE Docket No. EA-351 DC Energy Dakota, LLC Application from DC Energy Dakota, LLC to export electric energy to Canada Application to Export Electric Energy OE Docket No. EA-351 DC Energy Dakota, LLC (185.5 KB) More Documents & Publications EA-351 DC Energy Dakota, LLC Application to export electric energy OE Docket No. EA-210-B PPL EnergyPlus, LLC Application to Export Electric Energy OE

  5. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogs of Ca-based hydrated carbonates monohydrocalcite and ikaite which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  6. Three-cluster dynamics within an ab initio framework

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

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

    2013-09-26

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

  7. Design and Performance of the Cornell ERL DC Photoemission Gun

    SciTech Connect (OSTI)

    Smolenski, K.; Bazarov, I.; Dunham, B.; Li, H.; Li, Y.; Liu, X.; Ouzounov, D.; Sinclair, C.

    2009-08-04

    Cornell University is planning to build an Energy Recovery Linac (ERL) X-ray facility. For an ERL, it is well known that the x-ray beam brightness for the users is mainly determined by the initial electron beam emittance provided by the injector. To address technical challenges of producing very low emittance beams at high average current as required for an ERL, Cornell University has proposed a prototype injector with 5-15 MeV beam energy, 100 mA maximum average current and 77 pC/bunch. In this article, we describe the design, construction and initial results for a DC photoemission gun now under operation.

  8. Hardwired Control Changes For NSTX DC Power Feeds

    SciTech Connect (OSTI)

    Ramakrishnan, S.

    2013-06-28

    The National Spherical Torus Experiment (NSTX) has been designed and installed in the existing facilities at Princeton Plasma Physics Laboratory (PPPL). Most of the hardware, plant facilities, auxiliary sub-systems, and power systems originally used for the Tokamak Fusion Test Reactor (TFTR) have been used with suitable modifications to reflect NSTX needs. The original TFTR Hardwired Control System (HCS) with electromechanical relays was used for NSTX DC Power loop control and protection during NSTX operations. As part of the NSTX Upgrade, the HCS is being changed to a PLC-based system with the same control logic. This paper gives a description of the changeover to the new PLC-based system __________________________________________________

  9. Heteroepitaxial Ge-on-Si by DC magnetron sputtering

    SciTech Connect (OSTI)

    Steglich, Martin; Schrempel, Frank; Fchsel, Kevin; Kley, Ernst-Bernhard; Patzig, Christian; Berthold, Lutz; Hche, Thomas; Tnnermann, Andreas; Fraunhofer Institute for Applied Optics and Precision Engineering IOF, Albert-Einstein-Str. 7, 07745 Jena

    2013-07-15

    The growth of Ge on Si(100) by DC Magnetron Sputtering at various temperatures is studied by Spectroscopic Ellipsometry and Transmission Electron Microscopy. Smooth heteroepitaxial Ge films are prepared at relatively low temperatures of 380C. Typical Stransky-Krastanov growth is observed at 410C. At lower temperatures (320C), films are essentially amorphous with isolated nanocrystallites at the Si-Ge interface. A minor oxygen contamination at the interface, developing after ex-situ oxide removal, is not seen to hinder epitaxy. Compensation of dislocation-induced acceptors in Ge by sputtering from n-doped targets is proposed.

  10. Positron lifetime spectrometer using a DC positron beam

    DOE Patents [OSTI]

    Xu, Jun; Moxom, Jeremy

    2003-10-21

    An entrance grid is positioned in the incident beam path of a DC beam positron lifetime spectrometer. The electrical potential difference between the sample and the entrance grid provides simultaneous acceleration of both the primary positrons and the secondary electrons. The result is a reduction in the time spread induced by the energy distribution of the secondary electrons. In addition, the sample, sample holder, entrance grid, and entrance face of the multichannel plate electron detector assembly are made parallel to each other, and are arranged at a tilt angle to the axis of the positron beam to effectively separate the path of the secondary electrons from the path of the incident positrons.

  11. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOE Patents [OSTI]

    Reilly, James J.; Adzic, Gordana D.; Johnson, John R.; Vogt, Thomas; McBreen, James

    2001-01-01

    The present invention provides a non-stoichiometric alloy comprising a composition having the formula AB.sub.5+X an atomic ratio wherein A is selected from the group consisting of the rare earth metals, yttrium, mischmetal, or a combination thereof; B is nickel and tin, or nickel and tin and at least a third element selected from the group consisting of the elements in group IVA of the periodic table, aluminum, manganese, iron, cobalt, copper, antimony or a combination thereof; X is greater than 0 and less than or equal to about 2.0; and wherein at least one substituted A site is occupied by at least one of the B elements. An electrode incorporating said alloy and an electrochemical cell incorporating said electrode are also described.

  12. Ab initio study of helium behavior in titanium tritides

    SciTech Connect (OSTI)

    Liang, J. H.; Dai, Yunya; Yang, Li; Peng, SM; Fan, K. M.; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

    2013-03-01

    Ab initio calculations based on density functional theory have been performed to investigate the relative stability of titanium tritides and the helium behavior in stable titanium tritides. The results show that the β-phase TiT1.5 without two tritium along the [100] direction (TiT1.5[100]) is more stable than other possible structures. The stability of titanium tritides decrease with the increased generation of helium in TiT1.5[100]. In addition, helium generated by tritium decay prefers locating at a tetrahedral site, and favorably migrates between two neighbor vacant tetrahedral sites through an intermediate octahedral site in titanium tritides, with a migration energy of 0.23 eV. Furthermore, helium is easily accumulated on a (100) plane in β-phase TiT1.5[100].

  13. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

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

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tripathi, Shital A.; Guss, Adam M.; Lynd, Lee R.

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP+. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H2 formation butmore » otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  14. DC switching regulated power supply for driving an inductive load

    DOE Patents [OSTI]

    Dyer, G.R.

    1983-11-29

    A dc switching regulated power supply for driving an inductive load is provided. The regulator basic circuit is a bridge arrangement of diodes and transistors. First and second opposite legs of the bridge are formed by first and second parallel-connected transistor arrays, respectively, while the third and fourth legs of the bridge are formed by appropriately connected first and second parallel connected diode arrays, respectively. A dc power supply is connected to the input of the bridge and the output is connected to the load. A servo controller is provided to control the switching rate of the transistors to maintain a desired current to the load. The regulator may be operated in three stages or modes: (1) for current runup in the load, both first and second transistor switch arrays are turned on and current is supplied to the load through both transistor arrays. (2) When load current reaches the desired level, the first switch is turned off, and load current flywheels through the second switch array and the fourth leg diode array connecting the second switch array in series with the load. Current is maintained by alternating between modes 1 and 2 at a suitable duty cycle and switching rate set by the controller. (3) Rapid current rundown is accomplished by turning both switch arrays off, allowing load current to be dumped back into the source through the third and fourth diode arrays connecting the source in series opposition with the load to recover energy from the inductive load.

  15. Single-mode deformation via nanoindentation in dc-Si

    SciTech Connect (OSTI)

    Wong, Sherman; Haberl, Bianca; Williams, James S.; Bradby, Jodie E.

    2015-01-01

    The mixture of the metastable body-centered cubic (bc8) and rhombohedral (r8) phases of silicon that is formed via nanoindentation of diamond cubic (dc) silicon exhibits properties that are of scientifc and technological interest. This letter demonstrates that large regions of this mixed phase can be formed in crystalline Si via nanoindentation without signifcant damage to the surrounding crystal. Cross-sectional transmission electron microscopy is used to show that volumes 6 um wide and up to 650 nm deep can be generated in this way using a spherical tip of 21.5 um diameter. The phase transformed region is characterised using both Raman microspectroscopy and transmission electron microscopy. It is found that uniform loading using large spherical indenters can favor phase transformation as the sole deformation mechanism as long as the maximum load is below a critical level. We suggest that the sluggish nature of the transformation from the dc-Si phase to the metallic (b-Sn) phase normally results in competing deformation mechanisms such as slip and cracking but these can be suppressed by controlled loading conditions.

  16. Engine with hydraulic fuel injection and ABS circuit using a single high pressure pump

    DOE Patents [OSTI]

    Bartley, Bradley E.; Blass, James R.; Gibson, Dennis H.

    2001-01-01

    An engine system comprises a hydraulically actuated fuel injection system and an ABS circuit connected via a fluid flow passage that provides hydraulic fluid to both the fuel injection system and to the ABS circuit. The hydraulically actuated system includes a high pressure pump. The fluid control passage is in fluid communication with an outlet from the high pressure pump.

  17. BERAC Meeting April 30 - May 1, 2003 Washington DC | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) 30 - May 1, 2003 Washington DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting April 30 - May 1, 2003 Washington DC Print Text Size: A A A FeedbackShare Page BERAC Meeting April 30 - May 1, 2003 Washington, DC Agenda .pdf file (8KB) Presentations Teresa Fryberger .ppt file

  18. BERAC Meeting December 3-4, 2002 Washington, DC | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) December 3-4, 2002 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting December 3-4, 2002 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting December 3-4, 2002 Washington, DC Agenda .pdf file (6KB) Presentations Genomes to Life Facilities

  19. BERAC Meeting, February 16-17, 2012, Washington, DC| U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) BERAC Meeting, February 16-17, 2012, Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting, February 16-17, 2012, Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting February 16-17, 2012 Washington, DC Agenda .pdf file (25KB) Presentations

  20. Washington, DC Regional High School Science Bowl | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) Washington, DC Regional High School Science Bowl National Science Bowl® (NSB) NSB Home About Regional Competitions Rules, Forms, and Resources High School Regionals Middle School Regionals National Finals Volunteers Key Dates Frequently Asked Questions News Media Contact Us WDTS Home Contact Information National Science Bowl® U.S. Department of Energy SC-27/ Forrestal Building 1000 Independence Ave., SW Washington, DC 20585 E: Email Us High School Regionals Washington, DC

  1. Washington, DC Regional Middle School Science Bowl | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) Washington, DC Regional Middle School Science Bowl National Science Bowl® (NSB) NSB Home About Regional Competitions Rules, Forms, and Resources High School Regionals Middle School Regionals National Finals Volunteers Key Dates Frequently Asked Questions News Media Contact Us WDTS Home Contact Information National Science Bowl® U.S. Department of Energy SC-27/ Forrestal Building 1000 Independence Ave., SW Washington, DC 20585 E: Email Us Middle School Regionals Washington, DC

  2. D.C. Middle and High School Students Get a Chance to Experience the

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

    Regional Science Bowl Competition Setting | Department of Energy D.C. Middle and High School Students Get a Chance to Experience the Regional Science Bowl Competition Setting D.C. Middle and High School Students Get a Chance to Experience the Regional Science Bowl Competition Setting March 26, 2014 - 1:07pm Addthis Annie Whatley Annie Whatley Deputy Director, Office of Minority Education and Community Development Have you ever heard of the Washington, D.C. regional science bowl competition?

  3. DC Fast Charge Impacts on Battery Life and Vehicle Performance | Department

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

    of Energy DC Fast Charge Impacts on Battery Life and Vehicle Performance DC Fast Charge Impacts on Battery Life and Vehicle Performance 2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting vss113_francfort_2013_o.pdf (1.71 MB) More Documents & Publications Vehicle Technologies Office Merit Review 2014: DC Fast Charging Effects on Battery Life and EVSE Efficiency and Security Testing AVTA: 2011 Honda CRZ HEV Testing

  4. DC Students Flex Their Mental Muscles in Regional Science Bowl Competition

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

    | Department of Energy DC Students Flex Their Mental Muscles in Regional Science Bowl Competition DC Students Flex Their Mental Muscles in Regional Science Bowl Competition February 23, 2015 - 3:12pm Addthis DC Students Flex Their Mental Muscles in Regional Science Bowl Competition Students across the country are flexing their mental muscles to earn a top spot in the Department of Energy's National Science Bowl® competition. High school students in the nation's capital were able to showcase

  5. U.S. Department of Energy Forrestal Building, Washington, D.C. | Department

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

    of Energy Forrestal Building, Washington, D.C. U.S. Department of Energy Forrestal Building, Washington, D.C. Photo of Photovoltaic System at the Forrestal Building in Washington, DC The U.S. Department of Energy (DOE) is housed in the Forrestal Building in Washington, DC. A photovoltaic (PV) system was installed as part of the DOE's support of alternative energy and the Federal initiatives to lower energy usage. The 3 kW AC PV system is mounted on a balcony on the south side of the

  6. D.C. Middle and High School Students Get a Chance to Experience...

    Office of Environmental Management (EM)

    to Experience the Regional Science Bowl Competition Setting D.C. Middle and High School Students Get a Chance to Experience the Regional Science Bowl Competition Setting March ...

  7. A Segmented Drive Inverter Topology with a Small DC Bus Capacitor

    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.

  8. 103 Teams to Head to DOE's National Science Bowl in Washington, D.C. |

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

    Department of Energy 3 Teams to Head to DOE's National Science Bowl in Washington, D.C. 103 Teams to Head to DOE's National Science Bowl in Washington, D.C. April 23, 2009 - 12:00am Addthis WASHINGTON, DC- Students from 67 high school teams and 36 middle school teams from across the nation will compete next weekend for championship titles in the U.S. Department of Energy's (DOE) National Science Bowl in Washington D.C. The National Science Bowl is the nation's largest academic competition of

  9. Washington, D.C. and Indiana: Allison Hybrid Technology Achieves Commercial Success

    Broader source: Energy.gov [DOE]

    EERE partner, Allison Transmission, Inc., has achieved commercial success in the greater Washington, D.C. area, with 1,480 hybrid buses on the road.

  10. EERE Success Story—Washington, D.C. and Indiana: Allison Hybrid Technology Achieves Commercial Success

    Broader source: Energy.gov [DOE]

    EERE partner, Allison Transmission, Inc., has achieved commercial success in the greater Washington, D.C. area, with 1,480 hybrid buses on the road.

  11. Harnessing the Power of the Sun, Solar Impulse Plane Lands in DC Area

    Office of Energy Efficiency and Renewable Energy (EERE)

    Today, Secretary Moniz spoke at an event welcoming the arrival of the solar-powered Solar Impulse plane at Dulles International Airport near Washington, D.C.

  12. An Active Filter Approach to the Reduction of the DC Link Capacitor

    Broader source: Energy.gov [DOE]

    2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C.

  13. Optimization of spin-torque switching using AC and DC pulses

    SciTech Connect (OSTI)

    Dunn, Tom; Kamenev, Alex

    2014-06-21

    We explore spin-torque induced magnetic reversal in magnetic tunnel junctions using combined AC and DC spin-current pulses. We calculate the optimal pulse times and current strengths for both AC and DC pulses as well as the optimal AC signal frequency, needed to minimize the Joule heat lost during the switching process. The results of this optimization are compared against numeric simulations. Finally, we show how this optimization leads to different dynamic regimes, where switching is optimized by either a purely AC or DC spin-current, or a combination AC/DC spin-current, depending on the anisotropy energies and the spin-current polarization.

  14. National Energy Education Summit to Electrify D.C. | Department of Energy

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

    Energy Education Summit to Electrify D.C. National Energy Education Summit to Electrify D.C. January 16, 2015 - 9:42am Addthis A school classroom in Greensburg, Kansas. Educators from schools across the country will meet on January 26 in Washington, D.C., for the National Energy Education Summit. | Photo courtesy of McCownGordon Construction A school classroom in Greensburg, Kansas. Educators from schools across the country will meet on January 26 in Washington, D.C., for the National Energy

  15. Disc rotors with permanent magnets for brushless DC motor

    DOE Patents [OSTI]

    Hawsey, Robert A.; Bailey, J. Milton

    1992-01-01

    A brushless dc permanent magnet motor drives an autonomous underwater vehe. In one embodiment, the motor comprises four substantially flat stators in stacked relationship, with pairs of the stators axially spaced, each of the stators comprising a tape-wound stator coil, and first and second substantially flat rotors disposed between the spaced pairs of stators. Each of the rotors includes an annular array of permanent magnets embedded therein. A first shaft is connected to the first rotor and a second, concentric shaft is connected to the second rotor, and a drive unit causes rotation of the two shafts in opposite directions. The second shaft comprises a hollow tube having a central bore in which the first shaft is disposed. Two different sets of bearings support the first and second shafts. In another embodiment, the motor comprises two ironless stators and pairs of rotors mounted on opposite sides of the stators and driven by counterrotating shafts.

  16. Effect of DC voltage pulses on memristor behavior.

    SciTech Connect (OSTI)

    Evans, Brian R.

    2013-10-01

    Current knowledge of memristor behavior is limited to a few physical models of which little comprehensive data collection has taken place. The purpose of this research is to collect data in search of exploitable memristor behavior by designing and implementing tests on a HP Labs Rev2 Memristor Test Board. The results are then graphed in their optimal format for conceptualizing behavioral patterns. This series of experiments has concluded the existence of an additional memristor state affecting the behavior of memristors when pulsed with positively polarized DC voltages. This effect has been observed across multiple memristors and data sets. The following pages outline the process that led to the hypothetical existence and eventual proof of this additional state of memristor behavior.

  17. Superconducting DC and RF Properties of Ingot Niobium

    SciTech Connect (OSTI)

    Pashupati Dhakal, Gianluigi Ciovati, Peter Kneisel, Ganapati Rao Myneni

    2011-07-01

    The thermal conductivity, DC magnetization and penetration depth of large-grain niobium hollow cylindrical rods fabricated from ingots, manufactured by CBMM subjected to chemical and heat treatment were measured. The results confirm the influence of chemical and heat-treatment processes on the superconducting properties, with no significant dependence on the impurity concentrations in the original ingots. Furthermore, RF properties, such as the surface resistance and quench field of the niobium rods were measured using a TE{sub 011} cavity. The hollow niobium rod is the center conductor of this cavity, converting it to a coaxial cavity. The quench field is limited by the critical heat flux through the rods' cooling channel.

  18. Auxiliary quasi-resonant dc tank electrical power converter

    DOE Patents [OSTI]

    Peng, Fang Z.

    2006-10-24

    An auxiliary quasi-resonant dc tank (AQRDCT) power converter with fast current charging, voltage balancing (or charging), and voltage clamping circuits is provided for achieving soft-switched power conversion. The present invention is an improvement of the invention taught in U.S. Pat. No. 6,111,770, herein incorporated by reference. The present invention provides faster current charging to the resonant inductor, thus minimizing delay time of the pulse width modulation (PWM) due to the soft-switching process. The new AQRDCT converter includes three tank capacitors or power supplies to achieve the faster current charging and minimize the soft-switching time delay. The new AQRDCT converter further includes a voltage balancing circuit to charge and discharge the three tank capacitors so that additional isolated power supplies from the utility line are not needed. A voltage clamping circuit is also included for clamping voltage surge due to the reverse recovery of diodes.

  19. Discharging a DC bus capacitor of an electrical converter system

    DOE Patents [OSTI]

    Kajouke, Lateef A; Perisic, Milun; Ransom, Ray M

    2014-10-14

    A system and method of discharging a bus capacitor of a bidirectional matrix converter of a vehicle are presented here. The method begins by electrically shorting the AC interface of the converter after an AC energy source is disconnected from the AC interface. The method continues by arranging a plurality of switching elements of a second energy conversion module into a discharge configuration to establish an electrical current path from a first terminal of an isolation module, through an inductive element, and to a second terminal of the isolation module. The method also modulates a plurality of switching elements of a first energy conversion module, while maintaining the discharge configuration of the second energy conversion module, to at least partially discharge a DC bus capacitor.

  20. Ab initio description of the exotic unbound 7He nucleus

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

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-01-11

    In this study, the neutron-rich unbound 7He nucleus has been the subject of many experimental investigations. While the ground-state 3/2– resonance is well established, there is a controversy concerning the excited 1/2– resonance reported in some experiments as low lying and narrow (ER~1 MeV, Γ≤1 MeV) while in others as very broad and located at a higher energy. This issue cannot be addressed by ab initio theoretical calculations based on traditional bound-state methods. We introduce a new unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model, a bound-state technique, with the no-coremore » shell model combined with the resonating-group method, a nuclear scattering technique. Our calculations describe the ground-state resonance in agreement with experiment and, at the same time, predict a broad 1/2– resonance above 2 MeV.« less

  1. D.C. Community Comes Together in the Name of Sustainability, Affordability

    Broader source: Energy.gov [DOE]

    The New School for Design and Stevens Institute of Technology 2011 Solar Decathlon team is partnering with D.C. community members and Habitat for Humanity to build an energy efficient home that will be moved to the Deanwood neighborhood of Washington, D.C. following the competition.

  2. An exposure chamber for studies on human perception of DC electric fields and ions

    SciTech Connect (OSTI)

    Nguyen, D.H.; Maruvada, P.S. )

    1994-10-01

    Direct current (DC) transmission lines are often used, for technical and economic reasons, as interconnections in modern high voltage power systems, which are essentially of the alternating current (AC) type. Significant differences exist, however, between the field effects produced in the vicinity of AC and DC transmission lines. DC electric fields induce charges, on the surface of a conducting body such as a human being and may therefore be ''perceived'' by humans due to hair stimulation and other sensations experienced by the skin. A human being exposed to the ionized field of a DC transmission line experiences not only surface charges but also the conducted ion currents. A systematic laboratory study has been undertaken by Hydro Quebec to investigate human perception, using well established psycho physical techniques, of DC electric fields and ions. The design, construction and operation of an exposure chamber for this purpose, in the high voltage laboratory of IREQ, are described in this paper.

  3. Atmospheric characterization of the hot Jupiter Kepler-13Ab

    SciTech Connect (OSTI)

    Shporer, Avi; O'Rourke, Joseph G.; Knutson, Heather A.; Szab, Gyula M.; Zhao, Ming; Burrows, Adam; Fortney, Jonathan; Agol, Eric; Cowan, Nicolas B.; Desert, Jean-Michel; Howard, Andrew W.; Isaacson, Howard; Lewis, Nikole K.; Showman, Adam P.; Todorov, Kamen O.

    2014-06-10

    Kepler-13Ab (= KOI-13.01) is a unique transiting hot Jupiter. It is one of very few known short-period planets orbiting a hot A-type star, making it one of the hottest planets currently known. The availability of Kepler data allows us to measure the planet's occultation (secondary eclipse) and phase curve in the optical, which we combine with occultations observed by warm Spitzer at 4.5 ?m and 3.6 ?m and a ground-based occultation observation in the K{sub s} band (2.1 ?m). We derive a day-side hemisphere temperature of 2750 160 K as the effective temperature of a black body showing the same occultation depths. Comparing the occultation depths with one-dimensional planetary atmosphere models suggests the presence of an atmospheric temperature inversion. Our analysis shows evidence for a relatively high geometric albedo, A {sub g} = 0.33{sub ?0.06}{sup +0.04}. While measured with a simplistic method, a high A {sub g} is supported also by the fact that the one-dimensional atmosphere models underestimate the occultation depth in the optical. We use stellar spectra to determine the dilution, in the four wide bands where occultation was measured, due to the visual stellar binary companion 1.''15 0.''05 away. The revised stellar parameters measured using these spectra are combined with other measurements, leading to revised planetary mass and radius estimates of M{sub p} = 4.94-8.09 M {sub J} and R{sub p} = 1.406 0.038 R {sub J}. Finally, we measure a Kepler midoccultation time that is 34.0 6.9 s earlier than expected based on the midtransit time and the delay due to light-travel time and discuss possible scenarios.

  4. DC switching regulated power supply for driving an inductive load

    DOE Patents [OSTI]

    Dyer, George R.

    1986-01-01

    A power supply for driving an inductive load current from a dc power supply hrough a regulator circuit including a bridge arrangement of diodes and switching transistors controlled by a servo controller which regulates switching in response to the load current to maintain a selected load current. First and second opposite legs of the bridge are formed by first and second parallel-connected transistor arrays, respectively, while the third and fourth legs of the bridge are formed by appropriately connected first and second parallel connected diode arrays, respectively. The regulator may be operated in three "stages" or modes: (1) For current runup in the load, both first and second transistor switch arrays are turned "on" and current is supplied to the load through both transistor arrays. (2) When load current reaches the desired level, the first switch is turned "off", and load current "flywheels" through the second switch array and the fourth leg diode array connecting the second switch array in series with the load. Current is maintained by alternating between modes 1 and 2 at a suitable duty cycle and switching rate set by the controller. (3) Rapid current rundown is accomplished by turning both switch arrays "off", allowing load current to be dumped back into the source through the third and fourth diode arrays connecting the source in series opposition with the load to recover energy from the inductive load. The three operating states are controlled automatically by the controller.

  5. Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks...

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

    Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Previous Next List A. ... of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. ...

  6. Peptide isolated from Cry1Ab16 toxin present in Bacillus thuringiensis...

    Office of Scientific and Technical Information (OSTI)

    Peptide isolated from Cry1Ab16 toxin present in Bacillus thuringiensis: Synthesis and morphology data for layer-by-layer films studied by atomic force microscopy Prev Next ...

  7. Docket No. EERE- 2008-BT-STD-0005, RIN 1904-AB57 Ex partecommunicatio...

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

    EERE- 2008-BT-STD-0005, RIN 1904-AB57 Ex parte communication DOE Meeting of June 13, 2012 This memorandum for the record provides a summary of a June 13, 2012, meeting with U.S. ...

  8. Advances in the ab initio description of nuclear three-cluster...

    Office of Scientific and Technical Information (OSTI)

    description of nuclear three-cluster systems Citation Details In-Document Search Title: Advances in the ab initio description of nuclear three-cluster systems Authors: Redondo, C R ...

  9. Hydrogen Funding and the AB 118 Investment Plan | Department of Energy

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

    Funding and the AB 118 Investment Plan Hydrogen Funding and the AB 118 Investment Plan Presentation at the Renewable Hydrogen Worshop, Nov. 16, 2009, in Palm Springs, CA renewable_hydrogen_workshop_nov16_ward.pdf (61.09 KB) More Documents & Publications Co-production of Hydrogen and Electricity (A Developer's Perspective) California Regulations on Renewble Hydrogen and Low Carbon Technologies IPHE Infrastructure Workshop - Workshop Proceedings, February 25-26, 2010 Sacramento, CA

  10. Ab InitioIntermolecular Potentials (Journal Article) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Ab InitioIntermolecular Potentials Citation Details In-Document Search Title: Ab InitioIntermolecular Potentials Authors: Velaga, Srinath C ; Anderson, Brian J Publication Date: 2014-01-16 OSTI Identifier: 1165040 Report Number(s): A-UNIV-PUB-094 Journal ID: ISSN 1520-6106 DOE Contract Number: DE-FE0004000 Resource Type: Journal Article Resource Relation: Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry; Journal Volume:

  11. BERAC Meeting April 20-21, 2005 Washington DC | U.S. DOE Office of Science

    Office of Science (SC) Website

    (SC) 0-21, 2005 Washington DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting April 20-21, 2005 Washington DC Print Text Size: A A A FeedbackShare Page BERAC Meeting April 20-21, 2005 Washington DC Agenda .pdf file (15KB) Presentations Ray Orbach .ppt file (134KB), Advancing Energy,

  12. BERAC Meeting December 5-6, 2005 Washington, DC| U.S. DOE Office of Science

    Office of Science (SC) Website

    (SC) 5-6, 2005 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting December 5-6, 2005 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting December 5-6, 2005 Washington, DC Agenda .pdf file (14KB) Presentations Mike Kuperberg .ppt file (68KB) and Andy Felmy

  13. BERAC Meeting July 10-11, 2006 Washington, DC | U.S. DOE Office of Science

    Office of Science (SC) Website

    (SC) July 10-11, 2006 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting July 10-11, 2006 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting July 10-11, 2006 Washington, DC Agenda .pdf file (14KB) Presentations James Tiedje .ppt file (123KB), Discussion

  14. BERAC Meeting March 9-11, 2011 Washington, DC | U.S. DOE Office of Science

    Office of Science (SC) Website

    (SC) March 9-11, 2011 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting March 9-11, 2011 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting March 9-10, 2011 Washington, DC Agenda .pdf file (7KB) Presentations Warren Washington .pptx file (29.0MB), The

  15. BERAC Meeting November 13-14, 2003 Washington, DC | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) 13-14, 2003 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting November 13-14, 2003 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting November 13-14, 2003 Washington, DC Agenda .pdf file (12KB) Presentations Mark Humayun .ppt file (8.4MB),

  16. BERAC Meeting November 29-30, 2007 Washington, DC | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) 29-30, 2007 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting November 29-30, 2007 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting November 29-30, 2007 Washington, DC Agenda .pdf file (9KB) Presentations BER Updates on BERAC Reports Jeff

  17. BERAC Meeting November 3-4, 2004 Washington, DC | U.S. DOE Office of

    Office of Science (SC) Website

    Science (SC) 3-4, 2004 Washington, DC Biological and Environmental Research Advisory Committee (BERAC) BERAC Home Meetings BERAC Minutes BERAC Minutes Archive Members Charges/Reports Charter .pdf file (135KB) BER Committees of Visitors Federal Advisory Committees BER Home Meetings BERAC Meeting November 3-4, 2004 Washington, DC Print Text Size: A A A FeedbackShare Page BERAC Meeting November 3-4, 2004 Washington, DC Agenda .pdf file (12KB) Presentations George Church .ppt file (5.1MB),

  18. QER Second Installment Public Meeting-Washington, DC | Department of Energy

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

    Initiatives » The Quadrennial Energy Review (QER) » Quadrennial Energy Review Stakeholder Engagement » QER Second Installment Public Meeting-Washington, DC QER Second Installment Public Meeting-Washington, DC MEETING DATE AND LOCATION Thursday, February 4, 2016 Doors open: 8:30 AM; Program begins: 9:30 AM U.S. Capitol Visitor Center 1st and East Capitol Streets NE Washington, DC 20510 Watch the February 4th Stakeholder Meeting here. MEETING INFORMATION The U.S. Department of Energy Secretary

  19. D.C. Showcases Cutting-Edge Hydrogen Fueling Station Demo | Department of

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

    Energy D.C. Showcases Cutting-Edge Hydrogen Fueling Station Demo D.C. Showcases Cutting-Edge Hydrogen Fueling Station Demo July 11, 2016 - 2:30pm Addthis Acting Assistant Secretary for Energy Efficiency and Renewable Energy David Friedman speaks at the opening of a hydrogen fueling technology demonstration station in Washington, D.C. | Photos by Mike Mueller/The Hannon Group Acting Assistant Secretary for Energy Efficiency and Renewable Energy David Friedman speaks at the opening of a

  20. A highly stable DC power supply for precision magnetic field measurements and other purposes

    SciTech Connect (OSTI)

    Ino, Takashi

    2012-04-15

    A homogeneous magnetic field is essential for the {sup 3}He neutron spin filter used to polarize neutron beams and analyze neutron spins in neutron scattering. The required spatial uniformity of the magnetic field is on the order of 10{sup -4}/cm or less. To measure such uniformity, one needs a DC current source with a current stability much better than 10{sup -4}. However, laboratory DC power supplies, which are commonly used in many {sup 3}He neutron spin filters, do not have such stabilities. To attain a highly stable current with a common laboratory DC power supply for every {sup 3}He neutron spin filter, a simple feedback circuit has been developed to keep the output current stable up to 10{sup -6}. Such a highly stable current or voltage from a common laboratory DC power supply can also be used for various other research applications.

  1. Linked Open Data Workshop in Washington, D.C. | OpenEI Community

    Open Energy Info (EERE)

    Home > Linked Open Data Workshop in Washington, D.C. > Posts by term Content Group Activity By term Q & A Feeds Event (2) linked open data (2) LOD (2) notes (1) Open Data (2)...

  2. Linked Open Data Workshop in Washington, D.C. | OpenEI Community

    Open Energy Info (EERE)

    Linked Open Data Workshop in Washington, D.C. Home > Features > Groups Content Group Activity By term Q & A Feeds Content type Blog entry Discussion Document Event Poll...

  3. Linked Open Data Workshop in Washington, D.C. - Q & A | OpenEI...

    Open Energy Info (EERE)

    - Q & A Home > Linked Open Data Workshop in Washington, D.C. Content Group Activity By term Q & A Feeds No questions have been added to this group yet....

  4. Linked Open Data Workshop in Washington, D.C. | OpenEI Community

    Open Energy Info (EERE)

    Groups > Groups > Linked Open Data Workshop in Washington, D.C. Content Group Activity By term Q & A Feeds There are no feeds from external sites for this group. Groups Menu You...

  5. Vehicle Technologies Office Merit Review 2014: High Performance DC Bus Film Capacitor

    Broader source: Energy.gov [DOE]

    Presentation given by GE Global Research at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about high performance DC bus...

  6. Vehicle Technologies Office Merit Review 2015: High Performance DC Bus Film Capacitor

    Broader source: Energy.gov [DOE]

    Presentation given by GE Global Research at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about high performance DC bus...

  7. Grid Modernization Highlighted in Washington DC in September with the Solar Decathlon

    Broader source: Energy.gov [DOE]

    Smart Grid is on display at the U.S. Department of Energy 2011 Solar Decathlon, held September 23 through October 2 on the National Mall, West Potomac Park, Washington, DC. The decathlon...

  8. Existing Homes Retrofit Case Study: Consortium for Advanced Residential Buildings (CARB), Washington, D.C.

    SciTech Connect (OSTI)

    2009-09-01

    This is a Building America fact sheet describing Consortium for Advanced Residential Buildiings (CARB) whole building retrofit process to renovate a 145-year-old home in Washington, D.C.

  9. Careers and disAbled DC Career Expo | Department of Energy

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

    10:00AM to 3:00PM EST Ronald Reagan Building, 1300 Pennsylvania Ave., NW, Washington, DC 20004 POC: Donna Friend More Info Careers & Internships The White House USA.gov Energy.gov...

  10. DC Pro Software Tool Suite, Data Center Fact Sheet, Industrial Technologies Program

    SciTech Connect (OSTI)

    Not Available

    2009-04-01

    This fact sheet describes how DOE's Data Center Energy Profiler (DC Pro) Software Tool Suite and other resources can help U.S. companies identify ways to improve the efficiency of their data centers.

  11. Dielectric relaxation and conduction in SrTiO{sub 3} thin films under dc bias

    SciTech Connect (OSTI)

    Ang, Chen; Yu, Zhi; Cross, L. E.; Guo, Ruyan; Bhalla, A. S.

    2001-08-06

    The dielectric and conduction behavior of SrTiO{sub 3} thin films deposited on a SrTiO{sub 3} single-crystal substrate is studied. Without dc bias, an obvious dielectric 'defect mode' in the dielectric loss is observed in the temperature range of {approx}100--200 K; however, no noticeable corresponding dielectric constant peak is observed. By applying a high dc bias ({>=}40 kV/cm), a dielectric constant peak with frequency dispersion appears in the same temperature range, the dielectric loss is increased, and simultaneously high dc conduction is observed. The induced dielectric constant peak is related to dc conduction and attributed to the coupling effect of the mobile carriers with the dielectric defect mode. {copyright} 2001 American Institute of Physics.

  12. BERAC Meeting April 29-30, 2004 Washington DC | U.S. DOE Office...

    Office of Science (SC) Website

    BERAC Meeting April 29-30, 2004 Washington, DC Agenda .pdf file (15KB) Presentations Ray Orbach .ppt file (1.5MB) Ari Patrinos .ppt file (72.2MB), The State of BER Jill Banfield ...

  13. Multilevel-Dc-Bus Inverter For Providing Sinusoidal And Pwm Electrical Machine Voltages

    DOE Patents [OSTI]

    Su, Gui-Jia [Knoxville, TN

    2005-11-29

    A circuit for controlling an ac machine comprises a full bridge network of commutation switches which are connected to supply current for a corresponding voltage phase to the stator windings, a plurality of diodes, each in parallel connection to a respective one of the commutation switches, a plurality of dc source connections providing a multi-level dc bus for the full bridge network of commutation switches to produce sinusoidal voltages or PWM signals, and a controller connected for control of said dc source connections and said full bridge network of commutation switches to output substantially sinusoidal voltages to the stator windings. With the invention, the number of semiconductor switches is reduced to m+3 for a multi-level dc bus having m levels. A method of machine control is also disclosed.

  14. DC Resistivity Survey (Mise-A-La-Masse) | Open Energy Information

    Open Energy Info (EERE)

    fluid type and phase state of the pore water Thermal: Resistivity influenced by temperature Dictionary.png DC Resistivity Survey (Mise-A-La-Masse): No definition has been...

  15. DC power transmission from the Leningradskaya Nuclear Power Plant to Vyborg

    SciTech Connect (OSTI)

    Koshcheev, L. A.; Shul'ginov, N. G.

    2011-05-15

    DC power transmission from the Leningradskaya Nuclear Power Plant (LAES) to city of Vyborg is proposed. This will provide a comprehensive solution to several important problems in the development and control of the unified power system (EES) of Russia.

  16. Report from the Field: Nutrient and Energy Recovery at DC Water

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation by Mark Ramirez, DC Water, during the "Technological State of the Art" panel at the Hydrogen, Hydrocarbons, and Bioproduct Precursors from Wastewaters Workshop held March 18–19, 2015.

  17. Local Teams from PA, WV Travel to Washington D.C. for National Science Bowl

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

    | netl.doe.gov Regional News Local Teams from PA, WV Travel to Washington D.C. for National Science Bowl Pittsburgh, Pa. - The National Energy Technology Laboratory have sent the regional winners of the southwestern Pennsylvania (SWPA) and West Virginia Science Bowls off to compete in the U.S. Department of Energy National Science Bowl April 28-May 2, 2016, in Washington, D.C. By winning their regional tournaments, the Marshall Middle School (Wexford, PA), Morgantown High School (Morgantown,

  18. 2016 GreenGov Symposium (Washington, D.C.) | Department of Energy

    Energy Savers [EERE]

    2016 GreenGov Symposium (Washington, D.C.) 2016 GreenGov Symposium (Washington, D.C.) September 8, 2016 9:00AM to 5:00PM EDT The 2016 GreenGov Symposium will bring together senior Administration officials and Federal sustainability stakeholders to discuss the executive order, Planning for Federal Sustainability in the Next Decade. The purpose is to discuss strategies to green the fleet, improve water management, reduce greenhouse gas (GHG) emissions, increase energy efficiency and renewable

  19. Report Now Available: DC Microgrids Scoping Study--Estimate of Technical and Economic Benefits (March 2015)

    Office of Energy Efficiency and Renewable Energy (EERE)

    Los Alamos National Laboratory has released a report titled DC Microgrids Scoping Study: Estimate of Technical and Economic Benefits, which presents the results of a study by several national labs and funded by the Office of Electricity Delivery & Energy Reliability. The study provides a preliminary examination of the benefits and drawbacks of potential DC microgrid applications relative to their AC counterparts, using several metrics for comparison, and offers recommendations for potential future research and deployment activities.

  20. EERE Success Story-Washington, D.C. and Tennessee: Bioenergy Technologies

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

    Office Announces Launch of New and Improved KDF | Department of Energy Washington, D.C. and Tennessee: Bioenergy Technologies Office Announces Launch of New and Improved KDF EERE Success Story-Washington, D.C. and Tennessee: Bioenergy Technologies Office Announces Launch of New and Improved KDF January 31, 2014 - 12:00am Addthis In September 2013, the Bioenergy Technologies Office (BETO) launched a revamped, easier-to-use version of the Bioenergy Knowledge Discovery Framework. Initially

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

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

    Charging Systems | Department of Energy INL Efficiency and Security Testing of EVSE, DC Fast Chargers, and Wireless Charging Systems INL Efficiency and Security Testing of EVSE, DC Fast Chargers, and Wireless Charging Systems 2013 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting vss096_francfort_2013_o.pdf (2.28 MB) More Documents & Publications Vehicle Technologies Office Merit Review 2015: Wireless & Conductive

  2. DC Motor control using motor-generator set with controlled generator field

    DOE Patents [OSTI]

    Belsterling, Charles A.; Stone, John

    1982-01-01

    A d.c. generator is connected in series opposed to the polarity of a d.c. power source supplying a d.c. drive motor. The generator is part of a motor-generator set, the motor of which is supplied from the power source connected to the motor. A generator field control means varies the field produced by at least one of the generator windings in order to change the effective voltage output. When the generator voltage is exactly equal to the d.c. voltage supply, no voltage is applied across the drive motor. As the field of the generator is reduced, the drive motor is supplied greater voltage until the full voltage of the d.c. power source is supplied when the generator has zero field applied. Additional voltage may be applied across the drive motor by reversing and increasing the reversed field on the generator. The drive motor may be reversed in direction from standstill by increasing the generator field so that a reverse voltage is applied across the d.c. motor.

  3. Optimizing Energy Savings from Direct-DC in U.S. Residential Buildings

    SciTech Connect (OSTI)

    Garbesi, Karina; Vossos, Vagelis; Sanstad, Alan; Burch, Gabriel

    2011-10-13

    An increasing number of energy efficient appliances operate on direct current (DC) internally, offering the potential to use DC from renewable energy systems directly and avoiding the losses inherent in converting power to alternating current (AC) and back. This paper investigates that potential for net-metered residences with on-site photovoltaics (PV) by modeling the net power draw of the ‘direct-DC house’ with respect to today’s typical configuration, assuming identical DC-internal loads. Power draws were modeled for houses in 14 U.S. cities, using hourly, simulated PV-system output and residential loads. The latter were adjusted to reflect a 33% load reduction, representative of the most efficient DC-internal technology, based on an analysis of 32 electricity end-uses. The model tested the effect of climate, electric vehicle (EV) loads, electricity storage, and load shifting on electricity savings; a sensitivity analysis was conducted to determine how future changes in the efficiencies of power system components might affect savings potential. Based on this work, we estimate that net-metered PV residences could save 5% of their total electricity load for houses without storage and 14% for houses with storage. Based on residential PV penetration projections for year 2035 obtained from the National Energy Modeling System (2.7% for the reference case and 11.2% for the extended policy case), direct-DC could save the nation 10 trillion Btu (without storage) or 40 trillion Btu (with storage). Shifting the cooling load by two hours earlier in the day (pre-cooling) has negligible benefits for energy savings. Direct-DC provides no energy savings benefits for EV charging, to the extent that charging occurs at night. However, if charging occurred during the day, for example with employees charging while at work, the benefits would be large. Direct-DC energy savings are sensitive to power system and appliance conversion efficiencies but are not significantly

  4. Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 | Department of Energy

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

    2008-BT-STD-0005. RIN 1904-AB57 Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 This memorandum for the record provides a summary of a February 13, 2013 meeting with U.S. Department of Energy staff concerning DOE's proposed rulemaking regarding amended energy conservation standards for Class A external power supplies (EPSs) and new energy conservation standards for non-Class A EPSs and battery chargers. CEA Ex Parte Discussion_02212013.pdf (818.41 KB) More Documents & Publications ISSUANCE

  5. Ab Initio Many-Body Calculations Of Light-Ion Reactions (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Conference: Ab Initio Many-Body Calculations Of Light-Ion Reactions Citation Details In-Document Search Title: Ab Initio Many-Body Calculations Of Light-Ion Reactions Authors: Romero-Redondo, C ; Navratil, P ; Quaglioni, S ; Hupin, G ; Langhammer, J ; Calci, A ; Roth, R Publication Date: 2013-07-31 OSTI Identifier: 1093413 Report Number(s): LLNL-PROC-642196 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: Nuclear

  6. Spectroscopic signatures of AA' and AB stacking of chemical vapor deposited bilayer MoS2

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

    Xia, Ming; Li, Bo; Yin, Kuibo; Capellini, Giovanni; Niu, Gang; Gong, Yongji; Zhou, Wu; Ajayan, Pulickel M.; Xie, Ya -Hong

    2015-11-04

    We discuss prominent resonance Raman and photoluminescence spectroscopic differences between AA'and AB stacked bilayer molybdenum disulfide (MoS2) grown by chemical vapor deposition are reported. Bilayer MoS2 islands consisting of the two stacking orders were obtained under identical growth conditions. Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman and photoluminescence spectra show distinct features indicating clear differences in interlayer interaction between these two phases. The implication of these findings on device applications based on spin and valley degrees of freedom.

  7. AB 2188: Implementation of the California Solar Rights Act at the Local Level

    Broader source: Energy.gov [DOE]

    This document is intended to provide guidance for implementing the Solar Permitting Efficiency Act (AB 2188), which was enacted in California in 2015, in substantial conformance with the California Solar Permitting Guidebook. This document also includes a stand-alone model ordinance that complies with the requirements of the Solar Rights Act, as amended. The sections of this document are organized to first provide the reader with the statutory requirements of AB 2188 and the existing requirements of the Solar Rights Act, followed by the recommendations from the California Solar Permitting Guidebook for substantial conformance with regard to the permitting requirements for local permitting processes.

  8. Performance Study of K2CsSb Photocathode inside a DC High Voltage Gun

    SciTech Connect (OSTI)

    T. Rao, J. Smedley, J.M. Grames, R. Mammei, J.L. McCarter, M. Poelker, R. Suleiman

    2011-03-01

    In the past decade, there has been considerable interest in the generation of tens of mA average current in a photoinjector. Until recently, GaAs:Cs cathodes and K2CsSb cathodes have been tested successfully in DC and RF injectors respectively for this application. Our goal is to test the GaAs:Cs in RF injector and the K2CsSb cathode in the DC gun in order to widen our choices. Since the multialkali cathode is a compound with uniform stochiometry over its entire thickness, we anticipate that the life time issues seen in GaAs:Cs due surface damage by ion bombardment would be minimized with this material. Hence successful operation of the K2CsSb cathode in DC gun could lead to a relatively robust electron source capable of delivering ampere level currents. In order to test the performance of K2CsSb cathode in a DC gun, we have designed and built a load lock system that would allow the fabrication of the cathode at BNL and its testing at JLab. In this paper, we will present the design of the load-lock system, cathode fabrication, and the cathode performance in the preparation chamber and in the DC gun.

  9. Performance Study of K2CsSb Photocathode Inside a DC High Voltage Gun

    SciTech Connect (OSTI)

    McCarter J. L.; Rao T.; Smedley, J.; Grames, J.; Mammei, R.; Poelker, M.; Suleiman, R.

    2011-09-01

    In the past decade, there has been considerable interest in the generation of tens of mA average current in a photoinjector. Until recently, GaAs:Cs cathodes and K{sub 2}CsSb cathodes have been tested successfully in DC and RF injectors respectively for this application. Our goal is to test the K{sub 2}CsSb photocathode inside a DC gun. Since the multialkali cathode is a compound with constant characteristics over its entire thickness, we anticipate that the lifetime issues seen in GaAs:Cs due to surface damage by ion bombardment would be minimized. Hence successful operation of the K{sub 2}CsSb cathode in a DC gun could lead to a relatively robust electron source capable of delivering ampere level currents. In order to test the performance of a K{sub 2}CsSb cathode in a DC gun, we have designed and built a load lock system that allows the fabrication of the cathode at Brookhaven National Lab (BNL) and its testing at Jefferson Lab (JLab). In this paper, we will present the performance of the K{sub 2}CsSb photocathode in the preparation chamber and in the DC gun.

  10. One-dimensional hybrid simulation of the dc/RF combined driven capacitively coupled CF{sub 4} plasmas

    SciTech Connect (OSTI)

    Wang Shuai [School of Science, Northeastern University, Shenyang 110891 (China); Xu Xiang; Wang Younian [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)

    2012-11-15

    We developed a one-dimensional hybrid model to simulate the dc/RF combined driven capacitively coupled plasma for CF{sub 4} discharges. The numerical results show the influence of the dc source on the plasma density distribution, ion energy distributions (IEDs), and ion angle distributions (IADs) on both RF and dc electrodes. The increase of dc voltage impels more ions with high energy to the electrode applied to the dc source, which makes the IEDs at the dc electrode shift toward higher energy and the peaks in IADs shift toward the small angle region. At the same time, it also decreases ion-energy at the RF electrode and enlarges the ion-angles which strike the RF electrode.

  11. RESEARCH and RELATED BUDGET - SECTION A-B, BUDGET PERIOD 1

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

    SECTION A-B, BUDGET PERIOD 1 *Budget Type: Project: *Name of Organization: *Budget Period: 1 Prefix *Last Name Suffix *Project Role Base Salary $ Cal. Months Acad. Months Sum. Months *Requested Salary ($) *Fringe Benefits ($) *Funds Requested ($) 1. Principal Investigator - $ - $ - $ - $ 2. - $ - $ - $ - $ 3. - $ - $ - $ - $ 4. - $ - $ - $ - $ 5. - $ - $ - $ - $ 6. - $ - $ - $ - $ 7. - $ - $ - $ - $ 8. - $ - $ - $ - $ 9. - $ - $ Attachments: Yes Cal. Months Acad. Months Sum. Months *Requested

  12. Method for the separation of high impact polystyrene (HIPS) and acrylonitrile butadiene styrene (ABS) plastics

    DOE Patents [OSTI]

    Jody, Bassam J.; Arman, Bayram; Karvelas, Dimitrios E.; Pomykala, Jr., Joseph A.; Daniels, Edward J.

    1997-01-01

    An improved method is provided for separating acrylonitrile butadiene styrene (ABS) and high impact polystyrene (HIPS) plastics from each other. The ABS and HIPS plastics are shredded to provide a selected particle size. The shredded particles of the ABS and HIPS plastics are applied to a solution having a solution density in a predefined range between 1.055 gm/cm.sup.3 and 1.07 gm/cm.sup.3, a predefined surface tension in a range between 22 dynes/cm to 40 dynes/cm and a pH in the range of 1.77 and 2.05. In accordance with a feature of the invention, the novel method is provided for separating ABS and HIPS, two solid thermoplastics which have similar densities by selectively modifying the effective density of the HIPS using a binary solution with the appropriate properties, such as pH, density and surface tension, such as a solution of acetic acid and water or a quaternary solution having the appropriate density, surface tension, and pH.

  13. The 1-AB block fields-a giant oil accumulation in Eastern Peru

    SciTech Connect (OSTI)

    Jarvis, H.A.; Lay, V. ); Orosco, C. )

    1993-02-01

    The 1-Ab block fields are located in the northeastern part of Peru. Geologically, the area is the sub-Andean Maranon Basin, a continuation of the Napo Basin from eastern Ecuador. During the 20 years that Occidental has operated Block 1-AB, approximately 11,500 km of seismic data has been recorded and 34 exploratory wells have been drilled, resulting in the discovery of 18 fields, or 53% exploration success. The 1-AB oil accumulation discovered in 1972 is a group of medium to small asymmetric anticlines distributed along six northwest-southeast trending structural alignments: North Capahuari-South Capahuari-Tambo, Carmen-North San Jaacinto and Bartra. This concentration of productive structures in a relative small area is unique within the Maranon basin. The controlling factors include exceptional pre-Cretaceous uplifting and the presence of very good to excellent Cretaceous sandstones reservoirs. The two major Cretaceous producing zones, the Chonta and Vivian sandstones, have been defined within the Coniacian and Campanian ages respectively. The Chonta sands are related to shelfal deposition across Block 1-AB, represented by strand plain and barrier island sediments. The Vivian formation is a massive fluvial sandstone covering all of the Maranon basin and ranging in thickness between 40 and 200 feet. After oil was accumulated, fresh water influxes into the reservoirs of the northern and eastern fields caused oil biodegradation and salinity variation of the reservoir waters, depending upon the intensity of biodegradation. Oil remigration also has been documented for the South Huayari field.

  14. Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture...

    Office of Scientific and Technical Information (OSTI)

    Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture Citation Details In-Document Search Title: Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture ...

  15. Secretary Moniz's Remarks at the Schlesinger Medal Ceremony and Energy Security Symposium in Washington D.C.-- As Delivered

    Office of Energy Efficiency and Renewable Energy (EERE)

    Secretary Moniz's remarks, as delivered, at the Schlesinger Medal Ceremony and Energy Security Symposium in Washington D.C. on October 1, 2014.

  16. The National Science Bowl Students are Here! (The Streets of D.C. Just Got a Little Smarter.)

    Broader source: Energy.gov [DOE]

    Hundreds of America’s best science high school and middle school students are arriving in D.C. today to gear up for the National Science Bowl.

  17. Energy Secretary Moniz's Remarks at CSIS in Washington D.C. on Energy

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

    Security 40 Years after the Embargo - As Delivered | Department of Energy CSIS in Washington D.C. on Energy Security 40 Years after the Embargo - As Delivered Energy Secretary Moniz's Remarks at CSIS in Washington D.C. on Energy Security 40 Years after the Embargo - As Delivered October 24, 2013 - 11:27am Addthis Dr. Ernest Moniz Dr. Ernest Moniz Secretary of Energy Well, thank you, John. I was actually planning to make a long presentation, but I will, in real time, convert it to a short

  18. Energy Department to Host Biomass 2012 Conference in Washington, D.C |

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

    Department of Energy Biomass 2012 Conference in Washington, D.C Energy Department to Host Biomass 2012 Conference in Washington, D.C July 9, 2012 - 4:52pm Addthis NEWS MEDIA CONTACT (202) 586-4940 WASHINGTON - On July 10-11, the U.S. Department of Energy will host its fifth annual conference, Biomass 2012: Confronting Challenges, Creating Opportunities - Sustaining a Commitment to Bioenergy. Biomass 2012 will bring together hundreds of diverse stakeholders in the public and private sectors

  19. Persons Who Received the DC PSC's Emergency Petition and Complaint via

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

    E-mail on August 24, 2005 | Department of Energy Persons Who Received the DC PSC's Emergency Petition and Complaint via E-mail on August 24, 2005 Persons Who Received the DC PSC's Emergency Petition and Complaint via E-mail on August 24, 2005 Docket No. EO-05-01: In response to your August 29, 2005 letter, attached please find a list of all entities and organizations to whom we served the District of Columbia Public Service Commission's (HOC PSC") Petition and Complaint filed on August

  20. D.C. Hydrogen Fuel Station Demonstration Facility | Department of Energy

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

    D.C. Hydrogen Fuel Station Demonstration Facility D.C. Hydrogen Fuel Station Demonstration Facility Addthis Description Below is the text version for the "D.C. Hydrogen Fuel Station Demonstration Facility" video. Text Version The video opens with six men at a ribbon-cutting ceremony. The crowd counts down 3-2-1. The men cut the ribbons, and everyone cheers. Text appears: Energy.gov presents In Partnership with the National Park Service, The Office of Energy Efficiency and Renewable

  1. A room temperature electron cyclotron resonance ion source for the DC-110 cyclotron

    SciTech Connect (OSTI)

    Efremov, A. Bogomolov, S.; Lebedev, A.; Loginov, V.; Yazvitsky, N.

    2014-02-15

    The project of the DC-110 cyclotron facility to provide applied research in the nanotechnologies (track pore membranes, surface modification of materials, etc.) has been designed by the Flerov Laboratory of Nuclear Reactions of the Joint Institute for Nuclear Research (Dubna). The facility includes the isochronous cyclotron DC-110 for accelerating the intensive Ar, Kr, Xe ion beams with 2.5 MeV/nucleon fixed energy. The cyclotron is equipped with system of axial injection and ECR ion source DECRIS-5, operating at the frequency of 18 GHz. This article reviews the design and construction of DECRIS-5 ion source along with some initial commissioning results.

  2. In DC and Around the Nation: Join the National Day of Service on Saturday,

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

    January 19, 2013 | Department of Energy In DC and Around the Nation: Join the National Day of Service on Saturday, January 19, 2013 In DC and Around the Nation: Join the National Day of Service on Saturday, January 19, 2013 January 16, 2013 - 9:22am Addthis Dot Harris Dot Harris Director, Office of Economic Impact and Diversity Americans in all 50 states can honor the legacy of Dr. Martin Luther King, Jr., though living out his values of service, care for your neighbor, and social justice.

  3. Operation of the DC current transformer intensity monitors at FNAL during run II

    SciTech Connect (OSTI)

    Crisp, J.; Fellenz, B.; Heikkinen, D.; Ibrahim, M.A.; Meyer, T.; Vogel, G.; /Fermilab

    2012-01-01

    Circulating beam intensity measurements at FNAL are provided by five DC current transformers (DCCT), one per machine. With the exception of the DCCT in the Recycler, all DCCT systems were designed and built at FNAL. This paper presents an overview of both DCCT systems, including the sensor, the electronics, and the front-end instrumentation software, as well as their performance during Run II.

  4. Optical Investigations of Dust Particles Distribution in RF and DC Discharges

    SciTech Connect (OSTI)

    Ramazanov, T. S.; Dosbolayev, M. K.; Jumabekov, A. N.; Amangaliyeva, R. Zh.; Filatova, I. I.; Azharonok, V. V.

    2008-09-07

    Optical emission spectroscopy is used to study dust particles movement and conditions of a formation of ordered plasma-dust structures in a capacitively coupled RF discharge. 3D binocular diagnostics of plasma-dust structures in dc discharge was made.

  5. Students Recognized in Washington, D.C. for their Winning Bioenergy Infographic

    Broader source: Energy.gov [DOE]

    A team of five freshmen from Williamsburg High School for Architecture and Design in Brooklyn, New York—designed an infographic on the benefits of cellulosic ethanol and were invited as guests to the eight annual conference, Bioenergy 2015, in Washington, D.C.

  6. Use of Facility Contractor Employees for Services to DOE in the Washington, D.C., Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2001-07-12

    To clarify and modify policies and procedures for management of Department of Energy (DOE), including National Nuclear Security Administration (NNSA), facility contractor employees located in the Washington, D.C., area. Cancels DOE N 350.5. Certified 12-28-06. Canceled by DOE O 350.2A.

  7. IMPLEMENTATION OF A DC BUMP AT THE STORAGE RING INJECTION STRAIGHT SECTION

    SciTech Connect (OSTI)

    Wang, G.M.; Shaftan, T.; Kramer, S.K.; Fliller, R.; Guo, W.; Heese, R.; Yu, L.H.; Parker, B.; Willeke, F.J.

    2011-03-28

    The NSLS II beam injection works with a DC septum, a pulsed septum and four fast kicker magnets. The kicker power supplies each produce a two revolution period pulsed field, 5.2 {micro}s half sine waveform, using {approx}5kA drive voltage. The corresponding close orbit bump amplitude is {approx}15mm. It is desired that the bump is transparent to the users for top-off injection. However, high voltage and short pulse power supplies have challenges to maintain pulse-to-pulse stability and magnet-to-magnet reproducibility. To minimize these issues, we propose implementing a DC local bump on top of the fast bump to reduce the fast kicker strength by a factor of 2/3. This bump uses two storage ring corrector magnets plus one additional magnet at the septum to create a local bump. Additionally, these magnets could provide a DC bump to simulate the septum position effects on the store beam lifetime. This paper presents the detail design of this DC injection bump and related beam dynamics.

  8. Poly(ethylene oxide)-Assisted Macromolecular Self-Assembly of Lignin in ABS Matrix for Sustainable Composite Applications

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

    Akato, Kokouvi M.; Tran, Chau D.; Chen, Jihua; Naskar, Amit K.

    2015-11-05

    Here we report the compatibilization of biomass-derived lignin polymer in acrylonitrile butadiene styrene (ABS) thermoplastic matrix without loss of mechanical properties via poly(ethylene oxide) (PEO)-mediated macromolecular self-assembly. ABS was blended with lignin in different concentrations, and blends with 10 wt % PEO (relative to lignin) were prepared. The relative tensile strength improved slightly at low lignin content but diminished rapidly as the lignin content was increased. However, the inclusion of PEO as an interfacial adhesion promoter helped avoid deleterious effects. Dynamic mechanical analysis showed that PEO plasticized the hard phase and thus lowered the activation energy (Ea) for its relaxationmore » but caused stiffening of the soft phase and increased its Ea. Microscopy revealed that incorporating lignin in ABS led to the statistical dispersion of discrete lignin domains (300–1000 nm) which, after PEO addition, were reduced to smaller interconnected particles (200–500 nm). The lignin-extended partially renewable ABS resins showed shear-thinning behavior and reduced viscosity compared to neat ABS. The preferred lignin-loaded compositions reinforced with 20 vol % chopped carbon fibers exhibited mechanical performances (77–80 MPa) equivalent to those of reinforced ABS materials reportedly used in 3D printing applications. In conclusion, this approach could lower the cost of ABS while reducing its carbon footprint.« less

  9. Poly(ethylene oxide)-Assisted Macromolecular Self-Assembly of Lignin in ABS Matrix for Sustainable Composite Applications

    SciTech Connect (OSTI)

    Akato, Kokouvi M.; Tran, Chau D.; Chen, Jihua; Naskar, Amit K.

    2015-11-05

    Here we report the compatibilization of biomass-derived lignin polymer in acrylonitrile butadiene styrene (ABS) thermoplastic matrix without loss of mechanical properties via poly(ethylene oxide) (PEO)-mediated macromolecular self-assembly. ABS was blended with lignin in different concentrations, and blends with 10 wt % PEO (relative to lignin) were prepared. The relative tensile strength improved slightly at low lignin content but diminished rapidly as the lignin content was increased. However, the inclusion of PEO as an interfacial adhesion promoter helped avoid deleterious effects. Dynamic mechanical analysis showed that PEO plasticized the hard phase and thus lowered the activation energy (Ea) for its relaxation but caused stiffening of the soft phase and increased its Ea. Microscopy revealed that incorporating lignin in ABS led to the statistical dispersion of discrete lignin domains (300–1000 nm) which, after PEO addition, were reduced to smaller interconnected particles (200–500 nm). The lignin-extended partially renewable ABS resins showed shear-thinning behavior and reduced viscosity compared to neat ABS. The preferred lignin-loaded compositions reinforced with 20 vol % chopped carbon fibers exhibited mechanical performances (77–80 MPa) equivalent to those of reinforced ABS materials reportedly used in 3D printing applications. In conclusion, this approach could lower the cost of ABS while reducing its carbon footprint.

  10. Bridging a gap between continuum-QCD and ab initio predictions of hadron observables

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

    Binosi, Daniele; Chang, Lei; Papavassiliou, Joannis; Roberts, Craig D.

    2015-01-23

    Within contemporary hadron physics there are two common methods for determining the momentum-dependence of the interaction between quarks: the top-down approach, which works toward an ab initio computation of the interaction via direct analysis of the gauge-sector gap equations; and the bottom-up scheme, which aims to infer the interaction by fitting data within a well-defined truncation of those equations in the matter sector that are relevant to bound-state properties. We unite these two approaches by demonstrating that the renormalisation-group-invariant running-interaction predicted by contemporary analyses of QCDs gauge sector coincides with that required in order to describe ground-state hadron observables usingmorea nonperturbative truncation of QCDs DysonSchwinger equations in the matter sector. This bridges a gap that had lain between nonperturbative continuum-QCD and the ab initio prediction of bound-state properties.less

  11. Ab Initio Many-Body Calculations Of Nucleon-Nucleus Scattering

    SciTech Connect (OSTI)

    Quaglioni, S; Navratil, P

    2008-12-17

    We develop a new ab initio many-body approach capable of describing simultaneously both bound and scattering states in light nuclei, by combining the resonating-group method with the use of realistic interactions, and a microscopic and consistent description of the nucleon clusters. This approach preserves translational symmetry and Pauli principle. We outline technical details and present phase shift results for neutron scattering on {sup 3}H, {sup 4}He and {sup 10}Be and proton scattering on {sup 3,4}He, using realistic nucleon-nucleon (NN) potentials. Our A = 4 scattering results are compared to earlier ab initio calculations. We find that the CD-Bonn NN potential in particular provides an excellent description of nucleon-{sup 4}He S-wave phase shifts. We demonstrate that a proper treatment of the coupling to the n-{sup 10}Be continuum is successful in explaining the parity-inverted ground state in {sup 11}Be.

  12. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea; Luo, Ye Mazzola, Guglielmo Sorella, Sandro; Guidoni, Leonardo

    2015-04-14

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

  13. Preparation and immunoreactivity of high specific activity indium-111-DTPA labeled monoclonal antibody (MoAb) using ultrapure indium-111

    SciTech Connect (OSTI)

    Zoghbi, S.S.; Neumann, R.D.; Gottschalk, A.

    1986-10-01

    The preparation of high-specific activity /sup 111/In-DTPA-MoAb without increasing the number of DTPA molecules per Ab was investigated. Instant thin layer chromatography was used to assay the relationship between labeling efficiencies and specific activities. With ultrapurified /sup 111/In, the specific activity of the radiolabeled MoAb approached the expected theoretic maximum of 100 muCi/microgram. The bioactivity of such high-specific activity preparation showed no degradation as measured by in vitro cell binding assay.

  14. Effcient Shared-array Accesses in Ab Initio Nuclear Structure Calculations

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

    on Multicore Architectures | Argonne Leadership Computing Facility Effcient Shared-array Accesses in Ab Initio Nuclear Structure Calculations on Multicore Architectures Authors: Srinivasa, A., Sosonkina, M., Maris, P., Vary, J.P. With the increase in the processing core counts on modern computing platforms, the main memory accesses present a considerable execution bottleneck, leading to poor scalability in multithreaded applications. Even when the memory is physically divided into separate

  15. A Data Management System for Ab-initio Nuclear Physics Applications |

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

    Argonne Leadership Computing Facility A Data Management System for Ab-initio Nuclear Physics Applications Authors: Liu, F., Mundhe, R., Sosonkina, M., Cockrell, C., Aronnax, M., Maris, P., Vary, J.P. Reproducible Research lies at the very core of the scientific method: an experiment is reproducible if it can be replicated by researchers independent from those that conducted it in the first place. Provenance is an emerging concept in computational sciences. In this work, provenance is

  16. Fungal-specific transcription factor AbPf2 activates pathogenicity in Alternaria brassicicola

    SciTech Connect (OSTI)

    Cho, Yangrae; Ohm, Robin A.; Grigoriev, Igor V.; Srivastava, Akhil

    2012-12-03

    Alternaria brassicicola is a successful saprophyte and necrotrophic plant pathogen. To identify molecular determinants of pathogenicity, we created non-pathogenic mutants of a transcription factor-encoding gene, AbPf2. The frequency and timing of germination and appressorium formation on host plants were similar between the non-pathogenic abpf2 mutants and wild-type A. brassicicola. The mutants were also similar in vitro to wild-type A. brassicicola in terms of vegetative growth, conidium production, and responses to a phytoalexin, reactive oxygen species and osmolites. The hyphae of the mutants grew slowly but did not cause disease symptoms on the surface of host plants. Transcripts of the AbPf2 gene increased exponentially soon after wild-type conidia contacted their host plants . A small amount of AbPf2 protein, as monitored using GFP fusions, was present in young, mature conidia. The protein level decreased during saprophytic growth, but increased and was located primarily in fungal nuclei during pathogenesis. Levels of the proteins and transcripts sharply decreased following colonization of host tissues beyond the initial infection site. When expression of the transcription factor was induced in the wild-type during early pathogenesis, 106 fungal genes were also induced in the wild-type but not in the abpf2 mutants. Notably, 33 of the 106 genes encoded secreted proteins, including eight putative effector proteins. Plants inoculated with abpf2 mutants expressed higher levels of genes associated with photosynthesis, the pentose phosphate pathway and primary metabolism, but lower levels of defense-related genes. Our results suggest that AbPf2 is an important regulator of pathogenesis, but does not affect other cellular processes in A. brassicicola.

  17. Ab initio molecular dynamics simulation of pressure-induced phase transformation of BeO

    SciTech Connect (OSTI)

    Xiao, H. Y.; Duan, G.; Zu, X. T.; Weber, W. J.

    2011-05-05

    Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the rocksalt (RS) structure smoothly at high pressure. The transition pressures obtained from the LDA method are about 40 GPa larger than the GGA result for both WZ ? RS and ZB ? RS phase transformations, and the phase transformation mechanisms revealed by the LDA and GGA methods are different. For WZ ? RS phase transformations both mechanisms obtained from the LDA and GGA methods are not comparable to the previous ab initio MD simulations of WZ BeO at 700 GPa based on the GGA method. It is suggested that the phase transformation mechanisms of BeO revealed by the ab initio MD simulations are affected remarkably by the exchangecorrelation functional employed and the way of applying pressure.

  18. Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface

    SciTech Connect (OSTI)

    Geng, Hua Y.

    2015-02-15

    A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics (AI-PIMD) simulation, without compromising the overall accuracy. To validate the method, the internal energy and free energy of an Einstein crystal are calculated and compared with the analytical solutions. As a preliminary application, we assess the performance of the method in a realistic model—the FCC phase of dense atomic hydrogen, in which the calculated result shows that the acceleration rate is about 3 to 4-fold for a two-level implementation, and can be increased up to 10 times if extrapolation is used. With only 16 beads used for the ab initio potential sampling, this method gives a well converged internal energy. The residual error in pressure is just about 3 GPa, whereas it is about 20 GPa for a plain AI-PIMD calculation with the same number of beads. The vibrational free energy of the FCC phase of dense hydrogen at 300 K is also calculated with an AI-PIMD thermodynamic integration method, which gives a result of about 0.51 eV/proton at a density of r{sub s}=0.912.

  19. The RCK Domain of the KtrAB K+ Transporter: Multiple Conformations of an Octameric Ring

    SciTech Connect (OSTI)

    Albright,R.; Vazquez Ibar, J.; Kim, C.; Gruner, S.; Morais-Cabral, J.

    2006-01-01

    The KtrAB ion transporter is a complex of the KtrB membrane protein and KtrA, an RCK domain. RCK domains regulate eukaryotic and prokaryotic membrane proteins involved in K{sup +} transport. Conflicting functional models have proposed two different oligomeric arrangements for RCK domains, tetramer versus octamer. Our results for the KtrAB RCK domain clearly show an octamer in solution and in the crystal. We determined the structure of this protein in three different octameric ring conformations that resemble the RCK-domain octamer observed in the MthK potassium channel but show striking differences in size and symmetry. We present experimental evidence for the association between one RCK octameric ring and two KtrB membrane proteins. These results provide insights into the quaternary organization of the KtrAB transporter and its mechanism of activation and show that the RCK-domain octameric ring model is generally applicable to other ion-transport systems.

  20. Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture...

    Office of Scientific and Technical Information (OSTI)

    Title: Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture Authors: Navratil, P ; Roth, R ; Quaglioni, S Publication Date: 2011-05-23 OSTI Identifier: 1122228 ...

  1. If you reside in WASHINGTON, DC - MD -VA- WV your salary will range from:

    National Nuclear Security Administration (NNSA)

    If you are employed in the WASHINGTON, DC Metropolitan Area (D.C., Baltimore, Northern VA, Eastern WV, and Southern PA) your salary will range from: Pay Band Pay Plan(s) Minimum Maximum Developmental EN $49,246 $74,872 01 EK/EJ $34,075 $58,511 02 EK/EJ $51,630 $84,855 03 EK/EJ/EN $74,872 $119,238 04 EK/EJ/EN $105,211 $165,300 05 EK/EJ/EN $148,510 $165,300 If you are employed in OAKLAND/LIVERMORE, CA your salary will range from: Pay Band Pay Plan(s) Minimum Maximum Developmental EN $53,579

  2. Photon assisted processes: Probability amplitudes for the absorption and emission of photons and dc-photocurrents

    SciTech Connect (OSTI)

    Micu, C.; Racolta, D.; Papp, E.

    2014-11-24

    In this paper one deals with the derivation of probability amplitudes characterizing the photon assisted injection of electrons in a two-terminal quantum conductor. For this purpose one accounts for spatially constant but time dependent periodic voltages applied on an Ohmic contact. Resorting to the discrete Fourier transform provides the probability amplitudes for the emission and absorption of photons in terms of squared Bessel functions of the first kind and integer order. Several kinds of ac-pulses like sinusoidal and dc+sinusoidal are assumed. Mean square values concerning photon numbers have been discussed in some more detail. Time averages of squared time dependent classical currents and leading corrections to the rescaled dc-photocurrent have also been accounted for.

  3. Ions in solution: Density corrected density functional theory (DC-DFT)

    SciTech Connect (OSTI)

    Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2014-05-14

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup −} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  4. Demonstration of cathode emittance dominated high bunch charge beams in a DC gun-based photoinjector

    SciTech Connect (OSTI)

    Gulliford, Colwyn Bartnik, Adam Bazarov, Ivan; Dunham, Bruce; Cultrera, Luca

    2015-03-02

    We present the results of transverse emittance and longitudinal current profile measurements of high bunch charge (≥100 pC) beams produced in the DC gun-based Cornell energy recovery linac photoinjector. In particular, we show that the cathode thermal and core beam emittances dominate the final 95% and core emittances measured at 9–9.5 MeV. Additionally, we demonstrate excellent agreement between optimized 3D space charge simulations and measurement, and show that the quality of the transverse laser distribution limits the optimal simulated and measured emittances. These results, previously thought achievable only with RF guns, demonstrate that DC gun based photoinjectors are capable of delivering beams with sufficient single bunch charge and beam quality suitable for many current and next generation accelerator projects such as Energy Recovery Linacs and Free Electron Lasers.

  5. Switch contact device for interrupting high current, high voltage, AC and DC circuits

    DOE Patents [OSTI]

    Via, Lester C.; Witherspoon, F. Douglas; Ryan, John M.

    2005-01-04

    A high voltage switch contact structure capable of interrupting high voltage, high current AC and DC circuits. The contact structure confines the arc created when contacts open to the thin area between two insulating surfaces in intimate contact. This forces the arc into the shape of a thin sheet which loses heat energy far more rapidly than an arc column having a circular cross-section. These high heat losses require a dramatic increase in the voltage required to maintain the arc, thus extinguishing it when the required voltage exceeds the available voltage. The arc extinguishing process with this invention is not dependent on the occurrence of a current zero crossing and, consequently, is capable of rapidly interrupting both AC and DC circuits. The contact structure achieves its high performance without the use of sulfur hexafluoride.

  6. Report from the Field: Nutrient and Energy Recovery at DC Water

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

    BLUE PLAINS - WASHINGTON DC NUTRIENT & ENERGY RECOVERY FACILITY DCWater - Mark Ramirez mramirez@dcwater.com District of Columbia Water and Sewer Authority George S. Hawkins, General Manager 2 We have been recognized as a profession that protects the environment and public health. We are now beginning to be recognized as resource stewards, needing to recover and utilize valuable and important resources as well. Introduction WATER RESOURCE RECOVERY FACILITY OUR VISION CLEAN WATER - PROCESSES

  7. VUV generation by adiabatically expanded and excited by a DC electrical discharge Argon gas

    SciTech Connect (OSTI)

    Pipergias, K.; Yasemidis, D.; Reppa, E.; Pentaris, D.; Efthimiopoulos, T.; Merlemis, N.; Giannetas, V.

    2010-11-10

    We investigate the emission of Argon (Ar) gas which is adiabatically expanded through a nozzle and excited using a DC electrical discharge. Because of the expansion and the electronic excitation, Ar dimers and clusters are formed, which give radiation in the second (2nd) and in the third (3rd) continua of Ar, centered at about 126 and 254 nm respectively. We particularly focus our study on the 2nd continuum, in order to develop a laser at this wavelength.

  8. Construction, Qualification, and Low Rate Production Start-up of a DC Bus

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

    Capacitor High Volume Manufacturing Facility with Capacity to Support 100,000 Electric Drive Vehicles | Department of Energy 1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation arravt029_ape_sawyer_2011_p.pdf (670.52 KB) More Documents & Publications Construction, Qualification, and Low Rate Production Start-up of a DC Bus Capacitor High Volume Manufacturing Facility with Capacity to Support 100,000 Electric Drive Vehicles

  9. Method of measuring the dc electric field and other tokamak parameters

    DOE Patents [OSTI]

    Fisch, Nathaniel J.; Kirtz, Arnold H.

    1992-01-01

    A method including externally imposing an impulsive momentum-space flux to perturb hot tokamak electrons thereby producing a transient synchrotron radiation signal, in frequency-time space, and the inference, using very fast algorithms, of plasma parameters including the effective ion charge state Z.sub.eff, the direction of the magnetic field, and the position and width in velocity space of the impulsive momentum-space flux, and, in particular, the dc toroidal electric field.

  10. PPPL engineers design and build state-of-the-art controller for AC to DC

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

    converter that manages plasma in upgraded fusion machine | Princeton Plasma Physics Lab engineers design and build state-of-the-art controller for AC to DC converter that manages plasma in upgraded fusion machine By Raphael Rosen March 7, 2016 Tweet Widget Google Plus One Share on Facebook PPPL scientists Robert Mozulay and Weiguo Que (Photo by Hans Schneider) PPPL scientists Robert Mozulay and Weiguo Que Gallery: A digital firing generator installed in NSTX-U (Photo by Hans Schneider) A

  11. PPPL engineers design and build state-of-the-art controller for AC to DC

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

    converter that manages plasma in upgraded fusion machine | Princeton Plasma Physics Lab engineers design and build state-of-the-art controller for AC to DC converter that manages plasma in upgraded fusion machine By Raphael Rosen March 7, 2016 Tweet Widget Google Plus One Share on Facebook PPPL scientists Robert Mozulay and Weiguo Que (Photo by Hans Schneider) PPPL scientists Robert Mozulay and Weiguo Que Gallery: One of the digital firing generators installed in NSTX-U (Photo by Hans

  12. Ultraviolet and electron irradiation of DC-704 siloxane oil in zinc orthotitanate paint

    SciTech Connect (OSTI)

    Mossman, D.L.; Barsh, M.K.; Greenberg, S.A.

    1982-01-01

    Discrepancies exist between accelerated laboratory simulation and geosynchronous orbit flight data for zinc orthotitanate (ZOT) paint degradation. The effects of ultraviolet and electron irradiation on ZOT contaminated with DC-704 silicone oil are reported. In-situ solar absorptance and emittance changes for contaminated and clean specimens are discussed with reference to post-test surface morphology, determined by scanning electron microscope analysis. Features of the contaminated ZOT degradation kinetics correlate with orbital performance.

  13. D-C electric arc furnace -- A trend-setting technology in steelmaking

    SciTech Connect (OSTI)

    Muller, H.G.; Patuzzi, A.A. ); Nix, E.H. )

    1994-05-01

    Advantages of the d-c furnace in comparison with the a-c system include: a major reduction in electrode consumption; lower power consumption; less flicker; and improved temperature and composition control. Of the four basic types of bottom electrode (anode) design, the fin-type system provides closer control of arc behavior. With a current maximum tapping weight of 150 tons, full potential is limited by the maximum diameter of available electrodes.

  14. Method and apparatus for generating radiation utilizing DC to AC conversion with a conductive front

    DOE Patents [OSTI]

    Dawson, J.M.; Mori, W.B.; Lai, C.H.; Katsouleas, T.C.

    1998-07-14

    Method and apparatus ar disclosed for generating radiation of high power, variable duration and broad tunability over several orders of magnitude from a laser-ionized gas-filled capacitor array. The method and apparatus convert a DC electric field pattern into a coherent electromagnetic wave train when a relativistic ionization front passes between the capacitor plates. The frequency and duration of the radiation is controlled by the gas pressure and capacitor spacing. 4 figs.

  15. Method and apparatus for generating radiation utilizing DC to AC conversion with a conductive front

    DOE Patents [OSTI]

    Dawson, John M.; Mori, Warren B.; Lai, Chih-Hsiang; Katsouleas, Thomas C.

    1998-01-01

    Method and apparatus for generating radiation of high power, variable duration and broad tunability over several orders of magnitude from a laser-ionized gas-filled capacitor array. The method and apparatus convert a DC electric field pattern into a coherent electromagnetic wave train when a relativistic ionization front passes between the capacitor plates. The frequency and duration of the radiation is controlled by the gas pressure and capacitor spacing.

  16. Washington, DC'

    Office of Legacy Management (LM)

    If you have any questionsplease feel free to.call me at 3dli427-1721 or Dr. W. Alexander Williams (301-427-17.19) of my staff...; : , Enclosures 'Off-SiteSavannah RiverDivision ...

  17. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock; David A. Walthall

    2006-05-07

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various different energy sources potentially including fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch synthesis involves the initiation or activation of CO and H{sub 2} bonds, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. Commercially viable catalysts include supported Co and Co-alloys. Over the first two years of this project we have used ab initio methods to determine the adsorption energies for all reactants, intermediates, and products along with the overall reaction energies and their corresponding activation barriers over the Co(0001) surface. Over the third year of the project we developed and advanced an ab initio-based kinetic Monte Carlo simulation code to simulate Fischer Tropsch synthesis. This report details our work over the last year which has focused on the derivation of kinetic parameters for the elementary steps involved in FT synthesis from ab initio density functional theoretical calculations and the application of the kinetic Monte Carlo algorithm to simulate the initial rates of reaction for FT over the ideal Co(0001) surface. The results from our simulations over Co(0001) indicate the importance of stepped surfaces for the activation of adsorbed CO. In addition, they demonstrate that the dominant CH{sub x}* surface intermediate under steady state conditions is CH*. This strongly suggests that hydrocarbon coupling

  18. EXPLORING INTERMEDIATE (5-40 AU) SCALES AROUND AB AURIGAE WITH THE PALOMAR FIBER NULLER

    SciTech Connect (OSTI)

    Kühn, J.; Mennesson, B.; Liewer, K.; Martin, S.; Loya, F.; Serabyn, E.; Millan-gabet, R.

    2015-02-10

    We report on recent K{sub s} -band interferometric observations of the young pre-main-sequence star AB Aurigae obtained with the Palomar Fiber Nuller (PFN). Reaching a contrast of a few 10{sup –4} inside a field of view extending from 35 to 275 mas (5-40 AU at AB Aur's distance), the PFN is able to explore angular scales that are intermediate between those accessed by coronagraphic imaging and long baseline interferometry. This intermediate region is of special interest given that many young stellar objects are believed to harbor extended halos at such angular scales. Using destructive interference (nulling) between two sub-apertures of the Palomar 200 inch telescope and rotating the telescope pupil, we measured a resolved circumstellar excess at all probed azimuth angles. The astrophysical null measured over the full rotation is fairly constant, with a mean value of 1.52%, and a slight additional azimuthal modulation of ±0.2%. The isotropic astrophysical null is indicative of circumstellar emission dominated by an azimuthally extended source, possibly a halo, or one or more rings of dust, accounting for several percent of the total K{sub s}-band flux. The modest azimuthal variation may be explained by some skewness or anisotropy of the spatially extended source, e.g., an elliptical or spiral geometry, or clumping, but it could also be due to the presence of a point source located at a separation of ∼120 mas (17 AU) with ∼6 × 10{sup –3} of the stellar flux. We combine our results with previous Infrared Optical Telescope Array observations of AB Aur at H band, and demonstrate that a dust ring located at ∼30 mas (4.3 AU) represents the best-fitting model to explain both sets of visibilities. We are also able to test a few previously hypothesized models of the incoherent component evident at longer interferometric baselines.

  19. Ab initio calculations of the electronic structure of silicon nanocrystals doped with shallow donors (Li, P)

    SciTech Connect (OSTI)

    Kurova, N. V. Burdov, V. A.

    2013-12-15

    The results of ab initio calculations of the electronic structure of Si nanocrystals doped with shallow donors (Li, P) are reported. It is shown that phosphorus introduces much more significant distortions into the electronic structure of the nanocrystal than lithium, which is due to the stronger central cell potential of the phosphorus ion. It is found that the Li-induced splitting of the ground state in the conduction band of the nanocrystal into the singlet, doublet, and triplet retains its inverse structure typical for bulk silicon.

  20. Testing the density matrix expansion against ab initio calculations of trapped neutron drops

    SciTech Connect (OSTI)

    Bogner, S. K.; Hergert, H.; Furnstahl, R. J.; Kortelainen, Erno M; Stoitsov, M. V.; Maris, Pieter; Vary, J. P.

    2011-01-01

    Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron drop systems in harmonic traps by comparing to Hartree-Fock (HF) and ab initio no-core full configuration (NCFC) calculations with a model interaction (Minnesota potential). The new DME with exact treatment of Hartree contributions is found to best reproduce HF results and supplementing the functional with fit Skyrme-like contact terms shows systematic improvement toward the full NCFC results.

  1. Initial oxidation of TiAl: An ab-initio investigation

    SciTech Connect (OSTI)

    Bakulin, Alexander V. Kulkova, Svetlana E.; Hu, Qing-Miao; Yang, Rui

    2014-11-14

    We present ab-initio investigation of oxygen adsorption up to two monolayer coverage on the stoichiometric TiAl(100) surface to illustrate the initial oxidation stage. The formation of band gap near the Fermi level demonstrates the transformation from metal to oxide surface with increasing oxygen coverage. The oxidation of Ti rather than Al is observed from our electronic structure calculations. The energy barriers of oxygen diffusion between different sites on surface as well as in subsurface and bulk region are derived. It is shown that the diffusion of oxygen is much easier on the surface than that into the subsurface region.

  2. AB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING

    SciTech Connect (OSTI)

    David S. Sholl

    2003-09-25

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts.

  3. Continuous measurement of blast furnace burden profile at SSAB Tunnplat AB

    SciTech Connect (OSTI)

    Virtala, J.; Edberg, N.; Hallin, M. . Ironmaking Division)

    1993-01-01

    A unique profile meter system is installed on Blast Furnace No. 2 in SSAB - Swedish Steel AB, Lulea, Sweden. This system measures the charge material burden profile across the furnace top diameter before and after each charge. The system generates real-time data, which is graphically presented by the system on a monitor and includes burden descent speed, layer thickness of the coke and ore (corrected for descent), ore to coke ratio, and burden skewing. The system is described along with operational results.

  4. Vehicle Technologies Office Merit Review 2014: DC Fast Charging Effects on Battery Life and EVSE Efficiency and Security Testing

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by Idaho National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about DC fast charging...

  5. Residential Energy Efficiency Research Planning Meeting Summary Report: Washington, D.C. - October 27-28, 2011

    SciTech Connect (OSTI)

    Not Available

    2012-02-01

    This report summarizes key findings and outcomes from the U.S. Department of Energy's Building America Residential Energy Efficiency Research Planning meeting, held on October 28-29, 2011, in Washington, D.C.

  6. Comparative Study of DC and AC Microgrids in Commercial Buildings Across Different Climates and Operating Profiles: Preprint

    SciTech Connect (OSTI)

    Fregosi, D.; Ravula, S.; Brhlik, D.; Saussele, J.; Frank, S.; Bonnema, E.; Scheib, J.; Wilson, E.

    2015-04-22

    Bosch has developed and demonstrated a novel DC microgrid system designed to maximize utilization efficiency for locally generated photovoltaic energy while offering high reliability, safety, redundancy, and reduced cost compared to equivalent AC systems. Several demonstration projects validating the system feasibility and expected efficiency gains have been completed and additional ones are in progress. This work gives an overview of the Bosch DC microgrid system and presents key results from a large simulation study done to estimate the energy savings of the Bosch DC microgrid over conventional AC systems. The study examined the system performance in locations across the United States for several commercial building types and operating profiles and found that the Bosch DC microgrid uses generated PV energy 6%–8% more efficiently than traditional AC systems.

  7. Data:12a45141-7972-4ec8-a2dc-37fedc8133d3 | Open Energy Information

    Open Energy Info (EERE)

    ec8-a2dc-37fedc8133d3 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  8. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2005-06-13

    As petroleum prices continue to rise and the United States seeks to reduce its dependency on foreign oil, there is a renewed interest in the research and development of more efficient and alternative energy sources, such as fuel cells. One approach is to utilize processes that can produce long-chain hydrocarbons from other sources. One such reaction is Fischer-Tropsch synthesis. Fischer-Tropsch synthesis is a process by which syngas (CO and H{sub 2}) is converted to higher molecular weight hydrocarbons. The reaction involves a complex set of bond-breaking and bond-making reactions, such as CO and H{sub 2} activation, hydrocarbon hydrogenation reactions, and hydrocarbon coupling reactions. This report details our initial construction of an ab initio based kinetic Monte Carlo code that can be used to begin to simulate Fischer-Tropsch synthesis over model Co(0001) surfaces. The code is based on a stochastic kinetic formalism that allows us to explicitly track the transformation of all reactants, intermediates and products. The intrinsic kinetics for the simulations were derived from the ab initio results that we reported in previous year summaries.

  9. Operator evolution for ab initio electric dipole transitions of 4He

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

    Schuster, Micah D.; Quaglioni, Sofia; Johnson, Calvin W.; Jurgenson, Eric D.; Navartil, Petr

    2015-07-24

    A goal of nuclear theory is to make quantitative predictions of low-energy nuclear observables starting from accurate microscopic internucleon forces. A major element of such an effort is applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence of ab initio calculations as a function of the model space size. The consistent simultaneous transformation of external operators, however, has been overlooked in applications of the theory, particularly for nonscalar transitions. We study the evolution of the electric dipole operator in the framework of the similarity renormalization group method and apply the renormalized matrix elements to the calculationmore » of the 4He total photoabsorption cross section and electric dipole polarizability. All observables are calculated within the ab initio no-core shell model. Furthermore, we find that, although seemingly small, the effects of evolved operators on the photoabsorption cross section are comparable in magnitude to the correction produced by including the chiral three-nucleon force and cannot be neglected.« less

  10. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with “fairways” or “industries” added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet “list_of_contents.csv” in the folder “SupportingInfo”. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder “combining_metrics”.

  11. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

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

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with fairways or industries added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet list_of_contents.csv in the folder SupportingInfo. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder combining_metrics.

  12. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    SciTech Connect (OSTI)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-28

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ?37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup ?1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm{sup ?1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  13. Ground state analytical ab initio intermolecular potential for the Cl{sub 2}-water system

    SciTech Connect (OSTI)

    Hormain, Laureline; Monnerville, Maurice Toubin, Cline; Duflot, Denis; Pouilly, Brigitte; Briquez, Stphane; Bernal-Uruchurtu, Margarita I.; Hernndez-Lamoneda, Ramn

    2015-04-14

    The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} ? H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by the comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.

  14. 4He+n+n continuum within an ab initio framework

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

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

    2014-07-16

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

  15. Pulsed DC magnetron sputtered piezoelectric thin film aluminum nitride – Technology and piezoelectric properties

    SciTech Connect (OSTI)

    Stoeckel, C. Kaufmann, C.; Hahn, R.; Schulze, R.; Billep, D.; Gessner, T.

    2014-07-21

    Pulsed DC magnetron sputtered aluminum nitride (AlN) thin films are prepared on several seed layers and at different sputtering conditions. The piezoelectric c-axis (002) orientation of the AlN is analyzed with X-ray diffraction method. The transverse piezoelectric coefficient d{sub 31} is determined with a Laser-Doppler-Vibrometer at cantilevers and membranes by analytical calculations and finite element method. Additionally, thin film AlN on bulk silicon is used to characterize the longitudinal piezoelectric charge coefficient d{sub 33}.

  16. Suirr 300, 955 L*Enfwu Plaza. S. Iv.. Washingron. D.C. 200242174.

    Office of Legacy Management (LM)

    Suirr 300, 955 L*Enfwu Plaza. S. Iv.. Washingron. D.C. 200242174. 7117-03.87.cdy.43 23 September 1987 M r. Andrew Wallo, III, NE-23 Division of Facility & Site Decommissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear M r. Wallo: I ELIMINATION~RECOMMENDATION -- COLLEGES AND "NIY$RfITIES / t kphonc (202) d.t%xO The attached elimination recommendation was prepared lin accordance with your suggestion during our meeting on 22 September! The recommenda includes 26

  17. MHD simulations of DC helicity injection for current drive in tokamaks

    SciTech Connect (OSTI)

    Sovinec, C.R.; Prager, S.C.

    1994-12-01

    MHD computations of DC helicity injection in tokamak-like configurations show current drive with no ``loop voltage`` in a resistive, pressureless plasma. The self-consistently generated current profiles are unstable to resistive modes that partially relax the profile through the MHD dynamo mechanism. The current driven by the fluctuations leads to closed contours of average poloidal flux. However, the 1% fluctuation level is large enough to produce a region of stochastic magnetic field. A limited Lundquist number (S) scan from 2.5 {times} 10{sup 3} to 4 {times} 10{sup 4} indicates that both the fluctuation level and relaxation increase with S.

  18. DOEINVIl0845-51 DC-703 GROUNDWATER FLOW NEAR THE SHOAL SITE,

    Office of Legacy Management (LM)

    DOEINVIl0845-51 DC-703 GROUNDWATER FLOW NEAR THE SHOAL SITE, SAND SPRINGS RANGE, NEVADA: IMPACT OF DENSITY-DRIVEN FLOW Prepared by Jenny Chapman, Todd Mihevc, and Alan McKay Submitted to Nevada Operations Office U.S. Department of Energy Las Vegas, Nevada September 1994 Publication #45130 This report was prepared as an account of work sponsored by the United States Government Neither the United States nor the United States Department of Energy, nor any of their employees, makes any warranty,

  19. DC superconducting quantum interference device usable in nuclear quadrupole resonance and zero field nuclear magnetic spectrometers

    DOE Patents [OSTI]

    Fan, Non Q.; Clarke, John

    1993-01-01

    A spectrometer for measuring the nuclear quadrupole resonance spectra or the zero-field nuclear magnetic resonance spectra generated by a sample is disclosed. The spectrometer uses an amplifier having a dc SQUID operating in a flux-locked loop for generating an amplified output as a function of the intensity of the signal generated by the sample. The flux-locked loop circuit includes an integrator. The amplifier also includes means for preventing the integrator from being driven into saturation. As a result, the time for the flux-locked loop to recover from the excitation pulses generated by the spectrometer is reduced.

  20. DC superconducting quantum interference device usable in nuclear quadrupole resonance and zero field nuclear magnetic spectrometers

    DOE Patents [OSTI]

    Fan, N.Q.; Clarke, J.

    1993-10-19

    A spectrometer for measuring the nuclear quadrupole resonance spectra or the zero-field nuclear magnetic resonance spectra generated by a sample is disclosed. The spectrometer uses an amplifier having a dc SQUID operating in a flux-locked loop for generating an amplified output as a function of the intensity of the signal generated by the sample. The flux-locked loop circuit includes an integrator. The amplifier also includes means for preventing the integrator from being driven into saturation. As a result, the time for the flux-locked loop to recover from the excitation pulses generated by the spectrometer is reduced. 7 figures.

  1. Use of Facility Contractor Employees for Services to DOE in the Washington, D.C., Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1999-04-15

    To clarify and modify policies and procedures for management of Department of Energy (DOE) facility contractor employees located in the Washington, D.C., area. A facility contractor employee is any employee of either a contractor responsible for managing a Department-owned facility, such as a National Laboratory, or a subcontractor of such a contractor. Facility contractor means any contractor performing under a Management and Operating (M&O), Management and Integration (M&I), or Environmental Restoration Management Contractor (ERMC) contract awarded by a DOE contracting officer. Canceled by DOE O 350.2.

  2. Demonstration of LED Retrofit Lamps at the Smithsonian American Art Museum, Washington, DC

    SciTech Connect (OSTI)

    Miller, Naomi J.; Rosenfeld, Scott M.

    2012-06-22

    This report documents observations and results obtained from a lighting demonstration project conducted under the U.S. Department of Energy GATEWAY Solid-State Lighting (SSL) Technology Demonstration Program at the Smithsonain American Art Museum in Washington, DC. LED Lamp samples were tested in the museum workshop, temporarily installed in a gallery for feedback, and ultimately replaced all traditional incandescent lamps in one gallery of modernist art at the American Art Museum and partially replacing lamps in two galleries at the Musesum's Renwick Gallery. This report describes the selection and testing process, technology challenges, perceptions, economics, energy use, and mixed results of usign LED replacement lamps in art galleries housing national treasures.

  3. Enfmt Plaza. S. W.. Washingron, DC 200262174. Tekphonr: (202) 488~MU0

    Office of Legacy Management (LM)

    369s . I Suite 300, 955 L' Enfmt Plaza. S. W.. Washingron, DC 200262174. Tekphonr: (202) 488~MU0 7117-03.87.cdy.43 23 September 1987 CA Mr. Andrew Wallo, III, NE-23 Division of Facility 8 Site Decommissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear Mr. Wallo: IhI . o-01 nA.os ELIMINATION RECOMMENDATION -- COLLEGES AND UNIVERSITIES iVA.0-05 kl Q.O3- The attached elimination recommendation was prepared in accordance ML.05 with your suggestion during our meeting on 22

  4. Low-altitude remote sensing dataset of DEM and RGB mosaic for AB corridor on July 13 2013 and L2 corridor on July 21 2013

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

    Baptiste Dafflon

    2015-04-07

    Low-altitude remote sensing dataset including DEM and RGB mosaic for AB (July 13 2013) and L2 corridor (July 21 2013)

  5. Imaging findings and pharmacokinetics of 111-indium ZME-018 monoclonal antibody (MoAb) in malignant melanoma

    SciTech Connect (OSTI)

    Murray, J.L.; Rosenblum, M.; Lamki, L.; Haynie, T.P.; Glenn, H.; Jahns, M.; Plager, C.; Hersh, E.M.; Unger, M.; Carlo, D.L.

    1985-05-01

    13 patients with metastatic melanoma were studied using 5 mCi of In-111 labeled MoAb ZME-018 which reacts with GP 240 melanoma-associated antigen. The MoAb was infused over 2 h at doses of 2.5 mg (5 pts), 5 mg (5 pts), and 10 mg (3 pts). Total body tomograms and planar spot views with region of interest analysis were performed at 4, 24 and 72 hours post infusion. No adverse side effects were noted. There was rapid distribution to spleen, bone, bone marrow, liver, and testes. Tumor sites could be visualized as early as 24 hours but were more easily seen at 72 hours when the background activity was less. 20 of 46 (43%) previously documented metastases were identified. More sites imaged with increasing concentrations of MoAB, I.E., 25% at 2.5 mg; 67% at 5 mg; 70% at 10 mg. Tumor localization occurred in a significant number of patients especially at MoAb doses above 2.5 mg. In two instances, uptake of 111-In occurred in previously undiagnosed sites. The pharmacokinetics of MoAb were analyzed at each dose level. At the 5 mg dose, the terminal phase half-life for 111-In in plasma was 24.5 +- 2.7 hours. The apparent volume of distribution (Vd) was 4.03 +- 5iota similar to the plasma value, and the calculated clearance rate for 111-In label was 0.0259 + 0.002 ml/kg/min. Mean urinary excretion of 111-In label was 8.7 +- 0.6% of the administered dose over 48 hours after administration. The calculated pharmacokinetic parameters were independent of antibody dose. ZME 018 was cleared more rapidly from plasma, compared to previous studies with P97 antimelanoma MoAb.

  6. Transparent conducting Al-doped ZnO thin films prepared by magnetron sputtering with dc and rf powers applied in combination

    SciTech Connect (OSTI)

    Minami, Tadatsugu; Ohtani, Yuusuke; Miyata, Toshihiro; Kuboi, Takeshi

    2007-07-15

    A newly developed Al-doped ZnO (AZO) thin-film magnetron-sputtering deposition technique that decreases resistivity, improves resistivity distribution, and produces high-rate depositions has been demonstrated by dc magnetron-sputtering depositions that incorporate rf power (dc+rf-MS), either with or without the introduction of H{sub 2} gas into the deposition chamber. The dc+rf-MS preparations were carried out in a pure Ar or an Ar+H{sub 2} (0%-2%) gas atmosphere at a pressure of 0.4 Pa by adding a rf component (13.56 MHz) to a constant dc power of 80 W. The deposition rate in a dc+rf-MS deposition incorporating a rf power of 150 W was approximately 62 nm/min, an increase from the approximately 35 nm/min observed in dc magnetron sputtering with a dc power of 80 W. A resistivity as low as 3x10{sup -4} {omega} cm and an improved resistivity distribution could be obtained in AZO thin films deposited on substrates at a low temperature of 150 deg. C by dc+rf-MS with the introduction of hydrogen gas with a content of 1.5%. This article describes the effects of adding a rf power component (i.e., dc+rf-MS deposition) as well as introducing H{sub 2} gas into dc magnetron-sputtering preparations of transparent conducting AZO thin films.

  7. Simulation Study of an Extended Density DC Glow Toroidal Plasma Source

    SciTech Connect (OSTI)

    Granda-Gutierrez, E. E.; Piedad-Beneitez, A. de la; Lopez-Callejas, R.; Godoy-Cabrera, O. G.; Benitez-Read, J. S.; Pacheco-Sotelo, J. O.; Pena-Eguiluz, R.; Mercado-Cabrera, A.; Valencia A, R.; Barocio, S. R.

    2006-12-04

    Conventional wisdom assigns the DC glow discharge regime to plasma currents below {approx}500 mA values, beyond which the discharge falls into the anomalous glow and the turbulent arc regimes. However, we have found evidence that, during toroidal discharges, this barrier can be ostensibly extended up to 800 mA. Thus, a computer simulation has been applied to the evolution of the main electrical characteristics of such a glow discharge plasma in a toroidal vessel in order to design and construct a respective voltage/current controlled source. This should be able to generate a DC plasma in the glow regime with which currents in the range 10-3-100 A can be experimented and 109-1010 cm-3 plasma densities can be achieved to PIII optimization purposes. The plasma is modelled as a voltage-controlled current source able to be turned on whenever the breakdown voltage is reached across the gap between the anode and the vessel wall. The simulation outcome fits well our experimental measurements showing that the plasma current obeys power laws that are dependent on the power current and other control variables such as the gas pressure.

  8. INFORMATION: Audit Report on The Office of Secure Transportation DC-9 Aircraft Refurbishment

    SciTech Connect (OSTI)

    2009-05-01

    The National Nuclear Security Administration's (NNSA) Office of Secure Transportation (OST) maintains a fleet of seven aircraft to transport sensitive items, equipment and security personnel. Based on increasing requirements for transporting components and security personnel, OST decided to add a heavy transport aircraft to meet the Department's weapons surety and emergency response missions. In 2004, as a replacement following the sale of a portion of its fleet, OST acquired a DC-9 cargo aircraft that had been excessed by the U.S. military. Prior to integrating the DC-9 into its fleet, NNSA ordered a refurbishment of the aircraft. This refurbishment project was to permit the aircraft to be certified to civil air standards so that it could transport passengers for site visits, training and other travel. The NNSA Service Center (Service Center) awarded a contract for the refurbishment of the aircraft in December 2004. In recent years, the Office of Inspector General has addressed a number of issues relating to the Department's aircraft management activities and services. As part of our ongoing review process and because of the national security importance of its fleet of aircraft, we conducted this review to determine whether OST had an effective and efficient aviation management program.

  9. Simulations for preliminary design of a multi-cathode DC electron gun for eRHIC

    SciTech Connect (OSTI)

    Wu, Q.; Ben-Zvi, I.; Chang, X.; Skaritka, J.

    2010-05-23

    The proposed electron ion collider, eRHIC, requires a large average polarized electron current of 50 mA, which is more than 20 times higher than the present experimental output of a single, highly polarized electron source, based on cesiated super-lattice GaAs. To meet eRHIC's requirement for current, we designed a multicathode DC electron gun for injection. The twenty-four GaAs cathodes emit electrons in sequence, then are combined on axis by a rotating field (or 'funnelled'). In addition to its ultra-high vacuum requirements, the multicathode DC electron gun will place high demand on the electric field symmetry, the magnetic field shielding, and on preventing arcing. In this paper, we discuss our results from a 3D simulation of the latest model for this gun. The findings will guide the actual design in future. Their preliminary design of a multi-cathode electron source for eRHIC demonstrated tolerable fields and reasonable results in both field and particle simulations.

  10. Quantum fluctuations and isotope effects in ab initio descriptions of water

    SciTech Connect (OSTI)

    Wang, Lu; Markland, Thomas E.; Ceriotti, Michele

    2014-09-14

    Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical nature of the nuclei. Here, we provide a fully ab initio determination of the isotope exchange free energy and fractionation ratio of hydrogen and deuterium in water treating exactly nuclear quantum effects and explicitly modeling the quantum nature of the electrons. This allows us to assess how quantum effects in water manifest as isotope effects, and unravel how the interplay between electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water.

  11. Ab initio calculations of singlet and triplet excited states of chlorine nitrate and nitric acid

    SciTech Connect (OSTI)

    Grana, A.M.; Head-Gordon, M. |; Lee, T.J.

    1995-03-16

    Ab initio calculations of vertical excitations to single and triplet excited states of chlorine nitrate and nitric acid are reported, using the CIS, CIS(D), and CCSD methods. The effects of basis set composition and calculational methods are investigated. The nature of the electronic transitions are examined by decomposing the difference density into the sum of detachment and attachment densities. Counterparts for the three lowest singlet excited states of nitric acid survive relatively unperturbed in chlorine nitrate, while other low lying singlet states of chlorine nitrate appear to be directly dissociative in the CIO chromophore. These results suggest an assignment of the two main peaks in the experimental chlorine nitrate absorption spectrum. In addition, triplet vertical excitations and the lowest optimized triplet geometries of both molecules are studied. 70 refs., 2 figs., 6 tabs.

  12. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

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

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser,more » electron and ion irradiations.« less

  13. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

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

    Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-12-11

    In this study, we report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropicmore » component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum.« less

  14. Pressure effect on elastic anisotropy of crystals from ab initio simulations: The case of silicate garnets

    SciTech Connect (OSTI)

    Mahmoud, A.; Erba, A. Dovesi, R.; Doll, K.

    2014-06-21

    A general methodology has been devised and implemented into the solid-state ab initio quantum-mechanical CRYSTAL program for studying the evolution under geophysical pressure of the elastic anisotropy of crystalline materials. This scheme, which fully exploits both translational and point symmetry of the crystal, is developed within the formal frame of one-electron Hamiltonians and atom-centered basis functions. Six silicate garnet end-members, among the most important rock-forming minerals of the Earth's mantle, are considered, whose elastic anisotropy is fully characterized under high hydrostatic compressions, up to 60 GPa. The pressure dependence of azimuthal anisotropy and shear-wave birefringence of seismic wave velocities for these minerals are accurately simulated and compared with available single-crystal measurements.

  15. An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics

    SciTech Connect (OSTI)

    Nakamura, Makoto Obata, Masao; Morishita, Tetsuya; Oda, Tatsuki; Institute of Science and Engineering, Kanazawa University, Kanazawa 920-1192

    2014-05-14

    We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecular dynamics. The mean force, which is the derivative of the free energy with respect to the reaction coordinate, is estimated using density functional theory (DFT) in the present approach, which is expected to provide an accurate free energy profile along the reaction coordinate. We apply this new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptide molecule and reconstruct one- and two-dimensional free energy profiles in the framework of DFT. The resultant free energy profile is compared with that obtained by the thermodynamic integration method and by the previous LogMFD calculation using an empirical force-field, showing that FP-LogMFD is a promising method to calculate free energy without empirical force-fields.

  16. Experimental and ab initio study of the photofragmentation of DNA and RNA sugars

    SciTech Connect (OSTI)

    Ha, D. T.; Huels, M. A.; Huttula, M.; Urpelainen, S.; Kukk, E.

    2011-09-15

    The photoelectron-photoion-photoion coincidence method is used to measure the photodissociation of doubly charged D-ribose (C{sub 5}H{sub 10}O{sub 5}), the RNA sugar molecules, and 2-deoxy-D-ribose (C{sub 5}H{sub 10}O{sub 4}), the DNA sugar molecules, following normal Auger decay after initial C 1s and O 1s core ionizations. The fragment identification is facilitated by measuring isotopically labeled D-ribose, such as D-ribose deuterated at C(1), and with {sup 13}C at the C(5) position. Ab initio quantum chemistry calculations are used to gain further insight into the abundant appearance of the CHO{sup +} fragment.

  17. AB INITIO STUDIES OF COKE FORMATION ON NI CATALYSTS DURING METHANE REFORMING

    SciTech Connect (OSTI)

    David S. Sholl

    2004-09-25

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H on several flat and stepped Ni surfaces has also been characterized experimentally.

  18. Ab Initio Studies of Coke Formation on Ni Catalysts During Methane Reforming

    SciTech Connect (OSTI)

    David S. Sholl

    2006-03-05

    The atomic-scale processes that control the formation of carbon deposits on Ni catalysts in reforming applications are poorly understood. Ab initio Density Functional Theory calculations have been used to examine several key elementary steps in the complex network of chemical reactions that precedes carbon formation on practical catalysts. Attention has been focused on the disproportionation of CO. A comparative study of this reaction on flat and stepped crystal planes of Ni has provided the first direct evidence that surface carbon formation is driven by elementary reactions occurring at defect sites on Ni catalysts. The adsorption and diffusion of atomic H on several flat and stepped Ni surfaces has also been characterized experimentally.

  19. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

    This dataset conforms to the Tier 3 Content Model for Geologic Reservoirs Version 1.0. It contains the known hydrocarbon reservoirs within the study area of the GPFA-AB Phase 1 Task 2, Natural Reservoirs Quality Analysis (Project DE-EE0006726). The final values for Reservoir Productivity Index (RPI) and uncertainty (in terms of coefficient of variation, CV) are included. RPI is in units of liters per MegaPascal-second (L/MPa-s), quantified using permeability, thickness of formation, and depth. A higher RPI is more optimal. Coefficient of Variation (CV) is the ratio of the standard deviation to the mean RPI for each reservoir. A lower CV is more optimal. Details on these metrics can be found in the Reservoirs_Methodology_Memo.pdf uploaded to the Geothermal Data Repository Node of the NGDS in October of 2015.

  20. Communication: GAIMS—generalized ab initio multiple spawning for both internal conversion and intersystem crossing processes

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

    Curchod, Basile F. E.; Rauer, Clemens; Marquetand, Philipp; Gonzalez, Leticia; Martinez, Todd J.

    2016-03-11

    Full Multiple Spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking place between electronic states with the same spin multiplicity. This Communication presents a generalization of the full and ab initio Multiple Spawning methods to both internal conversion (mediated by nonadiabatic coupling terms) and intersystem crossing events (triggered by spin-orbit coupling matrix elements) based on a spin-diabatic representation. Lastly, the results of two numerical applications, a model system and the deactivation of thioformaldehyde, validate the presented formalismmore » and its implementation.« less

  1. AB INITIO Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion

    SciTech Connect (OSTI)

    Ching, Wai-Yim

    2013-12-31

    In this final scientific/technical report covering the period of 3.5 years started on July 1, 2011, we report the accomplishments on the study of thermo-mechanical properties of Mo-based intermetallic compounds under NETL support. These include computational method development, physical properties investigation of Mo-based compounds and alloys. The main focus is on the mechanical and thermo mechanical properties at high temperature since these are the most crucial properties for their potential applications. In particular, recent development of applying ab initio molecular dynamic (AIMD) simulations to the T1 (Mo{sub 5}Si{sub 3}) and T2 (Mo{sub 5}SiB{sub 2}) phases are highlighted for alloy design in further improving their properties.

  2. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    SciTech Connect (OSTI)

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.

  3. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

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

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-samplemore » classification accuracy achieved by our feature pair with those reported previously.« less

  4. Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

    SciTech Connect (OSTI)

    Wang, Cong; Zhang, Ping; Li, Zi; Li, DaFang

    2015-10-15

    Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

  5. Electronic states of lithium passivated germanium nanowires: An ab-initio study

    SciTech Connect (OSTI)

    Trejo, A.; Carvajal, E.; Vzquez-Medina, R.; Cruz-Irisson, M.

    2014-05-15

    A study of the electronic and structural properties of germanium nanowires (GeNWs) was performed using the ab-initio Density Functional Theory within the generalized gradient approximation where electron-ion interactions are described by ultrasoft pseudopotentials. To study the effects of the lithium in the surface of the GeNWs we compare the electronic band structures of Hydrogen passivated GeNWs with those of partial and totally Li passivated GeNWs. The nanowires were constructed in the [001], [111] and [110] directions, using the supercell model to create different wire diameters. The results show that in the case of partial Li passivation there are localized orbitals near the valence band maximum, which would create a p-doped-kind of state. The total Li passivation created metallic states for all the wires.

  6. Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

    SciTech Connect (OSTI)

    Yang, Li; Zu, Xiaotao T.; Gao, Fei

    2008-08-01

    Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters HenVm (n, m=0 to 4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy of 0.10 eV. The binding energies of an interstitial He atom and an isolated vacancy to a HenVm cluster are also obtained from the calculated formation energies of the clusters. We find that the divacancy and tri--vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters. The interactions of He atoms with a vacancy are found to be in good agreement with the experimental results.

  7. Emergent properties of nuclei from ab initio coupled-cluster calculations

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

    Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; Papenbrock, T.

    2016-05-17

    Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

  8. Self-oscillating AB diblock copolymer developed by post modification strategy

    SciTech Connect (OSTI)

    Ueki, Takeshi E-mail: ryo@cross.t.u-tokyo.ac.jp; Onoda, Michika; Tamate, Ryota; Yoshida, Ryo E-mail: ryo@cross.t.u-tokyo.ac.jp; Shibayama, Mitsuhiro

    2015-06-15

    We prepared AB diblock copolymer composed of hydrophilic poly(ethylene oxide) segment and self-oscillating polymer segment. In the latter segment, ruthenium tris(2,2′-bipyridine) (Ru(bpy){sub 3}), a catalyst of the Belousov-Zhabotinsky reaction, is introduced into the polymer architecture based on N-isopropylacrylamide (NIPAAm). The Ru(bpy){sub 3} was introduced into the polymer segment by two methods; (i) direct random copolymerization (DP) of NIPAAm and Ru(bpy){sub 3} vinyl monomer and (ii) post modification (PM) of Ru(bpy){sub 3} with random copolymer of NIPAAm and N-3-aminopropylmethacrylamide. For both the diblock copolymers, a bistable temperature region (the temperature range; ΔT{sub m}), where the block copolymer self-assembles into micelle at reduced Ru(bpy){sub 3}{sup 2+} state whereas it breaks-up into individual polymer chain at oxidized Ru(bpy){sub 3}{sup 3+} state, monotonically extends as the composition of the Ru(bpy){sub 3} increases. The ΔT{sub m} of the block copolymer prepared by PM is larger than that by DP. The difference in ΔT{sub m} is rationalized from the statistical analysis of the arrangement of the Ru(bpy){sub 3} moiety along the self-oscillating segments. By using the PM method, the well-defined AB diblock copolymer having ΔT{sub m} (ca. 25 °C) large enough to cause stable self-oscillation can be prepared. The periodic structural transition of the diblock copolymer in a dilute solution ([Polymer] = 0.1 wt. %) is closely investigated in terms of the time-resolved dynamic light scattering technique at constant temperature in the bistable region. A macroscopic viscosity oscillation of a concentrated polymer solution (15 wt. %) coupled with the periodic microphase separation is also demonstrated.

  9. DC-AC Cascaded H-Bridge Multilevel Boost Inverter With No Inductors for Electric/Hybrid Electric Vehicle Applications

    SciTech Connect (OSTI)

    Tolbert, Leon M; Ozpineci, Burak; Du, Zhong; Chiasson, John N

    2009-01-01

    This paper presents a cascaded H-bridge multilevel boost inverter for electric vehicle (EV) and hybrid EV (HEV) applications implemented without the use of inductors. Currently available power inverter systems for HEVs use a dc-dc boost converter to boost the battery voltage for a traditional three-phase inverter. The present HEV traction drive inverters have low power density, are expensive, and have low efficiency because they need a bulky inductor. A cascaded H-bridge multilevel boost inverter design for EV and HEV applications implemented without the use of inductors is proposed in this paper. Traditionally, each H-bridge needs a dc power supply. The proposed design uses a standard three-leg inverter (one leg for each phase) and an H-bridge in series with each inverter leg which uses a capacitor as the dc power source. A fundamental switching scheme is used to do modulation control and to produce a five-level phase voltage. Experiments show that the proposed dc-ac cascaded H-bridge multilevel boost inverter can output a boosted ac voltage without the use of inductors.

  10. Crystallization and preliminary X-ray analysis of AbsC, a novel regulator of antibiotic production in Streptomyces coelicolor

    SciTech Connect (OSTI)

    Stevenson, Clare E. M.; Kock, Holger; Mootien, Saraspadee; Davies, San C.; Bibb, Mervyn J.; Lawson, David M.

    2007-03-01

    A novel regulator of antibiotic production in S. coelicolor, AbsC, has been crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. X-ray data to 2.25 resolution were collected on station PX 14.1 at Daresbury. Crystals of recombinant AbsC (subunit MW = 18 313 Da; 158 amino acids), a novel regulator of antibiotic production from Streptomyces coelicolor, were grown by vapour diffusion. The protein crystallizes in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 43.53, b = 121.30, c = 143.75 . Native data to a resolution of 2.25 were recorded at station PX 14.1 (Daresbury) from a single crystal. Preliminary analysis of these data suggests that the asymmetric unit contains four copies of the AbsC monomer, giving an estimated solvent content of 47.0%. AbsC belongs to the MarR family of proteins that mediate ligand-responsive transcriptional control.

  11. Frequency multiplexed flux locked loop architecture providing an array of DC SQUIDS having both shared and unshared components

    DOE Patents [OSTI]

    Ganther, Jr., Kenneth R.; Snapp, Lowell D.

    2002-01-01

    Architecture for frequency multiplexing multiple flux locked loops in a system comprising an array of DC SQUID sensors. The architecture involves dividing the traditional flux locked loop into multiple unshared components and a single shared component which, in operation, form a complete flux locked loop relative to each DC SQUID sensor. Each unshared flux locked loop component operates on a different flux modulation frequency. The architecture of the present invention allows a reduction from 2N to N+1 in the number of connections between the cryogenic DC SQUID sensors and their associated room temperature flux locked loops. Furthermore, the 1.times.N architecture of the present invention can be paralleled to form an M.times.N array architecture without increasing the required number of flux modulation frequencies.

  12. Construction, Qualification, and Low Rate Production Start‐up of a DC Bus Capacitor High Volume Manufacturing Facility with Capacity to Support 100,000 Electric Drive Vehicles

    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.

  13. Influence of a transverse magnetic field on arc root movements in a dc plasma torch: Diamagnetic effect of arc column

    SciTech Connect (OSTI)

    Kim, Keun Su

    2009-03-23

    The effect of a transverse magnetic field on the anodic arc root movement inside a dc plasma torch has been investigated. The arc voltage fluctuation, which represents the degree of the arc instability, was reduced to 28.6% of the original value and the high frequency components in the voltage signal also decreased in their magnitudes. The inherent arc instability in a dc thermal plasma torch seems to be suppressed by a diamagnetic effect of the arc column. Furthermore, the measured voltage wave forms indicated that the arc root attachment mode would be controllable by a transverse magnetic field.

  14. Current-voltage characteristics of dc corona discharges in air between coaxial cylinders

    SciTech Connect (OSTI)

    Zheng, Yuesheng; Zhang, Bo He, Jinliang

    2015-02-15

    This paper presents the experimental measurement and numerical analysis of the current-voltage characteristics of dc corona discharges in air between coaxial cylinders. The current-voltage characteristics for both positive and negative corona discharges were measured within a specially designed corona cage. Then the measured results were fitted by different empirical formulae and analyzed by the fluid model. The current-voltage characteristics between coaxial cylinders can be expressed as I = C(U − U{sub 0}){sup m}, where m is within the range 1.5–2.0, which is similar to the point-plane electrode system. The ionization region has no significant effect on the current-voltage characteristic under a low corona current, while it will affect the distribution for the negative corona under a high corona current. The surface onset fields and ion mobilities were emphatically discussed.

  15. High-Density EMI Filter Design for DC-Fed Motor Drives

    SciTech Connect (OSTI)

    Lai, Rixin; Maillet, Yoann; Wang, Shuo; Wang, Fei; Burgos, Rolando; Boroyevich, Dushan

    2010-01-01

    This paper presents strategies to reduce both differential-mode (DM) and common-mode (CM) noise using a passive filter in a dc-fed motor drive. The paper concentrates on the type of grounding and the components to optimize filter size and performance. Grounding schemes, material comparison between ferrite and nanocrystalline cores, and a new integrated filter structure are presented. The integrated structure maximizes the core window area and increases the leakage inductance by integrating both CM and DM inductances onto one core. Small-signal and large-signal experiments validate the structure, showing it to have reduced filter size and good filtering performance when compared with standard filters at both low and high frequencies.

  16. Design of DC-contact RF MEMS switch with temperature stability

    SciTech Connect (OSTI)

    Sun, Junfeng; Li, Zhiqun; Zhu, Jian; Yu, Yuanwei; Jiang, Lili

    2015-04-15

    In order to improve the temperature stability of DC-contact RF MEMS switch, a thermal buckle-beam structure is implemented. The stability of the switch pull-in voltage versus temperature is not only improved, but also the impact of stress and stress gradient on the drive voltage is suppressed. Test results show that the switch pull-in voltage is less sensitive to temperature between -20 °C and 100 °C. The variable rate of pull-in voltage to temperature is about -120 mV/°C. The RF performance of the switch is stable, and the isolation is almost independent of temperature. After being annealed at 280 °C for 12 hours, our switch samples, which are suitable for packaging, have less than 1.5% change in the rate of pull-in voltage.

  17. Dynamics of CN+alkane reactions by crossed-beam dc slice imaging

    SciTech Connect (OSTI)

    Huang Cunshun; Li Wen; Estillore, Armando D.; Suits, Arthur G.

    2008-08-21

    The hydrogen atom abstraction reactions of CN (X {sup 2}{sigma}{sup +}) with alkanes have been studied using the crossed molecular beam technique with dc slice ion imaging at collision energies of 7.5 and 10.8 kcal/mol. The product alkyl radical images were obtained via single photon ionization at 157 nm for the reactions of CN (X {sup 2}{sigma}{sup +}) with n-butane, n-pentane, n-hexane, and cyclohexane. From analysis of the images, we obtained the center-of-mass frame product angular distributions and translational energy distributions directly. The results indicate that the products are largely backscattered and that most of the available energy ({approx}80%-85%) goes to the internal energy of the products. The reaction dynamics is discussed in light of recent kinetics data, theoretical calculations, and results for related halogen and oxygen atom reactions.

  18. Impute DC link (IDCL) cell based power converters and control thereof

    DOE Patents [OSTI]

    Divan, Deepakraj M.; Prasai, Anish; Hernendez, Jorge; Moghe, Rohit; Iyer, Amrit; Kandula, Rajendra Prasad

    2016-04-26

    Power flow controllers based on Imputed DC Link (IDCL) cells are provided. The IDCL cell is a self-contained power electronic building block (PEBB). The IDCL cell may be stacked in series and parallel to achieve power flow control at higher voltage and current levels. Each IDCL cell may comprise a gate drive, a voltage sharing module, and a thermal management component in order to facilitate easy integration of the cell into a variety of applications. By providing direct AC conversion, the IDCL cell based AC/AC converters reduce device count, eliminate the use of electrolytic capacitors that have life and reliability issues, and improve system efficiency compared with similarly rated back-to-back inverter system.

  19. Experimental results from a DC photocathode electron gun for an IR FEL

    SciTech Connect (OSTI)

    Kehne, D.; Engwall, D.; Legg, R.; Shinn, M.

    1997-10-01

    A 350 keV DC photocathode gun capable of delivering the high-brightness CW electron beam necessary for Jefferson Lab`s infrared free-electron laser is described. The gun is to be used with a superconducting radiofrequency linac operating at 1.497 GHz and is mode-locked to the 40th subharmonic of the fundamental using a Nd:YLF drive laser. The gun provides 20--25 ps bunches at up to 135 pC/bunch. Experimental measurements of transverse and longitudinal beam properties are presented. Transverse emittance is measured using a slit-wire scanner emittance meter, and energy spread is measured using the slit and a spectrometer magnet. Longitudinal emittance is measured using a combination of sampling aperture, kicker cavity, slit and spectrometer. Measurements for bunch charges of 135 pC are described and compared with simulations.

  20. Point of collapse and continuation methods for large ac/dc systems

    SciTech Connect (OSTI)

    Canizares, C.A. ); Alvarado, F.L. )

    1993-02-01

    This paper describes the implementation of both Point of Collapse (PoC) methods and continuation methods for the computation of voltage collapse points (saddle-node bifurcations) in large ac/dc systems. A comparison of the performance of these methods is presented for real systems of up to 2,158 buses. The paper discusses computational details of the implementation of the PoC and continuation methods, and the unique challenges encountered due to the presence of high voltage direct current (HVDC) transmission, area interchange power control regulating transformers, and voltage and reactive power limits. The characteristics of a robust PoC power flow program are presented, and its application to detection and solution of voltage stability problems is demonstrated.

  1. Term Assignments of Contractors to the Washington D.C. Area.

    Broader source: Energy.gov [DOE]

    On July 2, 2013 the DOE Office of the Inspector General issued Audit Report Number 0890 entitled, "Follow-up Audit on Term Assignments of Contractor Employees." The audit was conducted as a follow-up of the FY 2005 audit of "Management of Facility Contractors Assigned to the Washington D.C. area DOE/IG 0710." The earlier report found instances where assignment justifications were insufficient, costs appeared excessive and allowances inconsistent. The follow-up audit recognized improved management of assignments but noted assignment justifications and cost management could be improved. The report recommended DOE determine prior year actual costs to assist in calculating the estimated costs for the upcoming year of multi-year assignments and ensure assignment records in the Departmental Management and Tracking System (DMATS) are accurate.

  2. Crossed-beam DC slice imaging of fluorine atom reactions with linear alkanes

    SciTech Connect (OSTI)

    Shi, Yuanyuan; Kamasah, Alexander; Joalland, Baptiste; Suits, Arthur G.

    2015-05-14

    We report the reaction dynamics of F atom with selected alkanes studied by crossed beam scattering with DC slice ion imaging. The target alkanes are propane, n-butane, and n-pentane. The product alkyl radicals are probed by 157 nm single photon ionization following reaction at a collision energy of ∼10 kcal mol{sup −1}. The analyzed data are compared with the corresponding theoretical studies. Reduced translational energy distributions for each system show similar trends with little of the reaction exoergicity appearing in translation. However, the pentane reaction shows a somewhat smaller fraction of available energy in translation than the other two, suggesting greater energy channeled into pentyl internal degrees of freedom. The center-of-mass angular distributions all show backscattering as well as sharp forward scattering that decreases in relative intensity with the size of the molecule. Possible reasons for these trends are discussed.

  3. Control method for peak power delivery with limited DC-bus voltage

    DOE Patents [OSTI]

    Edwards, John; Xu, Longya; Bhargava, Brij B.

    2006-09-05

    A method for driving a neutral point-clamped multi-level voltage source inverter supplying a synchronous motor is provided. A DC current is received at a neutral point-clamped multi-level voltage source inverter. The inverter has first, second, and third output nodes. The inverter also has a plurality of switches. A desired speed of a synchronous motor connected to the inverter by the first second and third nodes is received by the inverter. The synchronous motor has a rotor and the speed of the motor is defined by the rotational rate of the rotor. A position of the rotor is sensed, current flowing to the motor out of at least two of the first, second, and third output nodes is sensed, and predetermined switches are automatically activated by the inverter responsive to the sensed rotor position, the sensed current, and the desired speed.

  4. Meeting Summary Advanced Light Water Reactor Fuels Industry Meeting Washington DC October 27 - 28, 2011

    SciTech Connect (OSTI)

    Not Listed

    2011-11-01

    The Advanced LWR Fuel Working Group first met in November of 2010 with the objective of looking 20 years ahead to the role that advanced fuels could play in improving light water reactor technology, such as waste reduction and economics. When the group met again in March 2011, the Fukushima incident was still unfolding. After the March meeting, the focus of the program changed to determining what we could do in the near term to improve fuel accident tolerance. Any discussion of fuels with enhanced accident tolerance will likely need to consider an advanced light water reactor with enhanced accident tolerance, along with the fuel. The Advanced LWR Fuel Working Group met in Washington D.C. on October 72-18, 2011 to continue discussions on this important topic.

  5. Studies on optoelectronic properties of DC reactive magnetron sputtered chromium doped CdO thin films

    SciTech Connect (OSTI)

    Hymavathi, B. Rao, T. Subba; Kumar, B. Rajesh

    2014-10-15

    Cr doped CdO thin films were deposited on glass substrates by DC reactive magnetron sputtering method and subsequently annealed from 200 °C to 500 °C. X-ray diffraction analysis showed that the films exhibit (1 1 1) preferred orientation. The optical transmittance of the films increases from 64% to 88% with increasing annealing temperature. The optical band gap values were found to be decreased from 2.77 to 2.65 eV with the increase of annealing temperature. The decrease in optical band gap energy with increasing annealing temperature can be attributed to improvement in the crystallinity of the films and may also be due to quantum confinement effect. A minimum resistivity of 2.23 × 10{sup −4} Ω.cm and sheet resistance of 6.3 Ω/sq is obtained for Cr doped CdO film annealed at 500 °C.

  6. Volatilization and redox testing in a DC arc melter: FY-93 and FY-94

    SciTech Connect (OSTI)

    Grandy, J.D.; Sears, J.W.; Soelberg, N.R.; Reimann, G.A.; McIlwain, M.E.

    1996-07-01

    The purpose of these experiments was to study the dissolution, retention, volatilization, and trapping of transuranic radionuclide elements (TRUs), mixed fission and activation products, and high vapor pressure metals (HVPMS) during processing in a high temperature arc furnace. In all cases, surrogate elements (lanthanides) were used in place of radioactive ones. The experiments were conducted utilizing a small DC arc melter developed at the Idaho National Engineering Laboratory (INEL) Research Center (IRC). The small arc melter was originally developed in 1992 and has been used previously for waste form studies of iron enriched basalt (IEB) and IEB with zirconium and titanium additions (IEB4). Section 3 contains a description of the small arc melter and its operational capabilities are discussed in Chapter 4. The remainder of the document describes each testing program and then discusses results and findings.

  7. Analysis of Fe Nanoparticles Using XPS Measurements Under D.C. or Pulsed-Voltage Bias

    SciTech Connect (OSTI)

    Suzer, Sefik; Baer, Donald R.; Engelhard, Mark H.

    2010-06-16

    The impact of solution exposure on the charging properties of oxide coatings on Fe metal-core oxide-shells has been examined by sample biasing during XPS measurements. The Fe nanoparticles were suspended in relatively unreactive acetone and were analyzed after particle containing solutions were deposited on SiO2/Si substrates, and/or Au substrates. The particle and substrate combinations were subjected to 10V d.c. biasing in the form of square waves (SQW) pulses with 5V amplitude. The samples experienced variable degrees of charging for which low energy electrons at ~1 eV, 20?A and low energy Ar+ ions were used to minimize. Application of d.c. bias and/or square wave pulses drastically influences the extent of charging, which is utilized to gather additional analytical information about the sample under investigation. This approach allows separation of otherwise overlapping peaks. Accordingly, the O1s peaks of the silicon oxide substrate, the iron oxide nanoparticles, and that of the casting solvent can be separated from each other. Similarly the C1s peak belonging to the solvent can be separated from that of the adventitious carbon. The charging shifts of the iron nanoparticles are strongly influenced by the surrounding solvent. Hence, acetone exhibits the largest shift, water the smallest, and methanol in between. Dynamical measurements performed by application of the voltage stress in the form of SQW pulses gives information about the time constants of the processes involved, which led us postulate that these charging properties we probe in these systems, stem mainly from ionic movement(s).

  8. A monitoring campaign for Luhman 16AB. I. Detection of resolved near-infrared spectroscopic variability

    SciTech Connect (OSTI)

    Burgasser, Adam J.; Gillon, Michal; Jehin, E.; Delrez, L.; Opitom, C.; Faherty, Jacqueline K.; Radigan, Jacqueline; Triaud, Amaury H. M. J.; Plavchan, Peter

    2014-04-10

    We report resolved near-infrared spectroscopic monitoring of the nearby L dwarf/T dwarf binary WISE J104915.57531906.1AB (Luhman 16AB), as part of a broader campaign to characterize the spectral energy distribution and temporal variability of this system. A continuous 45 minute sequence of low-resolution IRTF/SpeX data spanning 0.8-2.4 ?m were obtained, concurrent with combined-light optical photometry with ESO/TRAPPIST. Our spectral observations confirm the flux reversal of this binary, and we detect a wavelength-dependent decline in the relative spectral fluxes of the two components coincident with a decline in the combined-light optical brightness of the system over the course of the observation. These data are successfully modeled as a combination of achromatic (brightness) and chromatic (color) variability in the T0.5 Luhman 16B, consistent with variations in overall cloud opacity; and no significant variability was found in L7.5 Luhman 16A, consistent with recent resolved photometric monitoring. We estimate a peak-to-peak amplitude of 13.5% at 1.25 ?m over the full light curve. Using a simple two-spot brightness temperature model for Luhman 16B, we infer an average cold covering fraction of ?30%-55%, varying by 15%-30% over a rotation period assuming a ?200-400 K difference between hot and cold regions. We interpret these variations as changes in the covering fraction of a high cloud deck and corresponding 'holes' which expose deeper, hotter cloud layers, although other physical interpretations are possible. A Rhines scale interpretation for the size of the variable features explains an apparent correlation between period and amplitude for Luhman 16B and the variable T dwarfs SIMP 0136+0933 and 2MASS J2139+0220, and predicts relatively fast winds (1-3 km s{sup 1}) for Luhman 16B consistent with light curve evolution on an advective time scale (1-3 rotation periods). The strong variability observed in this flux reversal brown dwarf pair supports the model of

  9. Microstructure and hydriding studies of AB/sub 5/ hydrogen storage compounds. Final report

    SciTech Connect (OSTI)

    Goodell, P.D.; Sandrock, G.D.; Huston, E.L.

    1980-01-01

    New data on the microstructure, pressure-composition-temperature, and absorption/desorption kinetics of AB/sub 5/ metal hydrides are presented. The most significant result to emerge from the investigation is that many of the AB/sub 5/ metal hydrides, especially the LaNi/sub 5/ related materials, show instantaneous absorption and desorption response in proportion to the amount of cooling or heating which is provided. Eight categories of materials were studied: reference alloys (LaNi/sub 5/, LaNi/sub 4/ /sub 9/Al/sub 0/ /sub 1/, LaNi/sub 3/Co/sub 2/); Ni second phase particles (LaNi/sub 5/ /sub 67/, LaNi/sub 7/, LaNi/sub 11/ /sub 3/); eutectoid microstructure (SmCo/sub 5/); other second phases (LaNi/sub 3/ /sub 8/Fe/sub 1/ /sub 2/, LaNi/sub 3/ /sub 5/Cr/sub 1/ /sub 5/, LaNi/sub 4/Cr, LaNi/sub 4/Si; LaNi/sub 4/Sn, MNi/sub 4/Sn, MNi/sub 4/ /sub 3/Al/sub 0/ /sub 7/); substitutional elements (LaNi/sub 4/Cu, LaNi/sub 4/ /sub 5/Pd/sub 0/ /sub 5/, LaNi/sub 4/ /sub 7/Sn/sub 0/ /sub 3/, LaNi/sub 4/ /sub 8/C/sub 0/ /sub 2/, MNi/sub 4/ /sub 3/Mn/sub 0/ /sub 7/); surface active elements (LaNi/sub 4/ /sub 8/B/sub 0/ /sub 2/, LaNi/sub 4/ /sub 9/S/sub 0/ /sub 1/, LaNi/sub 4/ /sub 9/Se/sub 0/ /sub 1/); large diameter atom substitutions (Mg/sub 0/ /sub 1/La/sub 0/ /sub 9/Ni/sub 5/, Ca/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Sr/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Ba/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/); other compositions (LaNi/sub 3/); and Pd plating (electroless plated samples and mechanically alloyed specimens).

  10. DOE’s Second National Cleanup Workshop Set for Sept. 14-15 in the Washington, D.C. Area

    Broader source: Energy.gov [DOE]

    WASHINGTON, D.C. – DOE, in cooperation with the Energy Communities Alliance and Energy Facility Contractors Group, is set to hold the second DOE National Cleanup Workshop on Sept. 14-15, 2016, at the Hilton Alexandria Mark Center in Alexandria, Va.

  11. Ab initio carbon capture in open-site metal-organic frameworks

    SciTech Connect (OSTI)

    Dzubak, AL; Lin, LC; Kim, J; Swisher, JA; Poloni, R; Maximoff, SN; Smit, B; Gagliardi, L

    2012-08-19

    During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions.

  12. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2002-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction product was found to be weakly adsorbed on Co. Analysis of the microscopic reverse reaction of water activation indicates that this process has a very low activation barrier. Consequently, any water which forms desorbs or is activated to form surface hydroxyl intermediates.

  13. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    SciTech Connect (OSTI)

    Brites, Vincent; Mitrushchenkov, Alexander O.; Léonard, Céline; Peterson, Kirk A.

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

  14. Ferromagnetic ordering of Cr and Fe doped p-type diamond: An ab initio study

    SciTech Connect (OSTI)

    Benecha, E. M.; Lombardi, E. B.

    2014-02-21

    Ferromagnetic ordering of transition metal dopants in semiconductors holds the prospect of combining the capabilities of semiconductors and magnetic systems in single hybrid devices for spintronic applications. Various semiconductors have so far been considered for spintronic applications, but low Curie temperatures have hindered room temperature applications. We report ab initio DFT calculations on the stability and magnetic properties of Fe and Cr impurities in diamond, and show that their ground state magnetic ordering and stabilization energies depend strongly on the charge state and type of co-doping. We predict that divacancy Cr{sup +2} and substitutional Fe{sup +1} order ferromagnetically in p-type diamond, with magnetic stabilization energies (and magnetic moment per impurity ion) of 16.9 meV (2.5 μ{sub B}) and 33.3 meV (1.0 μ{sub B}), respectively. These magnetic stabilization energies are much larger than what has been achieved in other semiconductors at comparable impurity concentrations, including the archetypal dilute magnetic semiconductor GaAs:Mn. In addition, substitutional Fe{sup +1} exhibits a strong half-metallic character, with the Fermi level crossing bands in only the spin down channel. These results, combined with diamond’s extreme properties, demonstrate that Cr or Fe dopedp-type diamond may successfully be considered in the search for room temperature spintronic materials.

  15. Classification of AB O 3 perovskite solids: a machine learning study

    SciTech Connect (OSTI)

    Pilania, G.; Balachandran, P. V.; Gubernatis, J. E.; Lookman, T.

    2015-07-23

    Here we explored the use of machine learning methods for classifying whether a particularABO3chemistry forms a perovskite or non-perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, theAandBionic radii relative to the radius of O, and the bond valence distances between theAandBions from the O atoms), we used machine learning to create a hyper-dimensional partial dependency structure plot using all three feature pairs or any two of them. Doing so increased the accuracy of our predictions by 2–3 percentage points over using any one pair. We also included the Mendeleev numbers of theAandBatoms to this set of feature pairs. Moreover, doing this and using the capabilities of our machine learning algorithm, the gradient tree boosting classifier, enabled us to generate a new type of structure plot that has the simplicity of one based on using just the Mendeleev numbers, but with the added advantages of having a higher accuracy and providing a measure of likelihood of the predicted structure.

  16. Ab initio study of point defects near stacking faults in 3C-SiC

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

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

  17. A misaligned prograde orbit for Kepler-13 Ab via doppler tomography

    SciTech Connect (OSTI)

    Johnson, Marshall C.; Cochran, William D.; Gullikson, Kevin; Albrecht, Simon; Winn, Joshua N.; Dodson-Robinson, Sarah E.

    2014-07-20

    Transiting planets around rapidly rotating stars are not amenable to precise radial velocity observations, such as are used for planet candidate validation, as they have wide, rotationally broadened stellar lines. Such planets can, however, be observed using Doppler tomography, wherein stellar absorption line profile distortions during transit are spectroscopically resolved. This allows the validation of transiting planet candidates and the measurement of the stellar spin-planetary orbit (mis)alignment, which is an important statistical probe of planetary migration processes. We present Doppler tomographic observations that provide direct confirmation of the hot Jupiter Kepler-13 Ab and also show that the planet has a prograde, misaligned orbit with λ = 58.°6 ± 2.°0. Our measured value of the spin-orbit misalignment is in significant disagreement with the value of λ = 23° ± 4° previously measured by Barnes et al. (2011) from the gravity-darkened Kepler light curve. We also place an upper limit of 0.75 M{sub ☉} (95% confidence) on the mass of Kepler-13 C, the spectroscopic companion to Kepler-13 B, which is the proper-motion companion of the planet host star Kepler-13 A.

  18. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

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

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were notmore » extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.« less

  19. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

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

    Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.; Schmidt, Jordan R.

    2016-06-23

    Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

  20. Ab initio many-body calculations of nucleon-4He scattering with three-nucleon forces

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

    Hupin, Guillaume; Langhammer, Joachim; Navratil, Petr; Quaglioni, Sofia; Calci, Angelo; Roth, Robert

    2013-11-27

    We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force integration kernels, and discuss computational aspects of two alternative implementations. The extended theoretical framework is then applied to nucleon-4He elastic scattering using similarity-renormalization-group (SRG)-evolved nucleon-nucleon plus 3N potentials derived from chiral effective field theory. We analyze the convergence properties of the calculated phase shifts and explore their dependence upon the SRG evolution parameter. We include up to six excited states of the 4He target and find significant effects from themore » inclusion of the chiral 3N force, e.g., it enhances the spin-orbit splitting between the 3/2– and 1/2– resonances and leads to an improved agreement with the phase shifts obtained from an accurate R-matrix analysis of the five-nucleon experimental data. As a result, we find remarkably good agreement with measured differential cross sections at various energies below the d+3H threshold, while analyzing powers manifest larger deviations from experiment for certain energies and angles.« less

  1. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

    SciTech Connect (OSTI)

    Chen Shilu; Fang Weihai

    2009-08-07

    In the present paper we report a theoretical study on mechanistic photodissociation of acetaldehyde (CH{sub 3}CHO). Stationary structures for H{sub 2} and CO eliminations in the ground state (S{sub 0}) have been optimized with density functional theory method, which is followed by the intrinsic reaction coordinate and ab initio molecular dynamics calculations to confirm the elimination mechanism. Equilibrium geometries, transition states, and intersection structures for the C-C and C-H dissociations in excited states were determined by the complete-active-space self-consistent field (CASSCF) method. Based on the CASSCF optimized structures, the potential energy profiles for the dissociations were refined by performing the single-point calculations using the multireference configuration interaction method. Upon the low-energy irradiation of CH{sub 3}CHO (265 nm<{lambda}<318 nm), the T{sub 1} C-C bond fission following intersystem crossing from the S{sub 1} state is the predominant channel and the minor channel, the ground-state elimination to CH{sub 4}+CO after internal conversion (IC) from S{sub 1} to S{sub 0}, could not be excluded. With the photon energy increasing, another pathway of IC, achieved via an S{sub 1}/S{sub 0} intersection point resulting from the S{sub 1} C-C bond fission, becomes accessible and increases the yield of CH{sub 4}+CO.

  2. Ab-initio study of donor-acceptor codoping for n-type CuO

    SciTech Connect (OSTI)

    Peng, Yuan; Wang, Junling, E-mail: jlwang@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Zheng, Jianwei [Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 (Singapore); Wu, Ping [Engineering Product Development, Singapore University of Technology and Design, 20 Dover Drive, Singapore 138682 (Singapore)

    2014-10-28

    Single n-type dopant in CuO has either a deep donor level or limited solubility, inefficient in generating free electrons. We have performed ab-initio study of the donor-acceptor codoping to obtain n-type CuO. Our results show that N codoping can slightly improve the donor level of Zr and In by forming shallower n-type complexes (Zr{sub Cu}-N{sub O} and 2In{sub Cu}-N{sub O}), but their formation energies are too high to be realized in experiments. However, Li codoping with Al and Ga is found to be relatively easy to achieve. 2Al{sub Cu}-Li{sub Cu} and 2Ga{sub Cu}-Li{sub Cu} have shallower donor levels than single Al and Ga by 0.14?eV and 0.08?eV, respectively, and their formation energies are reasonably low to act as efficient codopants. Moreover, Li codoping with both Al and Ga produce an empty impurity band just below the host conduction band minimum, which may reduce the donor ionization energy at high codoping concentrations.

  3. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    SciTech Connect (OSTI)

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

  4. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

    SciTech Connect (OSTI)

    Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun; Wang, Sanwu; Guo, Jing; Shen, Yaogen

    2015-02-14

    Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

  5. Ab initio calculation of the electronic absorption spectrum of liquid water

    SciTech Connect (OSTI)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa; Departamento de Qumica e Bioqumica, Faculdade de Cincias, Universidade de Lisboa, 1749-016 Lisboa; Instituto de Fsica da Universidade de So Paulo, CP 66318, 05314-970 So Paulo, SP

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the OH stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  6. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    SciTech Connect (OSTI)

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-12-28

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

  7. Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon

    SciTech Connect (OSTI)

    Biswas, Parthapratim; Drabold, D. A.; Atta-Fynn, Raymond

    2014-12-28

    A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms from the networks. Two representative models with 16 and 18 at.?% of hydrogen are studied in this work. The result shows that the microstructure of the a-Si:H network consists of several microvoids and few molecular hydrogen for concentration above 15 at.?% H. The microvoids are highly irregular in shape and size, and have a linear dimension of 57?. The internal surface of a microvoid is found to be decorated with 49 hydrogen atoms in the form of monohydride SiH configurations as observed in nuclear magnetic resonance experiments. The microstructure consists of (0.91.4)% hydrogen molecules of total hydrogen in the networks. These observations are consistent with the outcome of infrared spectroscopy, nuclear magnetic resonance, and calorimetry experiments.

  8. Characterizing the AB Doradus moving group via high-resolution spectroscopy and kinematic traceback

    SciTech Connect (OSTI)

    McCarthy, Kyle; Wilhelm, Ronald J.

    2014-10-01

    We present a detailed analysis of 10 proposed F and G members of the nearby, young moving group AB Doradus (ABD). Our sample was obtained using the 2.7 m telescope at the McDonald Observatory with the coude echelle spectrograph, achieving R ? 60,000 and signal-to-noise ratio ?200. We derive spectroscopic T {sub eff}, log(g), [Fe/H], and microturbulance (v{sub t} ) using a bootstrap method of the TGVIT software resulting in typical errors of 33K in T {sub eff}, 0.08 dex in log(g), 0.03 dex in [Fe/H], and 0.13 km s{sup 1} in v{sub t} . Characterization of the ABD sample is performed in three ways: (1) chemical homogeneity, (2) kinematic traceback, and (3) isochrone fitting. We find the average metal abundance is [M/H] = 0.03 0.06 with a traceback age of 125 Myr. Our stars were fit to three different evolutionary models and we found that the best match to our ABD sample is the YREC [M/H] = 0.1 model. In our sample of 10 stars, we identify 1 star that is a probable non-member, 3 enigmatic stars, and 6 stars with confirmed membership. We also present a list of chemically coherent stars from this study and the Barenfeld et al. study.

  9. Administered activity and metastatic cure probability during radioimmunotherapy of ovarian cancer in nude mice with {sup 211}At-MX35 F(ab'){sub 2}

    SciTech Connect (OSTI)

    Elgqvist, Joergen . E-mail: jorgen.elgqvist@radfys.gu.se; Andersson, Hakan; Bernhardt, Peter; Baeck, Tom; Claesson, Ingela; Hultborn, Ragnar; Jensen, Holger; Johansson, Bengt R.; Lindegren, Sture; Olsson, Marita; Palm, Stig; Warnhammar, Elisabet; Jacobsson, Lars

    2006-11-15

    Purpose: To elucidate the therapeutic efficacy of {alpha}-radioimmunotherapy of ovarian cancer in mice. This study: (i) estimated the minimum required activity (MRA), giving a reasonable high therapeutic efficacy; and (ii) calculated the specific energy to tumor cell nuclei and the metastatic cure probability (MCP) using various assumptions regarding monoclonal-antibody (mAb) distribution in measured tumors. The study was performed using the {alpha}-particle emitter Astatine-211 ({sup 211}At) labeled to the mAb MX35 F(ab'){sub 2}. Methods and Materials: Animals were inoculated intraperitoneally with {approx}1 x 10{sup 7} cells of the cell line NIH:OVCAR-3. Four weeks later animals were treated with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2} (n = 74). Another group of animals was treated with a nonspecific mAb: 100 kBq {sup 211}At-Rituximab F(ab'){sub 2} (n = 18). Eight weeks after treatment the animals were sacrificed and presence of macro- and microscopic tumors and ascites was determined. An MCP model was developed and compared with the experimentally determined tumor-free fraction (TFF). Results: When treatment was given 4 weeks after cell inoculation, the TFFs were 25%, 22%, 50%, and 61% after treatment with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2}, respectively, the specific energy to irradiated cell nuclei varying between {approx}2 and {approx}400 Gy. Conclusion: As a significant increase in the therapeutic efficacy was observed between the activity levels of 50 and 100 kBq (TFF increase from 22% to 50%), the conclusion was that the MRA is {approx}100 kBq {sup 211}At-MX35 F(ab'){sub 2}. MCP was most consistent with the TFF when assuming a diffusion depth of 30 {mu}m of the mAbs in the tumors.

  10. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    SciTech Connect (OSTI)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  11. Spectroscopic signatures of AA' and AB stacking of chemical vapor deposited bilayer MoS2

    SciTech Connect (OSTI)

    Xia, Ming; Li, Bo; Yin, Kuibo; Capellini, Giovanni; Niu, Gang; Gong, Yongji; Zhou, Wu; Ajayan, Pulickel M.; Xie, Ya -Hong

    2015-11-04

    We discuss prominent resonance Raman and photoluminescence spectroscopic differences between AA'and AB stacked bilayer molybdenum disulfide (MoS2) grown by chemical vapor deposition are reported. Bilayer MoS2 islands consisting of the two stacking orders were obtained under identical growth conditions. Also, resonance Raman and photoluminescence spectra of AA' and AB stacked bilayer MoS2 were obtained on Au nanopyramid surfaces under strong plasmon resonance. Both resonance Raman and photoluminescence spectra show distinct features indicating clear differences in interlayer interaction between these two phases. The implication of these findings on device applications based on spin and valley degrees of freedom.

  12. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    SciTech Connect (OSTI)

    Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  13. Ab initio energies and tunneling lifetimes of the doubly charged AH{sup 2+} (A = Mg-Ar) diatomics

    SciTech Connect (OSTI)

    Nefedova, V.V.; Boldyrev, A.I.; Simons, J.

    1995-09-15

    Potential energy curves for the ground and low-lying excited states of the AH{sup 2+} (A = Mg-Ar) dications have been calculated using high-level ab initio methods with large atomic orbital basis sets. Quasi-bound potential energy curves with local minima and deprotonation barriers have been found for most of the dications studied. The energies, tunneling lifetimes, and widths of the quasi-bound states have been calculated by numerical solution of the radial Schroedinger equation using the Numeov method. All these dications except ArH{sup 2+} have low-lying states which support quasi-bound vibrational states. The ArH{sup 2+} dication has a {sup 2}{Pi}{sub i} potential energy curve with a minimum so shallow that it does not support any quasi-bound vibrational states. Results of our calculations are compared with previous ab initio calculations and available experimental data. 24 refs., 8 figs., 12 tabs.

  14. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study

    SciTech Connect (OSTI)

    Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

    2015-04-21

    Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

  15. Input/Output of ab-initio nuclear structure calculations for improved performance and portability

    SciTech Connect (OSTI)

    Laghave, Nikhil

    2010-01-01

    Many modern scientific applications rely on highly computation intensive calculations. However, most applications do not concentrate as much on the role that input/output operations can play for improved performance and portability. Parallelizing input/output operations of large files can significantly improve the performance of parallel applications where sequential I/O is a bottleneck. A proper choice of I/O library also offers a scope for making input/output operations portable across different architectures. Thus, use of parallel I/O libraries for organizing I/O of large data files offers great scope in improving performance and portability of applications. In particular, sequential I/O has been identified as a bottleneck for the highly scalable MFDn (Many Fermion Dynamics for nuclear structure) code performing ab-initio nuclear structure calculations. We develop interfaces and parallel I/O procedures to use a well-known parallel I/O library in MFDn. As a result, we gain efficient I/O of large datasets along with their portability and ease of use in the down-stream processing. Even situations where the amount of data to be written is not huge, proper use of input/output operations can boost the performance of scientific applications. Application checkpointing offers enormous performance improvement and flexibility by doing a negligible amount of I/O to disk. Checkpointing saves and resumes application state in such a manner that in most cases the application is unaware that there has been an interruption to its execution. This helps in saving large amount of work that has been previously done and continue application execution. This small amount of I/O provides substantial time saving by offering restart/resume capability to applications. The need for checkpointing in optimization code NEWUOA has been identified and checkpoint/restart capability has been implemented in NEWUOA by using simple file I/O.

  16. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock; Siddharth Chopra

    2003-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in the research and development of the Fischer Tropsch synthesis for converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Pt, Ru and carbon-covered Pt and Ru metal surfaces by using ab initio density functional theoretical calculations. We examine in detail the adsorption sites as well as the binding energies for C, CH, CH{sub 2}, CH3 and CH4 on Pt(111), Ru(0001), 2x2-C-Pt(111) and 2x2-C-Ru(0001). The results indicate that the binding energies increase with decreasing the hydrogen in the fragment molecule, i.e. CH{sub 4} < CH{sub 3} < CH{sub 2} < CH < C. More specifically the work analyzes the elementary steps involved in the activation of methane. This is simply the reverse set of steps necessary for the hydrogenation of C to CH{sub 4}. The results indicate that these hydrocarbon intermediates bind more strongly to Ru than Pt. The introduction of co-adsorbed carbon atoms onto both Ru(0001) as well as Pt(111) significantly increased the overall energies as well as the activation barriers for C-H bond activation. The results suggest that Ru may be so active that it initially can initially activate CH4 into CH or C but ultimately it dies because the CH and C intermediates poison the surface and thus kill its activity. Methane can dissociate on Pt but subsequent hydrocarbon coupling reactions act to remove the surface carbon.

  17. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect (OSTI)

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm1) and the C-O-P vibrational modes (~995 to 1004 cm1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2OH2O vibrational modes (~3450 to 3660 cm1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

  18. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect (OSTI)

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

  19. Comparison of AB2588 multipathway risk factors for California fossil-fuel power stations

    SciTech Connect (OSTI)

    Gratt, L.B.; Levin, L.

    1997-12-31

    Substances released from power plants may travel through various exposure pathways resulting in human health and environmental risks. The stack air emission`s primary pathway is inhalation from the ambient air. Multipathway factors (adjustment factors to the inhalation risk) are used to evaluate the importance of non-inhalation pathways (such as ingestion and dermal contact). The multipathway factor for a specific substance is the health risk by all pathways divided by the inhalation health risk for that substance. These factors are compared for fossil fuel power stations that submitted regulatory risk assessments in compliance with California Toxic Hot Spots Act (AB2588). Substances representing the largest contributions to the cancer risk are of primary concern: arsenic, beryllium, cadmium, chromium (+6), formaldehyde, nickel, lead, selenium, and PAHs. Comparisons of the chemical-specific multipathway factors show the impacts of regulatory policy decisions on the estimated health risk for trace substances. As an example, point estimates of the soil mixing depth, varying from 1 cm to 15 cm, relate to the relative importance of the pathway. For the deeper mixing depths, the root-zone uptake by homegrown tomato plants (for assumed consumption rate of 15% for San Diego) may result in high multipathway factors for several trace metals. For shallower mixing depths, soil ingestion may become the dominant non-inhalation pathway. These differences may lead to significantly different risk estimates for similar facilities located at different California locations such as to be under local regulatory authorities. The overall multipathway factor for the total cancer risk is about 2, much smaller than some of the chemical-specific factors. Science-based multipathway analysis should reduce much of the concern that may be due to policy-based decisions on pathway selection and high-value point-estimates of the parameters.

  20. Certification review of the DC-1 packaging for transport of HEU oxide

    SciTech Connect (OSTI)

    Primeau, S.J.; Thomas, G.R.

    1995-11-01

    The DC-1, a packaging for the transport of up to 19.7 kg of high-enriched uranium oxide, has been submitted for Department of Energy (DOE) Headquarters certification. The technical review for regulatory compliance is discussed from the reviewer`s standpoint, with emphasis on three notable aspects of the packaging design: (1) The packaging is the first submitted for DOE certification under the provisions of 10 CFR 71.55(c). (2) The containment vessels were fabricated in accordance with Section 8 of the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code; however, additional inspection requirements were imposed at the time of fabrication. Compliance with the requirements of Section 3 of the ASME Code is discussed. (3) A temporary adapter plate is installed between the lid and body of each containment vessel to facilitate periodic leak testing of the containment boundaries. This procedure is compared against the recommendations in the American National Standards Institute (ANSI) N14.5 Standard.

  1. Method for manufacturing compound semiconductor field-effect transistors with improved DC and high frequency performance

    DOE Patents [OSTI]

    Zolper, John C.; Sherwin, Marc E.; Baca, Albert G.

    2000-01-01

    A method for making compound semiconductor devices including the use of a p-type dopant is disclosed wherein the dopant is co-implanted with an n-type donor species at the time the n-channel is formed and a single anneal at moderate temperature is then performed. Also disclosed are devices manufactured using the method. In the preferred embodiment n-MESFETs and other similar field effect transistor devices are manufactured using C ions co-implanted with Si atoms in GaAs to form an n-channel. C exhibits a unique characteristic in the context of the invention in that it exhibits a low activation efficiency (typically, 50% or less) as a p-type dopant, and consequently, it acts to sharpen the Si n-channel by compensating Si donors in the region of the Si-channel tail, but does not contribute substantially to the acceptor concentration in the buried p region. As a result, the invention provides for improved field effect semiconductor and related devices with enhancement of both DC and high-frequency performance.

  2. Fabrication of layered self-standing diamond film by dc arc plasma jet chemical vapor deposition

    SciTech Connect (OSTI)

    Chen, G. C.; Dai, F. W.; Li, B.; Lan, H.; Askari, J.; Tang, W. Z.; Lu, F. X.

    2007-01-15

    Layered self-standing diamond films, consisting of an upper layer, buffer layer, and a lower layer, were fabricated by fluctuating the ratio of methane to hydrogen in high power dc arc plasma jet chemical vapor deposition. There were micrometer-sized columnar diamond crystalline grains in both upper layer and lower layer. The size of the columnar diamond crystalline grains was bigger in the upper layer than that in the lower layer. The orientation of the upper layer was (110), while it was (111) for the lower layer. Raman results showed that no sp{sup 3} peak shift was found in the upper layer, but it was found and blueshifted in the lower layer. This indicated that the internal stress within the film body could be tailored by this layered structure. The buffer layer with nanometer-sized diamond grains formed by secondary nucleation was necessary in order to form the layered film. Growth rate was over 10 {mu}m/h in layered self-standing diamond film fabrication.

  3. DOE Advanced Controls R&D Planning Workshop, June 11, 2003, Washington DC: Workshop Results

    SciTech Connect (OSTI)

    Brambley, Michael R.; Haves, Philip; McDonald, Sean C.; Torcellini, Paul; Hansen, David G.; Holmberg, David; Roth, Kurt

    2005-04-13

    On June 11, 2003, representatives from universities, federal and state government agencies, Department of Energy national laboratories, and the private sector attended a one-day workshop in Washington, DC. The objective of the workshop was to review and provide input into DOE's assessment of the market for advanced sensors and controls technology and potential R&D pathways to enhance their success in the buildings market place. The workshop consisted of two sessions. During the morning session, participants were given an overview on the following topics: market assessment, current applications and strategies for new applications, sensors and controls, networking, security, and protocols and standards, and automated diagnostics, performance measurement, commissioning and optimal control and tools. In the sessions, workshop participants were asked to review the potential R&D pathways, identify high priority activities, and outline a five year path for each of these activities. Priorities were as follows: largest and quickest impact; best use of finite resources; greatest likelihood for market penetration; and ability to replicate results. The participants identified several promising R&D opportunities.

  4. Measurement of gas temperature and convection velocity profiles in a dc atmospheric glow discharge

    SciTech Connect (OSTI)

    Stepaniuk, Vadim P.; Ioppolo, Tindaro; Oetuegen, M. Volkan; Sheverev, Valery A.

    2007-12-15

    Gas temperature and convective velocity distributions are presented for an unconfined glow discharge in air at atmospheric pressure, with electric currents ranging between 30 and 92 mA. The vertically oriented discharge was formed between a pin anode (top) and an extended cathode. The temperature and velocity profiles were measured using laser-induced Rayleigh scattering and laser Doppler anemometry techniques, respectively. The temperature field exhibited a conical shape with the radius of hot temperature zone increasing toward the anode. A maximum temperature of 2470 K was observed on the discharge axis with the discharge current of 92 mA. Air velocity measurements around the discharge demonstrated that the shape and magnitude of the temperature field are strongly affected by natural convection. Estimates indicate that convective losses may account for more than 50% of the power input into the positive column of the discharge. The measured temperature fields and convective velocity profiles provide a set of data that is important for the evaluation of dc atmospheric glow discharges in various applications such as sound manipulation and acoustic noise mitigation.

  5. Characterization of the CEBAF 100 kV DC GaAs Photoelectron Gun Vacuum System

    SciTech Connect (OSTI)

    M.L. Stutzman; P. Adderley; J. Brittian; J. Clark; J. Grames; J. Hansknecht; G.R. Myneni; M. Poelker

    2007-05-01

    A vacuum system with pressure in the low ultra-high vacuum (UHV) range is essential for long photocathode lifetimes in DC high voltage GaAs photoguns. A discrepancy between predicted and measured base pressure in the CEBAF photoguns motivated this study of outgassing rates of three 304 stainless steel chambers with different pretreatments and pump speed measurements of non-evaporable getter (NEG) pumps. Outgassing rates were measured using two independent techniques. Lower outgassing rates were achieved by electropolishing and vacuum firing the chamber. The second part of the paper describes NEG pump speed measurements as a function of pressure through the lower part of the UHV range. Measured NEG pump speed is high at pressures above 510^?11 Torr, but may decrease at lower pressures depending on the interpretation of the data. The final section investigates the pump speed of a locally produced NEG coating applied to the vacuum chamber walls. These studies represent the first detailed vacuum measurements of CEBAF photogun vacuum chambers.

  6. Structural and optical properties of DC reactive magnetron sputtered zinc aluminum oxide thin films

    SciTech Connect (OSTI)

    Kumar, B. Rajesh; Rao, T. Subba

    2014-10-15

    Highly transparent conductive Zinc Aluminum Oxide (ZAO) thin films have been deposited on glass substrates using DC reactive magnetron sputtering method. The thin films were deposited at 200 C and post-deposition annealing from 15 to 90 min. XRD patterns of ZAO films exhibit only (0 0 2) diffraction peak, indicating that they have c-axis preferred orientation perpendicular to the substrate. Scanning electron microscopy (SEM) is used to study the surface morphology of the films. The grain size obtained from SEM images of ZAO thin films are found to be in the range of 20 - 26 nm. The minimum resistivity of 1.74 10{sup ?4} ? cm and an average transmittance of 92% are obtained for the thin film post annealed for 30 min. The optical band gap of ZAO thin films increased from 3.49 to 3.60 eV with the increase of annealing time due to Burstein-Moss effect. The optical constants refractive index (n) and extinction coefficient (k) were also determined from the optical transmission spectra.

  7. Low noise charge sensitive preamplifier DC stabilized without a physical resistor

    DOE Patents [OSTI]

    Bertuccio, G.; Rehak, P.; Xi, D.

    1994-09-13

    The invention is a novel charge sensitive preamplifier (CSP) which has no resistor in parallel with the feedback capacitor. No resetting circuit is required to discharge the feedback capacitor. The DC stabilization of the preamplifier is obtained by means of a second feedback loop between the preamplifier output and the common base transistor of the input cascode. The input transistor of the preamplifier is a Junction Field Transistor (JFET) with the gate-source junction forward biased. The detector leakage current flows into this junction. This invention is concerned with a new circuit configuration for a charge sensitive preamplifier and a novel use of the input Field Effect Transistor of the CSP itself. In particular this invention, in addition to eliminating the feedback resistor, eliminates the need for external devices between the detector and the preamplifier, and it eliminates the need for external circuitry to sense the output voltage and reset the CSP. Furthermore, the noise level of the novel CSP is very low, comparable with the performance achieved with other solutions. Experimental tests prove that this configuration for the charge sensitive preamplifier permits an excellent noise performance at temperatures including room temperature. An equivalent noise charge of less than 20 electrons r.m.s. has been measured at room temperature by using a commercial JFET as input device of the preamplifier. 6 figs.

  8. Low noise charge sensitive preamplifier DC stabilized without a physical resistor

    DOE Patents [OSTI]

    Bertuccio, Giuseppe; Rehak, Pavel; Xi, Deming

    1994-09-13

    The invention is a novel charge sensitive preamplifier (CSP) which has no resistor in parallel with the feedback capacitor. No resetting circuit is required to discharge the feedback capacitor. The DC stabilization of the preamplifier is obtained by means of a second feedback loop between the preamplifier output and the common base transistor of the input cascode. The input transistor of the preamplifier is a Junction Field Transistor (JFET) with the gate-source junction forward biased. The detector leakage current flows into this junction. This invention is concerned with a new circuit configuration for a charge sensitive preamplifier and a novel use of the input Field Effect Transistor of the CSP itself. In particular this invention, in addition to eliminating the feedback resistor, eliminates the need for external devices between the detector and the preamplifier, and it eliminates the need for external circuitry to sense the output voltage and reset the CSP. Furthermore, the noise level of the novel CSP is very low, comparable with the performance achieved with other solutions. Experimental tests prove that this configuration for the charge sensitive preamplifier permits an excellent noise performance at temperatures including room temperature. An equivalent noise charge of less than 20 electrons r.m.s. has been measured at room temperature by using a commercial JFET as input device of the preamplifier.

  9. Data:6f7cda2e-3572-486a-b3aa-4129977e9ead | Open Energy Information

    Open Energy Info (EERE)

    cda2e-3572-486a-b3aa-4129977e9ead No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1....

  10. Data:32b0abb8-a929-4537-b5ed-ab1155e4aa0b | Open Energy Information

    Open Energy Info (EERE)

    -b5ed-ab1155e4aa0b No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  11. P. Lunn U.S. Department of Energy Washington, D.C. T. Cress and G. Stokes

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

    iii History and Status of the Atmospheric Radiation Measurement Program History and Status of the Atmospheric Radiation Measurement Program - March 1994 P. Lunn U.S. Department of Energy Washington, D.C. T. Cress and G. Stokes Pacific Northwest Laboratory Richland, Washington 99352 This document contains the summaries of papers presented at the 1994 Atmospheric Radiation Measurement (ARM) Science Team meeting held in Charleston, South Carolina. To put these papers in context, it is useful to

  12. Applications of exact linearization techniques for steady-state stability enhancement in a weak ac/dc system

    SciTech Connect (OSTI)

    Kaprielian, S.; Clements, K. ); Turi, J. )

    1992-05-01

    A nonlinear control strategy to improve the steady-state stability of a weak AC/DC power system is presented. The approach described in this paper is based on the extension of feedback linearization techniques to nonlinear descriptor system models. This method produces a nonlinear control strategy which is capable of enhancing system performance for various system operating conditions. This claim is supported with simulation results.

  13. Modeling and simulation, and their validation of three-phase transformers with three legs under DC bias

    SciTech Connect (OSTI)

    Fuchs, E.F.; You, Y.; Roesler, D.J.

    1999-04-01

    This paper proposes a new model for three-phase transformers with three legs with and without tank under DC bias based on electric and magnetic circuit theory. For the calculation of the nonsinusoidal no-load currents, a combination of time and frequency domains is used. The analysis shows that (1) asymmetric three-phase transformers with three legs generate magnetizing currents with triplen harmonics not being of the zero-sequence type. (2) The wave shapes of the three magnetizing currents of (asymmetric) transformers are dependent on the phase sequence. (3) The magnetic history of transformer magnetization -- due to residual magnetization and hysteresis of the tank -- cannot be ignored if a DC bias is present and the magnetic influence of the tank is relatively strong, e.g., for oil-cooled transformers. (4) Symmetric three-phase transformers with three legs generate no-load currents without triplen harmonics. (5) The effects of DC bias currents (e.g., reactive power demand, harmonic distortion) can be suppressed employing symmetric three-phase transformers with three legs including tank. Measurements corroborate computational results; thus this nonlinear model is valid and accurate.

  14. Comparison of the complete genome sequences of Pseudomonassyringae pv. syringae B728a and pv. tomato DC3000.

    SciTech Connect (OSTI)

    Feil, Helene; Feil, William S.; Chain, Patrick; Larimer, Frank; DiBartolo, Genevieve; Copeland, Alex; Lykidis, Athanasios; Trong,Stephen; Nolan, Matt; Goltsman, Eugene; Thiel, James; Malfatti,Stephanie; Loper, Joyce E.; Lapidus, Alla; Detter, John C.; Land, Miriam; Richardson, Paul M.; Kyrpides, Nikos C.; Ivanova, Natalia; Lindow, StevenE.

    2005-04-01

    The complete genomic sequence of Pseudomonas syringaepathovar syringae B728a (Pss B728a), has been determined and is comparedwith that of Pseudomonas syringae pv. tomato DC3000 (Pst DC3000). Thesetwo pathovars of this economically important species of plant pathogenicbacteria differ in host range and apparent patterns of interaction withplants, with Pss having a more pronounced epiphytic stage of growth andhigher abiotic stress tolerance and Pst DC3000 having a more pronouncedapoplastic growth habitat. The Pss B728a genome (6.1 megabases) containsa circular chromosome and no plasmid, whereas the Pst DC3000 genome is6.5 mbp in size, composed of a circular chromosome and two plasmids.While a high degree of similarity exists between the two sequencedPseudomonads, 976 protein-encoding genes are unique to Pss B728a whencompared to Pst DC3000, including large genomic islands likely tocontribute to virulence and host specificity. Over 375 repetitiveextragenic palindromic sequences (REPs) unique to Pss B728a when comparedto Pst DC3000 are widely distributed throughout the chromosome except in14 genomic islands, which generally had lower GC content than the genomeas a whole. Content of the genomic islands vary, with one containing aprophage and another the plasmid pKLC102 of P. aeruginosa PAO1. Among the976 genes of Pss B728a with no counterpart in Pst DC3000 are thoseencoding for syringopeptin (SP), syringomycin (SR), indole acetic acidbiosynthesis, arginine degradation, and production of ice nuclei. Thegenomic comparison suggests that several unique genes for Pss B728a suchas ectoine synthase, DNA repair, and antibiotic production may contributeto epiphytic fitness and stress tolerance of this organism. Pseudomonassyringae, a member of the gamma subgroup of the Proteobacteria, is awidespread bacterial pathogen of many plant species. The species P.syringae is subdivided into approximately 50 pathovars based onpathogenicity and host range. P. syringae is capable of

  15. Charge and fluence lifetime measurements of a dc high voltage GaAs photogun at high average current

    SciTech Connect (OSTI)

    J. Grames, R. Suleiman, P.A. Adderley, J. Clark, J. Hansknecht, D. Machie, M. Poelker, M.L. Stutzman

    2011-04-01

    GaAs-based dc high voltage photoguns used at accelerators with extensive user programs must exhibit long photocathode operating lifetime. Achieving this goal represents a significant challenge for proposed high average current facilities that must operate at tens of milliamperes or more. This paper describes techniques to maintain good vacuum while delivering beam, and techniques that minimize the ill effects of ion bombardment, the dominant mechanism that reduces photocathode yield of a GaAs-based dc high voltage photogun. Experimental results presented here demonstrate enhanced lifetime at high beam currents by: (a) operating with the drive laser beam positioned away from the electrostatic center of the photocathode, (b) limiting the photocathode active area to eliminate photoemission from regions of the photocathode that do not support efficient beam delivery, (c) using a large drive laser beam to distribute ion damage over a larger area, and (d) by applying a relatively low bias voltage to the anode to repel ions created within the downstream beam line. A combination of these techniques provided the best total charge extracted lifetimes in excess of 1000 C at dc beam currents up to 9.5 mA, using green light illumination of bulk GaAs inside a 100 kV photogun.

  16. An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

    SciTech Connect (OSTI)

    Matthew Neurock

    2006-09-11

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various energy sources which will likely include fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch (FT) synthesis involves the adsorption and the activation of CO and H{sub 2}, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. The current commercial catalysts are supported Co and Co-alloys particles. This project set out with the following objectives in mind: (1) understand the reaction mechanisms that control FT kinetics, (2) predict how the intrinsic metal-adsorbate bond affects the sequence of elementary steps in FT, (3) establish the effects of the reaction environment on catalytic activity and selectivity, (4) construct a first-principles based algorithm that can incorporate the detailed atomic surface structure and simulate the kinetics for the myriad of elementary pathways that make up FT chemistry, and (5) suggest a set of optimal features such as alloy composition and spatial configuration, oxide support, distribution of defect sites. As part of this effort we devoted a significant portion of time to develop an ab initio based kinetic Monte Carlo simulation which can be used to follow FT surface chemistry over different transition metal and alloy surfaces defined by the user. Over the life of this program, we have used theory and have developed and applied stochastic Monte Carlo simulations in order to establish the fundamental

  17. Ab Initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5- Dinitrobiuret

    SciTech Connect (OSTI)

    Sun, Hongyan; Vaghjiani, Ghanshyam G.

    2015-05-26

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH2 group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C2v symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the formation of

  18. Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

    SciTech Connect (OSTI)

    Sun, Hongyan E-mail: ghanshyam.vaghjiani@us.af.mil; Vaghjiani, Ghanshyam L. E-mail: ghanshyam.vaghjiani@us.af.mil

    2015-05-28

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH{sub 2} group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C{sub 2v} symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the

  19. An experimental and theoretical investigation of a magnetically confined dc plasma discharge

    SciTech Connect (OSTI)

    Rondanini, Maurizio; Cavallotti, Carlo; Ricci, Daria; Chrastina, Daniel; Isella, Giovanni; Moiseev, Tamara; Kaenel, Hans von

    2008-07-01

    A magnetically confined dc plasma discharge sustained by a thermionic source was investigated using a combined experimental and theoretical approach. The discharge originates in an arc plasma source and is expanded in a cylindrical chamber, where it is stabilized by an annular anode. The plasma expansion is contained by an axial magnetic field generated by coils positioned at the top and the bottom of the reactor. The plasma reactor design allows control of the energy of ions impinging on the substrate and thus a high electron density of about 10{sup 17} m{sup -3} at 1 Pa can be reached. The plasma is studied using a model composed of the Poisson and of the charged species continuity equations, solved in the flow and temperature fields determined by solving the Navier-Stokes and Fourier equations. The model equations are integrated using the finite element method in a two-dimensional axial symmetric domain. Ionization rates are either assumed constant or determined by solving the Boltzmann transport equation in the local electric field with the Monte Carlo (MC) method. Electron and ion transport parameters are determined by accounting for magnetic confinement through a simplified solution of the ion and electron momentum conservation equations, which yielded parameters in good agreement with those determined with the MC simulations. Calculated electron densities and plasma potentials were satisfactorily compared to those measured using a Langmuir probe. The model demonstrates that the intensity of the magnetic field greatly influences the electron density, so that a decrease by a factor of 2 in its intensity corresponds to a decrease by almost an order of magnitude of the electron and ion concentrations.

  20. Operation of a test bed axial-gap brushless dc rotor with a superconducting stator

    SciTech Connect (OSTI)

    McKeever, J.W.; Sohns, C.W.; Schwenterly, S.W.; Young, R.W. Sr.; Campbell, V.W.; Hickey, M.H.; Ott, G.W.; Bailey, J.M.

    1993-08-01

    A variable-speed axial-gap motor with a stator consisting of four liquid helium cooled superconducting electromagnets (two pole pairs) was built and proof tested up to 608 rpm in November 1990 as a tool for joint industry-laboratory evaluation of coils fabricated from high-temperature oxide superconductors. A second rotor was fabricated with improved materia winding configuration, and wire type, and the drive system was modified to eliminate current spiking. The modified motor was characterized to design speed, 188 rad/s (1800 rpm), to acquire a performance baseline for future comparison with that of high-temperature superconducting (HIS) wire. As it becomes commercially available, HTS wire will replace the low-temperature electromagnet wire in a stator modified to control wire temperatures between 4 K and 77 K. Measurements of the superconducting electromagnetic field and locked rotor torque as functions of cryocurrent and dc current through two phases of the rotor, respectively, provided data to estimate power that could be developed by the rotor. Back emf and parasitic mechanical and electromagnetic drag torques were measured as functions of angular velocity to calculate actual rotor power developed and to quantify losses, which reduce the motor`s efficiency. A detailed measurement of motor power at design speed confirmed the developed power equation. When subsequently operated at the 33-A maximum available rotor current, the motor delivered 15.3 kill (20.5 hp) to the load. In a final test, the cryostat was operated at 2500 A, 200 A below its critical current. At rotor design current of 60 A and 2500 A stator current, the extrapolated developed power would be 44.2 kill (59.2 hp) with 94% efficiency.

  1. TiN coated aluminum electrodes for DC high voltage electron guns

    SciTech Connect (OSTI)

    Mamun, Md Abdullah A.; Elmustafa, Abdelmageed A.; Taus, Rhys; Forman, Eric; Poelker, Matthew

    2015-05-15

    Preparing electrodes made of metals like stainless steel, for use inside DC high voltage electron guns, is a labor-intensive and time-consuming process. In this paper, the authors report the exceptional high voltage performance of aluminum electrodes coated with hard titanium nitride (TiN). The aluminum electrodes were comparatively easy to manufacture and required only hours of mechanical polishing using silicon carbide paper, prior to coating with TiN by a commercial vendor. The high voltage performance of three TiN-coated aluminum electrodes, before and after gas conditioning with helium, was compared to that of bare aluminum electrodes, and electrodes manufactured from titanium alloy (Ti-6Al-4V). Following gas conditioning, each TiN-coated aluminum electrode reached −225 kV bias voltage while generating less than 100 pA of field emission (<10 pA) using a 40 mm cathode/anode gap, corresponding to field strength of 13.7 MV/m. Smaller gaps were studied to evaluate electrode performance at higher field strength with the best performing TiN-coated aluminum electrode reaching ∼22.5 MV/m with field emission less than 100 pA. These results were comparable to those obtained from our best-performing electrodes manufactured from stainless steel, titanium alloy and niobium, as reported in references cited below. The TiN coating provided a very smooth surface and with mechanical properties of the coating (hardness and modulus) superior to those of stainless steel, titanium-alloy, and niobium electrodes. These features likely contributed to the improved high voltage performance of the TiN-coated aluminum electrodes.

  2. Evaluation of electropolished stainless steel electrodes for use in DC high voltage photoelectron guns

    SciTech Connect (OSTI)

    BastaniNejad, Mahzad; Elmustafa, Abdelmageed A.; Forman, Eric; Covert, Steven; Hansknecht, John; Hernandez-Garcia, Carlos; Poelker, Matthew; Das, Lopa; Kelley, Michael; Williams, Phillip

    2015-07-01

    DC high voltage photoelectron guns are used to produce polarized electron beams for accelerator-based nuclear and high-energy physics research. Low-level field emission (~nA) from the cathode electrode degrades the vacuum within the photogun and reduces the photoelectron yield of the delicate GaAs-based photocathode used to produce the electron beams. High-level field emission (>μA) can cause significant damage the photogun. To minimize field emission, stainless steel electrodes are typically diamond-paste polished, a labor-intensive process often yielding field emission performance with a high degree of variability, sample to sample. As an alternative approach and as comparative study, the performance of electrodes electropolished by conventional commercially available methods is presented. Our observations indicate the electropolished electrodes exhibited less field emission upon the initial application of high voltage, but showed less improvement with gas conditioning compared to the diamond-paste polished electrodes. In contrast, the diamond-paste polished electrodes responded favorably to gas conditioning, and ultimately reached higher voltages and field strengths without field emission, compared to electrodes that were only electropolished. The best performing electrode was one that was both diamond-paste polished and electropolished, reaching a field strength of 18.7 MV/m while generating less than 100 pA of field emission. The speculate that the combined processes were the most effective at reducing both large and small scale topography. However, surface science evaluation indicates topography cannot be the only relevant parameter when it comes to predicting field emission performance.

  3. Evaluation of electropolished stainless steel electrodes for use in DC high voltage photoelectron guns

    SciTech Connect (OSTI)

    BastaniNejad, Mahzad Elmustafa, Abdelmageed A.; Forman, Eric; Covert, Steven; Hansknecht, John; Hernandez-Garcia, Carlos; Poelker, Matthew; Das, Lopa; Kelley, Michael; Williams, Phillip

    2015-07-15

    DC high voltage photoelectron guns are used to produce polarized electron beams for accelerator-based nuclear and high-energy physics research. Low-level field emission (∼nA) from the cathode electrode degrades the vacuum within the photogun and reduces the photoelectron yield of the delicate GaAs-based photocathode used to produce the electron beams. High-level field emission (>μA) can cause significant damage the photogun. To minimize field emission, stainless steel electrodes are typically diamond-paste polished, a labor-intensive process often yielding field emission performance with a high degree of variability, sample to sample. As an alternative approach and as comparative study, the performance of electrodes electropolished by conventional commercially available methods is presented. Our observations indicate the electropolished electrodes exhibited less field emission upon the initial application of high voltage, but showed less improvement with gas conditioning compared to the diamond-paste polished electrodes. In contrast, the diamond-paste polished electrodes responded favorably to gas conditioning, and ultimately reached higher voltages and field strengths without field emission, compared to electrodes that were only electropolished. The best performing electrode was one that was both diamond-paste polished and electropolished, reaching a field strength of 18.7 MV/m while generating less than 100 pA of field emission. The authors speculate that the combined processes were the most effective at reducing both large and small scale topography. However, surface science evaluation indicates topography cannot be the only relevant parameter when it comes to predicting field emission performance.

  4. TiN coated aluminum electrodes for DC high voltage electron guns

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

    Mamun, Md Abdullah A.; Elmustafa, Abdelmageed A.; Taus, Rhys; Forman, Eric; Poelker, Matthew

    2015-05-01

    Preparing electrodes made of metals like stainless steel, for use inside DC high voltage electron guns, is a labor-intensive and time-consuming process. In this paper, the authors report the exceptional high voltage performance of aluminum electrodes coated with hard titanium nitride (TiN). The aluminum electrodes were comparatively easy to manufacture and required only hours of mechanical polishing using silicon carbide paper, prior to coating with TiN by a commercial vendor. The high voltage performance of three TiN-coated aluminum electrodes, before and after gas conditioning with helium, was compared to that of bare aluminum electrodes, and electrodes manufactured from titanium alloymore » (Ti-6AI-4V). Following gas conditioning, each TiN-coated aluminum electrode reached -225 kV bias voltage while generating less than 100 pA of field emission (<10 pA) using a 40 mm cathode/anode gap, corresponding to field strength of 13.7 MV/m. Smaller gaps were studied to evaluate electrode performance at higher field strength with the best performing TiN-coated aluminum electrode reaching ~22.5 MV/m with field emission less than 100 pA. These results were comparable to those obtained from our best-performing electrodes manufactured from stainless steel, titanium alloy and niobium, as reported in references cited below. The TiN coating provided a very smooth surface and with mechanical properties of the coating (hardness and modulus) superior to those of stainless steel, titanium-alloy, and niobium electrodes. These features likely contributed to the improved high voltage performance of the TiN-coated aluminum electrodes.« less

  5. TiN coated aluminum electrodes for DC high voltage electron guns

    SciTech Connect (OSTI)

    Mamun, Md Abdullah A.; Elmustafa, Abdelmageed A.; Taus, Rhys; Forman, Eric; Poelker, Matthew

    2015-05-01

    Preparing electrodes made of metals like stainless steel, for use inside DC high voltage electron guns, is a labor-intensive and time-consuming process. In this paper, the authors report the exceptional high voltage performance of aluminum electrodes coated with hard titanium nitride (TiN). The aluminum electrodes were comparatively easy to manufacture and required only hours of mechanical polishing using silicon carbide paper, prior to coating with TiN by a commercial vendor. The high voltage performance of three TiN-coated aluminum electrodes, before and after gas conditioning with helium, was compared to that of bare aluminum electrodes, and electrodes manufactured from titanium alloy (Ti-6AI-4V). Following gas conditioning, each TiN-coated aluminum electrode reached -225 kV bias voltage while generating less than 100 pA of field emission (<10 pA) using a 40 mm cathode/anode gap, corresponding to field strength of 13.7 MV/m. Smaller gaps were studied to evaluate electrode performance at higher field strength with the best performing TiN-coated aluminum electrode reaching ~22.5 MV/m with field emission less than 100 pA. These results were comparable to those obtained from our best-performing electrodes manufactured from stainless steel, titanium alloy and niobium, as reported in references cited below. The TiN coating provided a very smooth surface and with mechanical properties of the coating (hardness and modulus) superior to those of stainless steel, titanium-alloy, and niobium electrodes. These features likely contributed to the improved high voltage performance of the TiN-coated aluminum electrodes.

  6. Evaluation of electropolished stainless steel electrodes for use in DC high voltage photoelectron guns

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

    BastaniNejad, Mahzad; Elmustafa, Abdelmageed A.; Forman, Eric; Covert, Steven; Hansknecht, John; Hernandez-Garcia, Carlos; Poelker, Matthew; Das, Lopa; Kelley, Michael; Williams, Phillip

    2015-07-01

    DC high voltage photoelectron guns are used to produce polarized electron beams for accelerator-based nuclear and high-energy physics research. Low-level field emission (~nA) from the cathode electrode degrades the vacuum within the photogun and reduces the photoelectron yield of the delicate GaAs-based photocathode used to produce the electron beams. High-level field emission (>μA) can cause significant damage the photogun. To minimize field emission, stainless steel electrodes are typically diamond-paste polished, a labor-intensive process often yielding field emission performance with a high degree of variability, sample to sample. As an alternative approach and as comparative study, the performance of electrodes electropolishedmore » by conventional commercially available methods is presented. Our observations indicate the electropolished electrodes exhibited less field emission upon the initial application of high voltage, but showed less improvement with gas conditioning compared to the diamond-paste polished electrodes. In contrast, the diamond-paste polished electrodes responded favorably to gas conditioning, and ultimately reached higher voltages and field strengths without field emission, compared to electrodes that were only electropolished. The best performing electrode was one that was both diamond-paste polished and electropolished, reaching a field strength of 18.7 MV/m while generating less than 100 pA of field emission. The speculate that the combined processes were the most effective at reducing both large and small scale topography. However, surface science evaluation indicates topography cannot be the only relevant parameter when it comes to predicting field emission performance.« less

  7. Electronic current transducer (ECT) for high-voltage dc lines. Final report

    SciTech Connect (OSTI)

    Houston, J.M.; Peters, P.H. Jr.; Summerhayes, H.R. Jr.; Carlson, G.J.; Itani, A.M.

    1980-02-01

    The development of a bipolar electronic current transducer (ECT) for measuring the current in a high-voltage dc (HVDC) power line at line potential is reported. The design and construction of a free-standing ECT for use on a 400-kV line having a nominal line current of 2000 A (1 pu) is described. Line current is measured by a 0.0001-..cap omega.. shunt whose voltage output is sampled by a 14-bit digital data link. The high-voltage interface between line and ground is traversed by optical fibers which carry digital light signals as far as 300 m to a control room where the digital signal is converted back to an analog representation of the shunt voltage. Two redundant electronic and optical data links are used in the prototype. Power to operate digital and optical electronics and temperature-controlling heaters at the line is supplied by a resistively and capacitively graded 10-stage cascade of ferrite-core transformers located inside the hollow, SF/sub 6/-filled, porcelain support insulator. The cascade is driven by an SCR (silicon-controlled-rectifier) inverter which supplies about 100 W of power at 30 kHz. Specification goals called for operation over the temperature range -40 to +50/sup 0/C to an output accuracy of +-0.6% at 0.1 pu and +-0.3% between 0.3 pu and 1.0 pu. A frequency response greater than 370 Hz and a step response time of less than 2 ms was desired. Initial tests indicate that these goals have been met in the prototype structure. The unit is now installed and being evaluated at the Sylmar converter station of the HVDC Pacific Intertie in California.

  8. Use of Management and Operating or Other Facility Management Contractor Employees for Services to DOE in the Washington, D.C., Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2003-10-29

    To establish policies and procedures for management of DOE, including NNSA, Management and Operating (M&O) and other facility management contractor employees assigned to the Washington, D.C., area. Cancels DOE O 350.2.

  9. Use of Management and Operating or Other Facility Management Contractor Employees for Services to DOE in the Washington, D.C. Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2015-05-18

    The Order establishes policies and procedures for managing DOE and NNSA management and operating (M&O) contractors and other facility management contractor employees assigned to the Washington, D.C., area.

  10. Data:E27214d6-18ee-410f-87b6-ecf189dc6f07 | Open Energy Information

    Open Energy Info (EERE)

    ecf189dc6f07 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information 2....

  11. Data:6941e69c-3b58-4100-9f8a-95b61dc551f9 | Open Energy Information

    Open Energy Info (EERE)

    dc551f9 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information 2....

  12. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect (OSTI)

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ?95?000 cm{sup ?1}.

  13. Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

    SciTech Connect (OSTI)

    Lasoroski, Aurélie; Vuilleumier, Rodolphe; Pollet, Rodolphe

    2014-07-07

    The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.

  14. Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

    SciTech Connect (OSTI)

    Ghosh, Partha S. Arya, A. Dey, G. K.

    2014-04-24

    Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

  15. Ga-67 vs In-111-DTPA-anti-p97 monoclonal antibody (MoAb) for scintigraphic detection of metastatic melanoma

    SciTech Connect (OSTI)

    Neumann, R.D.; Kirkwood, J.M.; Zoghbi, S.S.; Ernstoff, M.S.; Cornelius, E.A.; Hoffer, P.B.; Gottschalk, A.

    1985-05-01

    The authors have initiated a prospective comparative evaluation of tomographic (Pho/Con) Ga-67 (10 mCi) scintigraphy versus computerized gamma camera radioimmunoscintigraphy using anti-p97 murine MoAb (5 mCi In-111-DTPA conjugated to 1 mg MoAb + 19 mgs ''cold'' MoAb) for detection of metastatic melanoma. To date 9 patients have had both a Ga-67 scan and an anti-p97 MoAb study within a 1 month interval. The 9 patients had 45 known sites of disease greater than 1 cm minimum diameter, located in skin, soft tissue, and/or viscea. In-111-anti-p97 scans were done 72 hrs after i.v. administration of the radiolabeled MoAb mixed together with the ''cold'' carrier MoAb. Ga-67 scans were done 48-72 hrs after injection. MoAb scans detected 30/45 known sites (sensitivity=67%) while the Ga-67 scans found 29/45 of these known sites (sensitivity=64%). Heterogeneity of metastases was evident with the detection of partly overlapping subsets of metastases by the two techniques, i.e. some mets were localized with both techniques while other mets were detected by only one of the two methods. Combined detection with both techniques improved sensitivity from 64-67% to 91%. These preliminary data suggest: 1) comparable sensitivities for Ga-67 and In-111-DTPA anti-p97 scans, 2) heterogeneity of metastases with regard to the localization of these two agents, and 3) improved sensitivity by combining both techniques.

  16. Development of a New Class of Low Cost, High Frequency Link Direct DC to AC Converters for Solid Oxide Fuel Cells (SOFC)

    SciTech Connect (OSTI)

    Prasad Enjeti; J.W. Howze

    2003-12-01

    This project proposes to design and develop a new class of power converters (direct DC to AC) to drastically improve performance and optimize the cost, size, weight and volume of the DC to AC converter in SOFC systems. The proposed topologies employ a high frequency link; direct DC to AC conversion approach. The direct DC to AC conversion approach is more efficient and operates without an intermediate dc-link stage. The absence of the dc-link, results in the elimination of bulky, aluminum electrolytic capacitors, which in turn leads to a reduction in the cost, volume, size and weight of the power electronic converter. The feasibility of two direct DC to AC converter topologies and their suitability to meet SECA objectives will be investigated. Laboratory proto-type converters (3-5kW) will be designed and tested in Phase-1. A detailed design trade-off study along with the test results will be available in the form of a report for the evaluation of SECA Industrial partners. This project proposes to develop a new and innovative power converter technology suitable for Solid Oxide Fuel Cell (SOFC) power systems in accordance with SECA objectives. The proposed fuel cell inverter (FCI) employs state of the art power electronic devices configured in two unique topologies to achieve direct conversion of DC power (24-48V) available from a SOFC to AC power (120/240V, 60Hz) suitable for utility interface and powering stand alone loads. The primary objective is to realize cost effective fuel cell converter, which operates under a wide input voltage range, and output load swings with high efficiency and improved reliability.

  17. Scaling of economic benefits from Green Roof implementation in Washington, DC.

    SciTech Connect (OSTI)

    Niu, H.; Clark, C. E.; Zhou, J.; Adriaens, P.; Environmental Science Division; Dalian Univ. of Technology; Univ. of Michigan

    2010-06-01

    Green roof technology is recognized for mitigating stormwater runoff and energy consumption. Methods to overcome the cost gap between green roofs and conventional roofs were recently quantified by incorporating air quality benefits. This study investigates the impact of scaling on these benefits at the city-wide scale using Washington, DC as a test bed because of the proposed targets in the 20-20-20 vision (20 million ft{sup 2} by 2020) articulated by Casey Trees, a nonprofit organization. Building-specific stormwater benefits were analyzed assuming two proposed policy scenarios for stormwater fees ranging from 35 to 50% reduction for green roof implementation. Heat flux calculations were used to estimate building-specific energy savings for commercial buildings. To assess benefits at the city scale, stormwater infrastructure savings were based on operational savings and size reduction due to reduced stormwater volume generation. Scaled energy infrastructure benefits were calculated using two size reductions methods for air conditioners. Avoided carbon dioxide, nitrogen oxide (NOx), and sulfur dioxide emissions were based on reductions in electricity and natural gas consumption. Lastly, experimental and fugacity-based estimates were used to quantify the NOx uptake by green roofs, which was translated to health benefits using U.S. Environmental Protection Agency models. The results of the net present value (NPV) analysis showed that stormwater infrastructure benefits totaled $1.04 million (M), while fee-based stormwater benefits were $0.22-0.32 M/y. Energy savings were $0.87 M/y, while air conditioner resizing benefits were estimated at $0.02 to $0.04 M/y and avoided emissions benefits (based on current emission trading values) were $0.09 M-0.41 M/y. Over the lifetime of the green roof (40 years), the NPV is about 30-40% less than that of conventional roofs (not including green roof maintenance costs). These considerable benefits, in concert with current and

  18. Brushed permanent magnet DC MLC motor operation in an external magnetic field

    SciTech Connect (OSTI)

    Yun, J.; St Aubin, J.; Rathee, S.; Fallone, B. G.

    2010-05-15

    Purpose: Linac-MR systems for real-time image-guided radiotherapy will utilize the multileaf collimators (MLCs) to perform conformal radiotherapy and tumor tracking. The MLCs would be exposed to the external fringe magnetic fields of the linac-MR hybrid systems. Therefore, an experimental investigation of the effect of an external magnetic field on the brushed permanent magnet DC motors used in some MLC systems was performed. Methods: The changes in motor speed and current were measured for varying external magnetic field strengths up to 2000 G generated by an EEV electromagnet. These changes in motor characteristics were measured for three orientations of the motor in the external magnetic field, mimicking changes in motor orientations due to installation and/or collimator rotations. In addition, the functionality of the associated magnetic motor encoder was tested. The tested motors are used with the Varian 120 leaf Millennium MLC (Maxon Motor half leaf and full leaf motors) and the Varian 52 leaf MKII MLC (MicroMo Electronics leaf motor) including a carriage motor (MicroMo Electronics). Results: In most cases, the magnetic encoder of the motors failed prior to any damage to the gearbox or the permanent magnet motor itself. This sets an upper limit of the external magnetic field strength on the motor function. The measured limits of the external magnetic fields were found to vary by the motor type. The leaf motor used with a Varian 52 leaf MKII MLC system tolerated up to 450{+-}10 G. The carriage motor tolerated up to 2000{+-}10 G field. The motors used with the Varian 120 leaf Millennium MLC system were found to tolerate a maximum of 600{+-}10 G. Conclusions: The current Varian MLC system motors can be used for real-time image-guided radiotherapy coupled to a linac-MR system, provided the fringe magnetic fields at their locations are below the determined tolerance levels. With the fringe magnetic fields of linac-MR systems expected to be larger than the

  19. Production of monoclonal antibody (MoAB) CS-1 against platelet glycoprotein IIb-IIIa (GP IIb-IIIa)

    SciTech Connect (OSTI)

    Ramsamooj, P.; Morris, M.; Doellgast, G.; Hantgan, R.

    1987-05-01

    Platelet aggregation is mediated by the binding of fibrinogen (FGN) to the platelet GP IIb-IIIa complex. Receptor complex was purified from a solubilized platelet membrane fraction followed by lentil-lectin affinity chromatography and gel filtration. SDS-PAGE showed the product to be the complex, GP IIb-IIIa; light scattering intensity measurements indicated a Ca/sup 2 +/-dependent complex of the appropriate MW. Purified complex was then used to raise antibodies in Balb-c mice by standard hybridoma technology; positive cells were found by ELISA enabling the detection of antibody concentrations as low as 3 ng/ml. The MoABs were purified from both culture supernatant and ascites fluid by ion exchange and protein-A affinity chromatography. Western blotting determined that CS-1 is specific for nonreduced GP IIIa but not reduced GP IIIa or any form of GP IIb. CS-1 inhibited binding of radiolabeled FGN to ADP-stimulated platelets by 40-50% over a concentration range of 5-70 ..mu..g/ml. Flow cytometric analysis confirmed that CS-1 recognized a protein on the surface of both resting and stimulated platelets. The determined specificity of CS-1 and its limited ability to inhibit FGN binding to platelets make this MoAB useful for analysis of the structural and functional relationships between fibrin(ogen) and GP IIb-IIIa.

  20. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    SciTech Connect (OSTI)

    Hoy, Erik P.; Mazziotti, David A.

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  1. Risk Factor Analysis in Low-Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB)

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

    This submission contains information used to compute the risk factors for the GPFA-AB project (DE-EE0006726). The risk factors are natural reservoir quality, thermal resource quality, potential for induced seismicity, and utilization. The methods used to combine the risk factors included taking the product, sum, and minimum of the four risk factors. The files are divided into images, rasters, shapefiles, and supporting information. The image files show what the raster and shapefiles should look like. The raster files contain the input risk factors, calculation of the scaled risk factors, and calculation of the combined risk factors. The shapefiles include definition of the fairways, definition of the US Census Places, the center of the raster cells, and locations of industries. Supporting information contains details of the calculations or processing used in generating the files. An image of the raster will have the same name except *.png as the file ending instead of *.tif. Images with “fairways” or “industries” added to the name are composed of a raster with the relevant shapefile added. The file About_GPFA-AB_Phase1RiskAnalysisTask5DataUpload.pdf contains information the citation, special use considerations, authorship, etc. More details on each file are given in the spreadsheet “list_of_contents.csv” in the folder “SupportingInfo”. Code used to calculate values is available at https://github.com/calvinwhealton/geothermal_pfa under the folder “combining_metrics”.

  2. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

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

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

  3. Suhr 7900.955 L*E+ru Pkzza. S. Iv.. Washington, D.C. 20024-i

    Office of Legacy Management (LM)

    Suhr 7900.955 L*E+ru Pkzza. S. Iv.. Washington, D.C. 20024-i 7117~03.8J.cdy.4 23 September 19E M r. Andrew Wallo, III, NE-23 Division of Facility & Site Decommissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear M r. Wallo: ELIMINATION RECOMMENDATION -- COLLEGES AND UN11 The attached elimination recommendation was prepar with your suggestion during our meeting on 22 September includes 26 colleges and universities identified.in Enc Aerospace letter subject: Status of

  4. Report on the technical workshop on WTI incinerator risk issues. Held in Washington, DC on December 8-9, 1993

    SciTech Connect (OSTI)

    Not Available

    1993-12-01

    The report includes information and materials from a peer review workshop organized by EPA's Risk Assessment Forum (RAF) for the Office of Solid Waste and Emergency Response and Region 5. The meeting was held in Washington, DC, at the Holiday Inn Capitol on December 8-9, 1993. The subject of the peer review was a draft project plan prepared by EPA Region 5 for assessing risk at an incinerator operated by Waste Technologies Industries (WTI) in East Liverpool, Ohio. The peer review panel was convened to evaluate the project plan as the scientific foundation for a risk assessment, which will be used in setting final permit conditions for the WTI facility.

  5. Compatibility of an Ultraselective Microcatheter and Epirubicin Loaded 300–500-μm DC Bead in Ex Vivo Study

    SciTech Connect (OSTI)

    Fukuoka, Yasushi Tanaka, Toshihiro Nishiofuku, Hideyuki Sato, Takeshi Kichikawa, Kimihiko

    2015-10-15

    PurposeThe purpose of this study is to examine whether epirubicin loaded DC Bead 300–500 μm in size can pass through a 1.8-Fr ultraselective microcatheter in ex vivo study.MethodsEpirubicin (25 mg/1 mL) loaded 100–300 and 300–500 μm DC Bead were tested. Both sizes were diluted 5, 10, and 30 times using contrast material. Ultraselective microcatheter with the outer diameter of 1.8 Fr and the inner diameter of .017 inch (431.8 μm) was used. The diluted DC Bead was injected at a speed of 1 mL/min, and the pressure was continuously measured. The microspheres’ shapes after ejection were observed by a stereomicroscope.ResultsThe maximum pressure of contrast material alone was 8.40 ± 0.21 psi. The maximum pressure in 5, 10, and 30 times dilution groups of 100–300 μm were 9.67 ± 1.18, 9.25 ± 0.25, and 9.71 ± 0.28 psi, respectively, whereas 21.10 ± 10.2, 10.48 ± 2.14, 10.09 ± 0.37 psi, respectively in 300–500 μm groups. The maximum pressure in 5 times dilution group of 300–500 μm was significantly higher than the other groups (P < 0.05). In 300–500 μm, 4 of 10 measurements showed high pressure over 24 psi (the maximum value was 43.5 psi) in 5 times dilution group, whereas in 10 times and 30 times dilution groups, all measurements showed less than 12 psi. No damages of microspheres were found.ConclusionsEpirubicin loaded DC Bead 300–500 μm in size can pass through a 1.8-Fr ultraselective microcatheter. To avoid high resistance due to microspheres’ aggregation, dilution more than 10 times is needed.

  6. Influence of the airflow speed along transmission lines on the DC corona discharge loss, using finite element approach

    SciTech Connect (OSTI)

    Shemshadi, A.; Akbari, A.; Niayesh, K.

    2012-07-15

    Corona discharge is of great interest from the physical point of view and due to its numerous practical applications in industry and especially one of the most important sources of loss in the high voltage transmission lines. This paper provides guidelines for the amount of electric loss caused by corona phenomenon occurred around a DC high voltage wire placed between two flat plates and influence of wind speed rate on the amount of corona loss using COMSOL Multiphysics. So electric potential distribution patterns and charge density diffusion around the wire are studied in this article.

  7. E&nr Ph. S. W.. Wahhgt~n. D.C. 200242174, TIkpbnc (202) 48a60uo

    Office of Legacy Management (LM)

    75' 00.955 L' E&nr Ph. S. W.. Wahhgt~n. D.C. 200242174, TIkpbnc (202) 48a60uo 7117-03.87.cdy.43 23 September 1987 CR CA.d M r. Andrew Wallo, III, NE-23 Division of Facility & Site Decoaunissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear M r. Wallo: ELIMINATION RECOMMENDATION -- COLLEGES AND UNIVERSITIES M /4.0-03 kl 77.0% I - The attached elimination reconunendation was prepared in accordance rlL.0~ with your suggestion during our meeting on 22 September. The

  8. En/ant Plaza. S. W,. Washington. D.C. 20024.2174, Telephones (202) 488-6000

    Office of Legacy Management (LM)

    Suire 4000. 955 L' En/ant Plaza. S. W,. Washington. D.C. 20024.2174, Telephones (202) 488-6000 7117-03.87.cdy.27 27 May I987 Mr. Andrew Wallo, III, NE:23 Division of Facility & Site Decommissioning Projects U.S. Department of Energy Germantown, Maryland 20545 Dear Mr. Wallo: ., STATUS OF ACTIONS - FUSRAP SITE LIST Aerospace recently completed a comprehensive review of sites listed in the FUSRAP Site Investigation and Remedial Action Summary Report, dated December 31, 1986. The primary

  9. Enfwu Plaza. S. W.. Washingron. D.C. 20024-2174, Tekphonc (202) 488-6ooo

    Office of Legacy Management (LM)

    Suite 7900.955 L' Enfwu Plaza. S. W.. Washingron. D.C. 20024-2174, Tekphonc (202) 488-6ooo 7117~03.8J.cdy.43 23 September 1987 Mr. Andrew Wallo, III, NE-23 Division of Facility & Site Decommissioning Projects U.S. Department of Energy Germantown. Maryland 20545 Dear Mr. Wallo: ELIMINATION RECOMMENDATION -- COLLEGES AND UNIVERSITIES M, l-1 The attached elimination recommendation was prepared in accordance with your suggestion during our meeting on 22 September. The recommendati includes 26

  10. Appalachian Basin Play Fairway Analysis: Thermal Quality Analysis in Low-Temperature Geothermal Play Fairway Analysis (GPFA-AB

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-11-15

    This collection of files are part of a larger dataset uploaded in support of Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB, DOE Project DE-EE0006726). Phase 1 of the GPFA-AB project identified potential Geothermal Play Fairways within the Appalachian basin of Pennsylvania, West Virginia and New York. This was accomplished through analysis of 4 key criteria or ‘risks’: thermal quality, natural reservoir productivity, risk of seismicity, and heat utilization. Each of these analyses represent a distinct project task, with the fifth task encompassing combination of the 4 risks factors. Supporting data for all five tasks has been uploaded into the Geothermal Data Repository node of the National Geothermal Data System (NGDS). This submission comprises the data for Thermal Quality Analysis (project task 1) and includes all of the necessary shapefiles, rasters, datasets, code, and references to code repositories that were used to create the thermal resource and risk factor maps as part of the GPFA-AB project. The identified Geothermal Play Fairways are also provided with the larger dataset. Figures (.png) are provided as examples of the shapefiles and rasters. The regional standardized 1 square km grid used in the project is also provided as points (cell centers), polygons, and as a raster. Two ArcGIS toolboxes are available: 1) RegionalGridModels.tbx for creating resource and risk factor maps on the standardized grid, and 2) ThermalRiskFactorModels.tbx for use in making the thermal resource maps and cross sections. These toolboxes contain “item description” documentation for each model within the toolbox, and for the toolbox itself. This submission also contains three R scripts: 1) AddNewSeisFields.R to add seismic risk data to attribute tables of seismic risk, 2) StratifiedKrigingInterpolation.R for the interpolations used in the thermal resource analysis, and 3) LeaveOneOutCrossValidation.R for the cross validations used in

  11. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

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

    Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; Hunter, Seth C.; Neese, Frank; Xue, Zi-Ling

    2015-10-02

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm–1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm–1, E = 0.1(2) cm–1 and D = 13.4(6) cm–1, E = 0.3(6) cm–1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm–1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X =more » F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX63- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies eλX (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend

  12. High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

    SciTech Connect (OSTI)

    Erba, A. Mahmoud, A.; Dovesi, R.; Belmonte, D.

    2014-03-28

    A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.

  13. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    SciTech Connect (OSTI)

    Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  14. Characterization of amorphous In{sub 2}O{sub 3}: An ab initio molecular dynamics study

    SciTech Connect (OSTI)

    Aliano, Antonio; Catellani, Alessandra; Cicero, Giancarlo

    2011-11-21

    In this work, we report on the structural and electronic properties of amorphous In{sub 2}O{sub 3} obtained with ab initio molecular dynamics. Our results show crystal-like short range InO{sub 6} polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O-O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In{sub 2}O{sub 3}.

  15. Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth

    SciTech Connect (OSTI)

    Music, Denis; Nahif, Farwah; Friederichsen, Niklas; Schneider, Jochen M.; Sarakinos, Kostas

    2011-03-14

    Al bombardment induced structural changes in {alpha}-Al{sub 2}O{sub 3} (R-3c) and {gamma}-Al{sub 2}O{sub 3} (Fd-3m) were studied using ab initio molecular dynamics. Diffusion and irradiation damage occur for both polymorphs in the kinetic energy range from 3.5 to 40 eV. However, for {gamma}-Al{sub 2}O{sub 3}(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to {alpha}-Al{sub 2}O{sub 3}. Consequently, fast diffusion along {gamma}-Al{sub 2}O{sub 3}(001) gives rise to preferential {alpha}-Al{sub 2}O{sub 3}(0001) growth, which is consistent with published structure evolution experiments.

  16. Theoretical design of a novel copper doped gold cluster supported on graphene utilizing ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2015-12-31

    Ab initio molecular dynamics simulations have been used to inspect the adsorption of O{sub 2} to a small gold-copper alloy cluster supported on graphene. The exposed Cu atom in this cluster acts as a crucial attractive site for the approaching of O{sub 2} and consequently widens the reaction channel for the adsorption process. Conversely, a pure Au cluster on the same graphene support is inactive for the O{sub 2} adsorption because the corresponding reaction channel for the adsorption is very narrow. These results clearly indicate that doping a different metal to the Au cluster is a way to enhance the oxygen adsorption and to promote catalytic reactions.

  17. Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

    SciTech Connect (OSTI)

    Jin, K.; Xiao, H. Y. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Zhang, Y. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Weber, W. J., E-mail: wjweber@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-05-19

    Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

  18. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

    SciTech Connect (OSTI)

    Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J.; Shalashilin, Dmitrii V.

    2014-12-11

    In this study, we report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropic component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum.

  19. Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

    SciTech Connect (OSTI)

    Jakse, N.; Pasturel, A.

    2014-12-21

    In the present work, the structural and dynamic properties of liquid and undercooled boron are investigated by means of ab initio molecular dynamics simulation. Our results show that both liquid and undercooled states present a well pronounced short-range order (SRO) mainly due to the formation of inverted umbrella structural units. Moreover, we observe the development of a medium-range order (MRO) in the undercooling regime related to the increase of inverted umbrella structural units and of their interconnection as the temperature decreases. We also evidence that this MRO leads to a partial crystallization in the β-rhombohedral crystal below T = 1900 K. Finally, we discuss the role played by the SRO and MRO in the nearly Arrhenius evolution of the diffusion and the non-Arrhenius temperature dependence of the shear viscosity, in agreement with the experiment.

  20. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    SciTech Connect (OSTI)

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

    2015-02-09

    In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  1. Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

    SciTech Connect (OSTI)

    Taioli, Simone; Garberoglio, Giovanni; Simonucci, Stefano; Beccara, Silvio a; Aversa, Lucrezia; Nardi, Marco; Verucchi, Roberto; Iannotta, Salvatore; Dapor, Maurizio; and others

    2013-01-28

    In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C{sub 60} collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C{sub 60} impact on the Si surface is in good agreement with our experimental findings.

  2. A Novel Inductor-less DC-AC Cascaded H-bridge Multilevel Boost Inverter for Electric/Hybrid Electric Vehicle Applications

    SciTech Connect (OSTI)

    Du, Zhong; Ozpineci, Burak; Tolbert, Leon M; Chiasson, John N

    2007-01-01

    This paper presents an inductorless cascaded H- bridge multilevel boost inverter for EV and HEV applications. Currently available power inverter systems for HEVs use a DC- DC boost converter to boost the battery voltage for a traditional 3-phase inverter. The present HEV traction drive inverters have low power density, are expensive, and have low efficiency because they need a bulky inductor. An inductorless cascaded H-bridge multilevel boost inverter for EV and HEV applications is proposed in this paper. Traditionally, each H-bridge needs a DC power supply. The proposed inductorless cascaded H-bridge multilevel boost inverter uses a standard 3-leg inverter (one leg for each phase) and an H-bridge in series with each inverter leg which uses a capacitor as the DC power source. Fundamental switching scheme is used to do modulation control and to produce a 5-level phase voltage. Experiments show that the proposed inductorless DC-AC cascaded H-bridge multilevel boost inverter can output a boosted AC voltage.

  3. A Five-Level Three-Phase Cascade Multilevel Inverter Using a Single DC Source for a PM Synchronous Motor Drive

    SciTech Connect (OSTI)

    Ozpineci, Burak; Chiasson, John N; Tolbert, Leon M

    2007-01-01

    The interest here is in using a single DC power source to construct a 3-phase 5-level cascade multilevel inverter to be used as a drive for a PM traction motor. The 5-level inverter consists of a standard 3-leg inverter (one leg for each phase) and an H-bridge in series with each inverter leg, which use a capacitor as a DC source. It is shown that one can simultaneously maintain the regulation of the capacitor voltage while achieving an output voltage waveform which is 25% higher than that obtained using a standard 3-leg inverter by itself.

  4. Study of the effect of plasma-striking atmosphere on Fe-oxidation in thermal dc arc-plasma processing

    SciTech Connect (OSTI)

    Banerjee, I.; Khollam, Y. B.; Mahapatra, S. K.; Das, A. K.; Bhoraskar, S. V.

    2010-11-15

    The effect of plasma-striking atmosphere: air and air+Ar-gas on the crystallization of Fe-oxide phases was studied using dc thermal arc-plasma processing route. The powders were characterized by x-ray diffraction, vibrating sample magnetometry, transmission electron microscopy, and Moessbauer spectroscopy techniques. At room temperature and O{sub 2} rich atmosphere, arc-evaporated Fe{sup 2+} ions oxidize into either {gamma}-Fe{sub 2}O{sub 3} or Fe{sub 3}O{sub 4} depending upon the combining ratio of Fe with molecular O{sub 2}. Fe/O ratio could be adjusted using proper flow rate of Ar gas to crystallize the pure {gamma}-Fe{sub 2}O{sub 3}.

  5. Reducing Our Carbon Footprint: A Low-Energy House in Berkeley, Kabul, and Washington DC (LBNL Science at the Theater)

    ScienceCinema (OSTI)

    Diamond, Rick

    2011-04-28

    How well can we assess and improve building energy performance in California homes? How much energy-and carbon-do homes use in other parts of the world? Rick Diamond, deputy group leader of the Berkeley Lab Energy Performance of Buildings Group, discusses change, global solutions, and the stories of three houses in Berkeley, Kabul (Afghanistan), and Washington, D.C. Diamond, who is also a senior advisor at the California Institute for Energy and Environment, investigates user interactions with the built environment for improved building energy performance. The group has studied a wide range of issues related to energy use in housing, including duct system efficiency, user behavior, and infiltration and ventilation measurements.

  6. Temperature dependent DC electrical conductivity studies of ZnO nanoparticle thick films prepared by simple solution combustion method

    SciTech Connect (OSTI)

    Naveen, C. S. Jayanna, H. S. Lamani, Ashok R. Rajeeva, M. P.

    2014-04-24

    ZnO nanoparticles of different size were prepared by varying the molar ratio of glycine and zinc nitrate hexahydrate as fuel and oxidizer (F/O = 0.8, 1.11, 1.7) by simple solution combustion method. Powder samples were characterized by UV-Visible spectrophotometer, X-ray diffractometer, Scanning electron microscope (SEM). DC electrical conductivity measurements at room temperature and in the temperature range of 313-673K were carried out for the prepared thick films and it was found to increase with increase of temperature which confirms the semiconducting nature of the samples. Activation energies were calculated and it was found that, F/O molar ratio 1.7 has low E{sub AL} (Low temperature activation energy) and high E{sub AH} (High temperature activation energy) compared to other samples.

  7. Effect of magnetic field strength on deposition rate and energy flux in a dc magnetron sputtering system

    SciTech Connect (OSTI)

    Ekpe, Samuel D.; Jimenez, Francisco J.; Field, David J.; Davis, Martin J.; Dew, Steven K.

    2009-11-15

    Variations in the magnetic field strongly affect the plasma parameters in a magnetron sputtering system. This in turn affects the throughput as well as the energy flux to the substrate. The variation in the magnetic field in this study, for a dc magnetron process, is achieved by shifting the magnet assembly slightly away from the target. Measurements of the plasma parameters show that while the electron density at the substrate increases with decrease in magnetic field, the electron temperature decreases. The cooling of the electron temperature is consistent with results reported elsewhere. The deposition rate per input magnetron power is found to increase slightly with the decrease in magnetic field for the process conditions considered in this study. Results suggest that the energy flux to the substrate tends to show a general decrease with the shift in the magnet assembly.

  8. The use of ion chromatography-dc plasma atomic emission spectrometry for the speciation of trace metals

    SciTech Connect (OSTI)

    Urasa, I.T.

    1991-09-20

    The original objects of this research program were: to interface d.c. plasma atomic emission spectrometer with an ion chromatograph; to characterize and optimize the combined systems for application in the speciation of metals in aqueous solutions; to use this system in the study of the solution chemistry of various metals; and to find ways in which the measurement sensitivity of the method can be enhanced, thereby allowing the detection of metal species at low ppb concentration levels. This approach has been used to study the chemistry of and speciate several elements in solution including: arsenic, chromium, iron, manganese, nickel phosphorus, platinum, selenium, and vanadium. During the course of this research, we have found that the solution chemistry of the elements studied and the speciation data obtained can vary considerably depending on the solution, and the chromatographic conditions employed. The speciation of chromium, iron, and vanadium was found to be highly influenced by the acidity of the sample. The element selective nature of the d.c. plasma detector allows these changes to be monitored, thereby providing quantitative information on the new moieties formed. New approaches are being developed including the use of chelating ligands as preconcentration agents for purposes of reducing further the detection limits of the elements of interest and to improve the overall element speciation scheme. New thrusts are being directed towards the employment of post-column derivatization method coupled with colorimetric measurements to detect and quantify metal species eluting from the chromatographic column. The influence of sample acidity on these investigations will be carefully evaluated. These new thrusts are described in the accompanying Project Renewal Proposal.

  9. Use of Management and Operating or Other Facility Management Contractor Employees for Services to DOE in the Washington, D.C. Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2011-05-31

    To establish policies and procedures for management of Department of Energy (DOE), including National Nuclear Security Administration (NNSA), management and operating (M&O) and other facility management contractor employees assigned to the Washington, D.C. area. Supersedes DOE O 350.2A

  10. Straight and chopped dc performance data for a General Electric 5BT 2366C10 motor and an EV-1 controller. Final report

    SciTech Connect (OSTI)

    Edie, P.C.

    1981-01-01

    This report is intended to supply the electric vehicle manufacturer with performance data on the General Electric 5BT 2366C10 series wound dc motor and EV-1 chopper controller. Data are provided for both straight and chopped dc input to the motor, at 2 motor temperature levels. Testing was done at 6 voltage increments to the motor, and 2 voltage increments to the controller. Data results are presented in both tabular and graphical forms. Tabular information includes motor voltage and current input data, motor speed and torque output data, power data and temperature data. Graphical information includes torque-speed, motor power output-speed, torque-current, and efficiency-speed plots under the various operating conditions. The data resulting from this testing shows the speed-torque plots to have the most variance with operating temperature. The maximum motor efficiency is between 86% and 87%, regardless of temperature or mode of operation. When the chopper is utilized, maximum motor efficiency occurs when the chopper duty cycle approaches 100%. At low duty cycles the motor efficiency may be considerably less than the efficiency for straight dc. Chopper efficiency may be assummed to be 95% under all operating conditions. For equal speeds at a given voltage level, the motor operated in the chopped mode develops slightly more torque than it does in the straight dc mode. System block diagrams are included, along with test setup and procedure information.

  11. Supplemental Requirements for the Use of Management and Operating or Other Facility Management Contractor Employees for Services to DOE in the Washington, D.C., Area

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    2005-10-19

    The Notice supplements review and approval requirements of DOE O 350.2A, Use of Management and Operating (M&O) or Other Facility Management Contractor Employees for Services to DOE in the Washington, D.C., Area, dated 10-29-03.

  12. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect (OSTI)

    Allers, K. N.; Liu, Michael C.; Cushing, Michael C.; Dupuy, Trent J.; Mathews, Geoffrey S.; Shkolnik, Evgenya; Reid, I. Neill; Cruz, Kelle L.; Vacca, W. D.

    2009-05-20

    We report the discovery of a young, 0.''16 binary, 2M2234+4041AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field ultracool dwarfs. Spatially resolved near-infrared photometry and spectroscopy indicate that the luminosity and temperature ratios of the system are near unity. From optical and near-infrared spectroscopy, we determine a composite spectral type of M6 for the system. Gravity-sensitive spectral features in the spectra of 2M2234+4041AB are best matched to those of young objects ({approx}1 Myr old). A comparison of the T {sub eff} and age of 2M2234+4041AB to evolutionary models indicates that the mass of each component is 0.10{sup +0.075} {sub -0.04} M {sub sun}. Emission lines of H{alpha} in the composite optical spectrum of the system and Br{gamma} in spatially resolved near-IR spectra of the two components indicate that the system is actively accreting. Both components of the system have IR excesses, indicating that they both harbor circumstellar disks. Though 2M2234+4041AB was originally identified as a young field dwarf, it lies 1.'5 from the well-studied Herbig Ae/Be star, LkH{alpha}233. The distance to LkH{alpha}233 is typically assumed to be 880 pc. It is unlikely that 2M2234+4041AB could be this distant, as it would then be more luminous than any known Taurus objects of similar spectral type. We re-evaluate the distance to the LkH{alpha}233 group and find a value of 325{sup +72} {sub -50} pc, based on the Hipparcos distance to a nearby B3-type group member (HD 213976). 2M2234+4041AB is the first low-mass star to be potentially associated with the LkH{alpha}233 group. At a distance of 325 pc, its projected physical separation is 51 AU, making it one of the growing number of wide, low-mass binaries found in young star-forming regions.

  13. Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect (OSTI)

    Ganesh, Panchapakesan; Jiang, Deen; Kent, Paul R

    2011-01-01

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

  14. Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect (OSTI)

    Ganesh, P.; Jiang, D.; Kent, P.R.C.

    2011-03-31

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

  15. Ab Initio and Kinetic Rate Theory Modeling of 316SS with Oversized Solute Additions on Radiation-Induced Segregation

    SciTech Connect (OSTI)

    Hackett, Micah J.; Was, Gary S.

    2008-07-01

    Deleterious effects of radiation in nuclear reactor systems cause material degradation and the potential for component failure. Radiation damage is fundamentally due to freely migrating point defects produced in collision cascades. A reduction in the freely migrating point defect population should, then, reduce radiation damage and increase component lifetime. The addition of oversized solute atoms such as Zr or Hf to 316SS, a common structural material in reactors, is expected to reduce point defect population through a trapping mechanism that enhances recombination. The mechanism, however, requires a strong binding energy between the oversized solute atom and vacancies in order for the mechanism to significantly reduce the defect population. Experimental measurements of this binding energy are unavailable, but can be determined with atomistic calculations. Ab initio methods are used here to determine binding energies and atomic volumes of either Hf or Zr oversized solutes with vacancies in a face-centered cubic Fe matrix. The binding energies are then used to parameterize a kinetic rate-theory model, which is used here to calculate radiation-induced segregation (RIS). The calculated values of RIS are then compared to experimental measurements to benchmark the calculations and offer insight into the proposed point defect trapping mechanism. (author)

  16. Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

    SciTech Connect (OSTI)

    Jackson, Bret; Nattino, Francesco; Kroes, Geert-Jan

    2014-08-07

    The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrational basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.

  17. Thermal decomposition of 1,3,3-trinitroazetidine (TNAZ): A density functional theory and ab initio study

    SciTech Connect (OSTI)

    Veals, Jeffrey D.; Thompson, Donald L.

    2014-04-21

    Density functional theory and ab initio methods are employed to investigate decomposition pathways of 1,3,3-trinitroazetidine initiated by unimolecular loss of NO{sub 2} or HONO. Geometry optimizations are performed using M06/cc-pVTZ and coupled-cluster (CC) theory with single, double, and perturbative triple excitations, CCSD(T), is used to calculate accurate single-point energies for those geometries. The CCSD(T)/cc-pVTZ energies for NO{sub 2} elimination by NN and CN bond fission are, including zero-point energy (ZPE) corrections, 43.21 kcal/mol and 50.46 kcal/mol, respectively. The decomposition initiated by trans-HONO elimination can occur by a concerted H-atom and nitramine NO{sub 2} group elimination or by a concerted H-atom and nitroalkyl NO{sub 2} group elimination via barriers (at the CCSD(T)/cc-pVTZ level with ZPE corrections) of 47.00 kcal/mol and 48.27 kcal/mol, respectively. Thus, at the CCSD(T)/cc-pVTZ level, the ordering of these four decomposition steps from energetically most favored to least favored is: NO{sub 2} elimination by NN bond fission, HONO elimination involving the nitramine NO{sub 2} group, HONO elimination involving a nitroalkyl NO{sub 2} group, and finally NO{sub 2} elimination by CN bond fission.

  18. Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO{sub 2} surface

    SciTech Connect (OSTI)

    Sotoudeh, M.; Mohammadizadeh, M. R.; Hashemifar, S. J.; Abbasnejad, M.

    2014-02-15

    Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO{sub 2} in the anatase phase. Based on our calculations, O/Ti termination is the most stable one, and it appears that p-states of deep and surface O atoms and d-orbitals of surface Ti atoms have roles in the valence band and, the conduction band comes from the d-orbitals of deep Ti atoms. Although, no considerable change was seen during H doping, a mid-gap state appeared below the conduction band in the O vacancy configuration. In the framework of ab-initio atomistic thermodynamics, we argue that the anatase TiO{sub 2} prefers a defected O layer termination in the [001] direction. The obtained electronic structures indicate that H doping in the bulk creates the empty mid-gap state below the conduction band and hence decreases the band gap of the system. This phenomenon may explain the enhanced photocatalytic activity of the anatase TiO{sub 2} (001) surface after hydrogenation.

  19. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

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

    Liu, Bin; Yuan, Fenglin; Jin, Ke; Zhang, Yanwen; Weber, William J.

    2015-10-06

    Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atomsmore » and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.« less

  20. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

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

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; Martínez, Todd J.; Gordon, Mark S.

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less