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Sample records for foundation ab owner

  1. SUBJECT: OWNER(S)

    Office of Legacy Management (LM)

    HEHORANDUH ;;&; DC&b ------w--v SUBJECT: OWNER(S) ---... P1st a Owner contrctmd TYPE OF ... (i.e., comt -w-e--- ContrrctPurchrsa Order 0 CONTRACTING PERIOD: ---... . ...

  2. AB Tehachapi Wind Farm | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  3. Owners fight pollution

    SciTech Connect

    Not Available

    1980-12-01

    Large-scale movement of oil by sea entails risks that are compounded by variable weather conditions, occasional human fallibility, and mechanical inadequacies. The Int'l Tanker Owners Pollution Federation was established in 1968 to minimize these risks and to help mitigate the impacts of tanker oil spills. The federation recently recommended measures to improve the effectiveness and efficiency of government and industry to respond to tanker oil spills. These include: the establishment of a database on the properties of various oils/ a formal equipment inventory worldwide/ better training facilities for personnel likely to supervise oil recovery operations/ exchange of information between countries on spill experience and research findings/ and international testing and standardization of equipment.

  4. JOBAID-ORGANZIATION OWNER OVERVIEW

    Energy.gov [DOE]

    The purpose of this job aid is to guideorganization ownersthrough the step-by-step process of available features within SuccessFactors Learning.

  5. Information System Owner | Department of Energy

    Energy.gov [DOE] (indexed site)

    Information System Owner (also referred to as System Owner) is responsible for the procurement, development, integration, modification, operation, maintenance, and retirement of an...

  6. Working with Condominium Owners and Associations | Department...

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

    Working with Condominium Owners and Associations Better Buildings Neighborhood Program Multifamily and Low-Income Peer Exchange Call: Working with Condominium Owners and ...

  7. Owners of nuclear power plants

    SciTech Connect

    Hudson, C.R.; White, V.S.

    1996-11-01

    Commercial nuclear power plants in this country can be owned by a number of separate entities, each with varying ownership proportions. Each of these owners may, in turn, have a parent/subsidiary relationship to other companies. In addition, the operator of the plant may be a different entity as well. This report provides a compilation on the owners/operators for all commercial power reactors in the United States. While the utility industry is currently experiencing changes in organizational structure which may affect nuclear plant ownership, the data in this report is current as of July 1996. The report is divided into sections representing different aspects of nuclear plant ownership.

  8. Owners of Nuclear Power Plants

    SciTech Connect

    Reid, R.L.

    2000-01-12

    Commercial nuclear power plants in this country can be owned by a number of separate entities, each with varying ownership proportions. Each of these owners may, in turn, have a parent/subsidiary relationship to other companies. In addition, the operator of the plant may be a different entity as well. This report provides a compilation on the owners/operators for all commercial power reactors in the United States. While the utility industry is currently experiencing changes in organizational structure which may affect nuclear plant ownership, the data in this report is current as of November 1999. The report is divided into sections representing different aspects of nuclear plant ownership.

  9. Information System Owner (ISO) | Department of Energy

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

    The ISO is a key contributor in: developing system design specifications testing implementation Information System Owner Core Competency Training Worksheet (209.1 KB) More ...

  10. Working with Condominium Owners and Associations

    Energy.gov [DOE]

    Better Buildings Neighborhood Program Multifamily and Low-Income Peer Exchange Call: Working with Condominium Owners and Associations, call slides and discussion summary, November 8, 2012.

  11. Visiting With Santa Fe Small Business Owners

    Energy.gov [DOE]

    You’ve got to do your homework in order to contract with the federal government. Whether you are a large or small business owner, learning the ins and outs of government contracting takes...

  12. Database Aids Building Owners and Operators in Energy-Efficiency...

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

    Database Aids Building Owners and Operators in Energy-Efficiency Project Decision Making Database Aids Building Owners and Operators in Energy-Efficiency Project Decision Making ...

  13. Danish Wind Turbine Owners Association | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Turbine Owners Association Jump to: navigation, search Name: Danish Wind Turbine Owners' Association Place: Aarhus C, Denmark Zip: DK-8000 Sector: Wind energy Product: Danish Wind...

  14. CBEI: Aligning Owners and Service Providers - 2015 Peer Review...

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

    Aligning Owners and Service Providers - 2015 Peer Review CBEI: Aligning Owners and Service Providers - 2015 Peer Review Presenter: Leslie Billhymer, University of Pennsylvania View ...

  15. Facility Name Facility Name Facility FacilityType Owner Developer...

    OpenEI (Open Energy Information) [EERE & EIA]

    AB Tehachapi Wind Farm AB Tehachapi Wind Farm AB Tehachapi Commercial Scale Wind Coram Energy AB Energy Southern California Edison Co Tehachapi CA MW Vestas In Service AFCEE MMR...

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

    OpenEI (Open Energy Information) [EERE & EIA]

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

  17. PP-82-3 The Joint Owners of the Highgate Interconnection Facilities...

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

    3 The Joint Owners of the Highgate Interconnection Facilities PP-82-3 The Joint Owners of the Highgate Interconnection Facilities Presidential Permit authorizing The Joint Owners ...

  18. ABS Biodiesel | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  19. Minesto AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  20. MAINE MULTIFAMILY BUILDING OWNERS TRUST IN EFFICIENCY | Department of

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

    Energy MAINE MULTIFAMILY BUILDING OWNERS TRUST IN EFFICIENCY MAINE MULTIFAMILY BUILDING OWNERS TRUST IN EFFICIENCY MAINE MULTIFAMILY BUILDING OWNERS TRUST IN EFFICIENCY Nearly 70% of households in Maine rely on fuel oil as their primary energy source for home heating, more than any other state. Coupled with the state's long, cold winters, homeowners' dependence on oil renders them particularly vulnerable to fluctuating fuel costs. Especially for the state's aging multifamily housing

  1. CBEI: Aligning Owners and Service Providers - 2015 Peer Review | Department

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

    of Energy Aligning Owners and Service Providers - 2015 Peer Review CBEI: Aligning Owners and Service Providers - 2015 Peer Review Presenter: Leslie Billhymer, University of Pennsylvania View the Presentation CBEI: Aligning Owners and Service Providers - 2015 Peer Review (1.17 MB) More Documents & Publications CBEI: Lessons Learned from Integrated Retrofits in Small and Medium Sized Commercial Buildings - 2015 Peer Review CBEI: HVAC Packages for Small and Medium Sized Commercial Buildings

  2. Business Owners: Prepare a Business Recovery Plan | Department of Energy

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

    a Business Recovery Plan Business Owners: Prepare a Business Recovery Plan Business Owners: Prepare a Business Recovery Plan Smart business owners develop and test a written business recovery plan to support them through disasters and help them stay in operation. Planning ahead will help your company get back to business more quickly. Consider your risks-How might a disaster affect your business operations? What natural disasters are most likely where you operate? Identify your critical business

  3. Foundation Design Handbook

    SciTech Connect

    Carmody, John; Mosiman, Garrett; Handeen, Daniel; Huelman, Patrick; Christian, Jeffery

    2013-10-01

    The purpose of this handbook is to provide information that will enable designers, builders, and homeowners to understand foundation design problems and solutions. The foundation of a house is a somewhat invisible and sometimes ignored component of the building. It is increasingly evident, however, that attention to good foundation design and construction has significant benefits to the homeowner and the builder, and can avoid some serious future problems. Good foundation design and construction practice means not only insulating to save energy, but also providing effective structural design as well as moisture, termite, and radon control techniques where appropriate.

  4. Scientific Foundations Mission

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

    Scientific Foundations Mission Investment and Return ITER Project View across the tokamak pit towards the assembly building. June 2016. Photo: ITER Organization Aerial view of the ...

  5. Lake Encroachment Permit Application, Abutting Land Owner Addendum...

    OpenEI (Open Energy Information) [EERE & EIA]

    Lake Encroachment Permit Application, Abutting Land Owner Addendum Jump to: navigation, search OpenEI Reference LibraryAdd to library Legal Document- Permit ApplicationPermit...

  6. Tanker owners cope with OPA, but

    SciTech Connect

    Not Available

    1992-07-27

    This paper reports that the Petroleum Industry Research Foundation Inc. (Pirinc), New York, reports the world tanker industry is learning to live with tough provisions of the US's Oil Pollution Act (OPA) of 1990. But serious problems lie over the horizon. In a report prepared under contract for the Department of Energy, Pirinc noted US waterborne oil imports totaled 6.5 million b/d in 1991, three fourths of which was crude oil, and are expected to rise by almost 3 million b/d by 2000.

  7. Omega-AB

    Energy Science and Technology Software Center

    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

  8. Tips for Renters and Property Owners | Department of Energy

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

    Homes » Tips for Renters and Property Owners Tips for Renters and Property Owners Tips for Renters and Property Owners If you rent, or if you own a rental unit, you can use many of the tips throughout this guide to save money and energy. Renters You can reduce your utility bills by following the tips in these sections: Lighting Heating and cooling Appliances Home office and home electronics Windows Transportation Encourage your landlord to follow these tips as well. He or she will save energy

  9. Qatar Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Place: Doha, Qatar Sector: Solar Product: Qatar-based foundation that is focused on education, scientific research and community development. The foundation is involved in...

  10. Desertec Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Foundation Jump to: navigation, search Name: Desertec Foundation Place: Munchen, Germany Zip: 80802 Product: String representation "Germany-based D ... ial Initiative." is...

  11. Ecolinx Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Ecolinx Foundation Jump to: navigation, search Name: Ecolinx Foundation Place: El Dorado Hills, California Zip: 95762 Product: California-based NPO formed to assist China...

  12. Owner/Operator Perspective on Reliability Customer Needs and...

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

    SERVICES AS RELIABLE AS THE SUN OwnerOperator Perspective on Reliability Customer Needs and Field Data Sandia National Laboratories Utility-Scale Grid-Tied PV Inverter Reliability...

  13. Energy Efficiency: Helping Home Owners and Businesses Understand...

    Energy Saver

    Energy Efficiency: Helping Home Owners and Businesses Understand Energy Usage November 7, 2013 - 3:55pm Addthis Building 90, an 89,000-square foot office building at Berkeley Lab, ...

  14. Building Energy Asset Score: Building Owners | Department of Energy

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

    Building Owners Building Energy Asset Score: Building Owners The U.S. Department of Energy's Building Energy Asset Score is a national standardized tool for evaluating the physical and structural energy efficiency of commercial and multifamily residential buildings. The Asset Score generates a simple energy efficiency rating that enables comparison among buildings, and identifies opportunities for users to invest in energy efficiency upgrades. It is web-based and free to use. View information

  15. Secretary Chu Speaks with Minority Small Business Owners | Department of

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

    Energy Speaks with Minority Small Business Owners Secretary Chu Speaks with Minority Small Business Owners August 1, 2012 - 11:08am Addthis Secretary Chu receives the Federal Partner Award from the Minority Business RoundTable (MBRT) for his work and the Office of Small and Disadvantaged Business Utilization's support. He is pictured here with Roger Campos, President & CEO of the MBRT, and Andra Rush, CEO of Rush Trucking. Photo Credit: Alan Schlaifer, Elite Images. Secretary Chu

  16. Energy Efficiency: Helping Home Owners and Businesses Understand Energy

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

    Usage | Department of Energy Efficiency: Helping Home Owners and Businesses Understand Energy Usage Energy Efficiency: Helping Home Owners and Businesses Understand Energy Usage November 7, 2013 - 3:55pm Addthis Building 90, an 89,000-square foot office building at Berkeley Lab, served as the commercial setting for the miscellaneous and electronic loads (MELs) study. 460 meters were placed throughout the building to serve as a representative sample of a wide range of device types. | Photo

  17. Business Owners: Prepare for Fuel Shortages | Department of Energy

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

    Fuel Shortages Business Owners: Prepare for Fuel Shortages Business Owners: Prepare for Fuel Shortages You may need fuel for vehicles, generators, and other equipment to continue operating your business during an emergency. During a shortage, local authorities and fuel suppliers will prioritize getting fuel to key assets such as emergency operations centers, hospitals, food supply dealers, water supply plants, and telecommunication networks. Plan ahead to help make sure you have adequate

  18. Business Owners: Prepare for Utility Disruptions | Department of Energy

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

    Utility Disruptions Business Owners: Prepare for Utility Disruptions Business Owners: Prepare for Utility Disruptions Have a plan in place in case a natural disaster or other hazard knocks out your business's electricity or natural gas service. Identify energy utilities-The utilities that are absolutely necessary to running your business. How might a disaster impact the availability of those utilities? Determine backup options-Contact your utility companies to discuss potential backup options,

  19. Business Owners: Respond to an Energy Emergency | Department of Energy

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

    Respond to an Energy Emergency Business Owners: Respond to an Energy Emergency Business Owners: Respond to an Energy Emergency Ensure your building is safe to occupy-Initially allow only essential, critical-operations staff into restricted areas. Ask your local or State health department for guidance on determining the safety of your building. Decide whether to activate backup power-If your backup generator doesn't automatically turn on during a power outage, you'll have to determine when to

  20. Thermodynamics: Frontiers and Foundations.

    Energy Science and Technology Software Center

    2009-07-27

    Version 00 Dr. J.D. Lewins has now released the following new book for free distribution: Thermodynamics: Frontiers and Foundations, Preface by Sir Alan Cottrell Introduction 1. Four-Square Foundations: The Laws of Thermodynamics 2. Maximum Entropy and Minimum Energy: The Master Functions and Equations 3. Ideal Gases and their Applications 4. Real Fluids and Some Applications 5. Van der Waals: A Model for Real Fluids 6. Surface Tension: Bubbles and Drops 7. Inert and Reactive Mixtures;more » An introduction to Chemical Thermodynamics 8. Radiation Thermodynamics: Solar Power Potential 9. Outposts of the Empire 10. A Glimpse into Statistical Thermodynamics Envoi« less

  1. Solibro AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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....

  2. Interproject Service AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  3. Arontis Solar Concentrator AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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,...

  4. Effpower AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  5. Clean Economy Network Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Clean Economy Network Foundation Jump to: navigation, search Logo: Clean Economy Network Foundation Name: Clean Economy Network Foundation Address: 1301 Pennsylvania Ave NW, Suite...

  6. European Climate Foundation (ECF) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    European Climate Foundation (ECF) (Redirected from European Climate Foundation) Jump to: navigation, search Logo: European Climate Foundation (ECF) Name: European Climate...

  7. European Climate Foundation (ECF) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    European Climate Foundation (ECF) Jump to: navigation, search Logo: European Climate Foundation (ECF) Name: European Climate Foundation (ECF) Address: Tournooiveld 4 2511 CX Place:...

  8. River resort owners find LPG a power behind their success

    SciTech Connect

    Not Available

    1991-01-01

    This paper reports on a restaurant and resort which runs entirely on LPG. It has two generators converted to LPG that supply the power for the complex. Energy supplied from the propane is used in the kitchens, to drive the water pump and provide electricity for lighting and other power needs, and to heat the swimming pool. Far more importantly for the owners has been the fuel cost savings of at least 60%.

  9. LANL Foundation conference draws teachers

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

    LANL Foundation Conference Draws Teachers Community Connections: Your link to news and opportunities from Los Alamos National Laboratory Latest Issue:November 2, 2016 all issues All Issues » submit LANL Foundation conference draws teachers The conference was made possible by a financial investment from LANS, LLC in the Foundation's Inquiry Science Education Consortium and from the Department of Energy. November 1, 2012 dummy image Read our archives Contacts Editor Linda Anderman Email Community

  10. Toronto University Innovation Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Toronto University Innovation Foundation Jump to: navigation, search Name: Toronto University Innovation Foundation Place: Canada Sector: Services Product: General Financial &...

  11. Polish Foundation for Energy Efficiency

    SciTech Connect

    1995-12-31

    The Polish Foundation for Energy Efficiency (FEWE) was established in Poland at the end of 1990. FEWE, as an independent and non-profit organization, has the following objectives: to strive towards an energy efficient national economy, and to show the way and methods by use of which energy efficiency can be increased. The activity of the Foundation covers the entire territory of Poland through three regional centers: in Warsaw, Katowice and Cracow. FEWE employs well-known and experienced specialists within thermal and power engineering, civil engineering, economy and applied sciences. The organizer of the Foundation has been Battelle Memorial Institute - Pacific Northwest Laboratories from the USA.

  12. Sol Voltaics AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  13. Home Energy Score API User: Spirit Foundation

    Energy.gov [DOE]

    The Spirit Foundation, a 501(c)(3) organization and Home Energy Score Partner, assists veterans and wounded heroes in sustainable careers. The Spirit Foundation offers Assessor training,...

  14. Tribal Renewable Energy Foundational Course: Electricity Grid...

    Energy Saver

    Electricity Grid Basics Tribal Renewable Energy Foundational Course: Electricity Grid Basics Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar ...

  15. Tribal Renewable Energy Foundational Course: Strategic Energy...

    Energy Saver

    Strategic Energy Planning Tribal Renewable Energy Foundational Course: Strategic Energy Planning Watch the U.S. Department of Energy Office of Indian Energy foundational course ...

  16. MEMORANDUM OWNER(S)

    Office of Legacy Management (LM)

    ... important bearing on price negotiations -.lLl i c.y< if a decision were reached to purchase the material. L'+.' z Pursuant to our request the Colonial Uranium Company, Q-and ...

  17. OWNER(S)

    Office of Legacy Management (LM)

    %-cl-CD IN&LUEk4T AT SITE -'---,---...---... .' 'Contkol 1 Health Physics Protection 0 AECMED managed operations c Little ar None ci AECfMED responsible for C ...

  18. OWNER(S)

    Office of Legacy Management (LM)

    BUILDINGS EQUIPMENT ORE OR RAW HATL 0 FINAL PRODUCT B WASTE & RESIDUE @ . .,' ' -. . ?t ' AEWME; INVOLVEMENT AT SITE ---------------- Control Health Physics Protection . ...

  19. OWNER(S) Past:

    Office of Legacy Management (LM)

    ----L---... ----- Lyee (on basis of records reviewed) No Radioactive c Health Physics Protection G Little or None. c AECMED responsibility C Contractoi'responaibility 6 ...

  20. OWNER(S)

    Office of Legacy Management (LM)

    - 1 ' 6,' CMED INVOLW?+NT AT SITE .:c---... I----... Control c Health Physics Protection 0 AECIMED managed operations c Little or None 0 AECMED responsible for c ...

  1. Foundation Fuels - Combustion Energy Frontier Research Center

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

    from electronic structure calculations (ab initio, density functional, and partly empirical), reaction rate theory calculations (including variational effects, anharmonicity,...

  2. Application for Presidential Permit OE Docket No. PP-82-4 The Joint Owners

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

    of the Highgate Project: Federal Register Notice, Volume 80, No. 241 - December 16, 2015 | Department of Energy The Joint Owners of the Highgate Project: Federal Register Notice, Volume 80, No. 241 - December 16, 2015 Application for Presidential Permit OE Docket No. PP-82-4 The Joint Owners of the Highgate Project: Federal Register Notice, Volume 80, No. 241 - December 16, 2015 Amended application from Vermont Electric Power Company, Inc. as agent for the Joint Owners of the Highgate

  3. Newport News Business Owner Earns Award From Jefferson Lab | Jefferson Lab

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

    Newport News Business Owner Earns Award From Jefferson Lab Newport News Business Owner Earns Award From Jefferson Lab March 2, 2000 Jefferson Lab and the Department of Energy recently recognized the winner of the laboratory's Small Disadvantaged Business Contractor Award for FY1999. Jefferson Lab's Deputy Director, Christoph Leemann, presented the award to Beverly Hilton, owner of Hilton's Environmental, Inc. of Newport News during a ceremony attended by lab and DOE officials. Hilton and her

  4. Creating a Culture for Safety in Owner/Operator Agencies | Department of

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

    Energy Creating a Culture for Safety in Owner/Operator Agencies Creating a Culture for Safety in Owner/Operator Agencies Presentation from the 2016 DOE National Cleanup Workshop by Joyce L. Connery, Chairman, Defense Nuclear Facilities Safety Board. Creating a Culture for Safety in Owner/Operator Agencies (420.72 KB) More Documents & Publications FAQS Reference Guide - Senior Technical Safety Manager EMAB Meeting - September 2010 EMAB Meeting - May 2014

  5. Guide to Combined Heat and Power Systems for Boiler Owners and Operators,

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

    July 2004 | Department of Energy Combined Heat and Power Systems for Boiler Owners and Operators, July 2004 Guide to Combined Heat and Power Systems for Boiler Owners and Operators, July 2004 Many owners and operators of industrial, commercial, and institutional (ICI) boiler systems need to use energy more efficiently. This 2004 guide is organized into topics that address many of the fundamental issues encountered in planning a CHP project and focuses on technical subjects associated with

  6. Secretaries Chu and Donovan to Host Conference Call on Home Owners...

    Office of Environmental Management (EM)

    Donovan to Host Conference Call on Home Owners Energy-Saving Improvements Program ... doors and windows, HVAC systems, water heaters, solar panels, and geothermal systems. ...

  7. PV Enterprise Sweden AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

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

  8. Cognitive Foundations for Visual Analytics

    SciTech Connect

    Greitzer, Frank L.; Noonan, Christine F.; Franklin, Lyndsey

    2011-02-25

    In this report, we provide an overview of scientific/technical literature on information visualization and VA. Topics discussed include an update and overview of the extensive literature search conducted for this study, the nature and purpose of the field, major research thrusts, and scientific foundations. We review methodologies for evaluating and measuring the impact of VA technologies as well as taxonomies that have been proposed for various purposes to support the VA community. A cognitive science perspective underlies each of these discussions.

  9. Interior Foundation Insulation Upgrade - Madison

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

    Madison Residence Madison, WI PROJECT INFORMATION Private residence, basement renovation Madison, WI Builder: TDS Custom Construction, Madison WI Designer: Moisture / thermal management: TDS Custom Construction Architectural: John Gibson, Gibson/Darr Architects Building Component: Envelope: Foundation W all Application: Single family home, retrofit (also suitable for multi-family) Project year: 2011 Climate Zone 6A (applicable to most climate zones. Termite risk must be assessed) PERFORMANCE

  10. CleanTX Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    is a stub. You can help OpenEI by expanding it. CleanTX Foundation is a policy organization located in Austin, Texas. References About CleanTX Foundation Retrieved from...

  11. Vertical Axis Wind Turbine Foundation parameter study

    SciTech Connect

    Lodde, P.F.

    1980-07-01

    The dynamic failure criterion governing the dimensions of prototype Vertical Axis Wind Turbine Foundations is treated as a variable parameter. The resulting change in foundation dimensions and costs is examined.

  12. Fact #912: February 15, 2016 Plug-in Vehicle Owners Take Advantage of

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

    Off-Peak Charging - Dataset | Department of Energy 2: February 15, 2016 Plug-in Vehicle Owners Take Advantage of Off-Peak Charging - Dataset Fact #912: February 15, 2016 Plug-in Vehicle Owners Take Advantage of Off-Peak Charging - Dataset Excel file and dataset for Plug-in Vehicle Owners Take Advantage of Off-Peak Charging fotw#912_web.xlsx (20 KB) More Documents & Publications Residential Lighting Usage Estimate Tool, v1.0, Windows version Residential Lighting Usage Estimate Tool, v1.0,

  13. Sandia National Laboratories: Research: Research Foundations

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

    Research Foundations Bioscience Computing and Information Science Engineering Science Geoscience Materials Science Nanodevices and Microsystems Radiation Effects and High Energy Density Science Research Research Foundations Leadership in innovation Integrating unique resources and technical excellence to benefit our nation. Certain research areas are considered key to the success of Sandia's national security programs. These areas - known as research foundations - underpin Sandia's innovations

  14. Foundations of nonlinear gyrokinetic theory

    SciTech Connect

    Brizard, A. J.; Hahm, T. S.

    2007-04-15

    Nonlinear gyrokinetic equations play a fundamental role in our understanding of the long-time behavior of strongly magnetized plasmas. The foundations of modern nonlinear gyrokinetic theory are based on three pillars: (i) a gyrokinetic Vlasov equation written in terms of a gyrocenter Hamiltonian with quadratic low-frequency ponderomotivelike terms, (ii) a set of gyrokinetic Maxwell (Poisson-Ampere) equations written in terms of the gyrocenter Vlasov distribution that contain low-frequency polarization (Poisson) and magnetization (Ampere) terms, and (iii) an exact energy conservation law for the gyrokinetic Vlasov-Maxwell equations that includes all the relevant linear and nonlinear coupling terms. The foundations of nonlinear gyrokinetic theory are reviewed with an emphasis on rigorous application of Lagrangian and Hamiltonian Lie-transform perturbation methods in the variational derivation of nonlinear gyrokinetic Vlasov-Maxwell equations. The physical motivations and applications of the nonlinear gyrokinetic equations that describe the turbulent evolution of low-frequency electromagnetic fluctuations in a nonuniform magnetized plasmas with arbitrary magnetic geometry are discussed.

  15. 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 ...

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

    U.S. Department of Energy (DOE) - all 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,...

  17. br Owner br Facility br Type br Capacity br MW br Commercial...

    OpenEI (Open Energy Information) [EERE & EIA]

    Owner br Facility br Type br Capacity br MW br Commercial br Online br Date br Geothermal br Area br Geothermal br Region Coordinates Ahuachapan Geothermal Power Plant LaGeo SA de...

  18. DOE NSTB Researchers Demonstrate R&D Successes to Asset Owners at EnergySec Conference

    Energy.gov [DOE]

    More than 150 energy sector leaders—including nearly 100 asset owners and operators—gathered at the 2009 EnergySec Annual Summit in Seattle, WA, on Sept. 23-24, where researchers from the...

  19. Guide to Combined Heat and Power Systems for Boiler Owners and...

    Energy.gov [DOE] (indexed site)

    It is part of a suite of publications offered by the Department of Energy to improve steam system performance. Guide to Combined Heat and Power Systems for Boiler Owners and ...

  20. Ab Initio Study of Polonium

    SciTech Connect

    Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2008-05-20

    Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

  1. IRS Issues New Tax Credit Guidance for Owners of Small Wind Turbines |

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

    Department of Energy IRS Issues New Tax Credit Guidance for Owners of Small Wind Turbines IRS Issues New Tax Credit Guidance for Owners of Small Wind Turbines February 19, 2015 - 10:02am Addthis Homeowners who install small wind turbines similar to these can qualify for tax credits. | Photo courtesy of Wind Utility Consulting Homeowners who install small wind turbines similar to these can qualify for tax credits. | Photo courtesy of Wind Utility Consulting Patrick Gilman Program Manager for

  2. Sandia National Laboratories: About Sandia: Laboratories' Foundation

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

    Laboratories Foundation Capabilties Sandia's ability to deliver on its national security missions is built on a strong foundation, which originated in the early days of the Laboratories' nuclear weapons program. As we think about it today, the foundation with all its component parts drives Sandia to achieve its mission strategies. We invest in our vital resources - people, research, and facilities and tools - to build a unique set of capabilities that enable mission delivery. Capabilities The

  3. Textural break foundation wall construction modules

    DOEpatents

    Phillips, Steven J.

    1990-01-01

    Below-grade, textural-break foundation wall structures are provided for inhibiting diffusion and advection of liquids and gases into and out from a surrounding hydrogeologic environment. The foundation wall structure includes a foundation wall having an interior and exterior surface and a porous medium disposed around a portion of the exterior surface. The structure further includes a modular barrier disposed around a portion of the porous medium. The modular barrier is substantially removable from the hydrogeologic environment.

  4. Tropical Forest Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Virginia. About "The Tropical Forest Foundation (TFF) is an international, non-profit, educational institution committed to advancing environmental stewardship, economic...

  5. Energy Foundation Beijing Office | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Beijing Office Jump to: navigation, search Name: Energy Foundation Beijing Office Place: Beijing, Beijing Municipality, China Zip: 100004 Product: Makes grants to non-governmental...

  6. Sandia National Laboratories: Research: Research Foundations...

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

    to none Foundational knowledge across multiple disciplines, including solid mechanics, fluid mechanics of reacting and nonreacting systems, structural dynamics, thermal and...

  7. Building America Expert Meeting: Foundations Research Results...

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

    costs and benefits against the existing conditions of a home * Need for improved performance modeling capabilities that address variations in foundation types and soil conditions. ...

  8. Tribal Renewable Energy Curriculum Foundational Course: Biomass...

    Energy.gov [DOE] (indexed site)

    course webinar on biomass renewable energy by clicking on the .swf link below. ... More Documents & Publications Tribal Renewable Energy Curriculum Foundational Course: Wind

  9. Tribal Renewable Energy Foundational Course: Assessing Energy...

    Office of Environmental Management (EM)

    Assessing Energy Needs and Resources Tribal Renewable Energy Foundational Course: Assessing Energy Needs and Resources Watch the U.S. Department of Energy Office of Indian Energy ...

  10. MOTION TO INTERVENE OF THE NEW YORK TRANSMISSION OWNERS PP-230-4 |

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

    Department of Energy MOTION TO INTERVENE OF THE NEW YORK TRANSMISSION OWNERS PP-230-4 MOTION TO INTERVENE OF THE NEW YORK TRANSMISSION OWNERS PP-230-4 Pursuant to Rules 212 and 214 of the Rules of Practice and Procedure, 18 C.F.R. §§ 385.212 and 385.214 (2010), Central Hudson Gas & Electric Corporation, Consolidated Edison Company of New York, Inc., Long Island Power Authority, New York Power Authority, New York State Electric & Gas Corporation, Niagara Mohawk Power Corporation

  11. Fact #912: February 15, 2016 Plug-in Vehicle Owners Take Advantage of

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

    Off-Peak Charging | Department of Energy 2: February 15, 2016 Plug-in Vehicle Owners Take Advantage of Off-Peak Charging Fact #912: February 15, 2016 Plug-in Vehicle Owners Take Advantage of Off-Peak Charging SUBSCRIBE to the Fact of the Week In the San Diego area, electricity rates are lowest between midnight and 5:00 am. Plug-in vehicles and charging equipment can be scheduled to begin charging when rates are lowest. Analysis of the EV Project data from the San Diego area showed a

  12. Secretaries Chu and Donovan to Host Conference Call on Home Owners

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

    Energy-Saving Improvements Program | Department of Energy Donovan to Host Conference Call on Home Owners Energy-Saving Improvements Program Secretaries Chu and Donovan to Host Conference Call on Home Owners Energy-Saving Improvements Program April 20, 2011 - 12:00am Addthis WASHINGTON - Thursday, April 21st, U.S. Department of Energy Secretary Steven Chu and U.S. Housing and Urban Development Secretary Shaun Donovan will launch a new pilot program intended to offer homeowners low-cost

  13. Application for Presidential Permit OE Docket No. PP-82-4 Joint Owners of the Highgate Project

    Energy.gov [DOE]

    Amended application from Vermont Electric Power Company, Inc. (VELCO), operating-and-management agent for the Joint Owners of the Highgate Project requesting to remove certain operating conditions...

  14. Seismic isolation of two dimensional periodic foundations

    SciTech Connect

    Yan, Y.; Mo, Y. L.; Laskar, A.; Cheng, Z.; Shi, Z.; Menq, F.; Tang, Y.

    2014-07-28

    Phononic crystal is now used to control acoustic waves. When the crystal goes to a larger scale, it is called periodic structure. The band gaps of the periodic structure can be reduced to range from 0.5?Hz to 50?Hz. Therefore, the periodic structure has potential applications in seismic wave reflection. In civil engineering, the periodic structure can be served as the foundation of upper structure. This type of foundation consisting of periodic structure is called periodic foundation. When the frequency of seismic waves falls into the band gaps of the periodic foundation, the seismic wave can be blocked. Field experiments of a scaled two dimensional (2D) periodic foundation with an upper structure were conducted to verify the band gap effects. Test results showed the 2D periodic foundation can effectively reduce the response of the upper structure for excitations with frequencies within the frequency band gaps. When the experimental and the finite element analysis results are compared, they agree well with each other, indicating that 2D periodic foundation is a feasible way of reducing seismic vibrations.

  15. Test Report: Cost Effective Foundation Insulation

    SciTech Connect

    Jeffrey M. Lacy; T. E. Rahl; G. A. Twitchell; R. G. Kobbe

    2003-06-01

    A field experiment was conducted to demonstrate and quantify the thermal effectiveness of rigid insulation board when installed on the exterior of a buried concrete foundation wall. A heated, insulated box was constructed along one wall of an existing, unheated building to simulate the living space of a home. The crawl space beneath the living space was divided into two sections. One featured external foundation insulation, while the other side had none. 36 temperature and heat flux sensors were installed at predetermined locations to measure the temperature profile and heat flow out of the living space. The temperature profile through the foundation was then used to calculate the total heat flow out of the foundation for both cases. This experiment showed that a significant energy savings is available with exterior foundation insulation. Over the course of 3 months, the heat-loss differential between the insulated and non-insulated foundations was 4.95 kilowatt-hours per lineal foot of foundation wall, for a ratio of 3:1. For a 2200 sq. ft home with a foundation perimeter 200 ft. long, this would amount to a savings of 990 kW-hrs in just 3 months, or 330 kW-hrs per month. Extrapolating to an 8-month heating year, we would expect to save over 2640 kW-hrs per year for such a home. The savings for a basement foundation, rather than a crawlspace, would be approach twice that amount, nearing 5280 kW-hr per year. Because these data were not collected during the coldest months of the year, they are conservative, and greater savings may be expected during colder periods.

  16. The consumer's guide to earth sheltered housing: A step-by-step workbook for prospective owners

    SciTech Connect

    Rollwagen, M.

    1985-01-01

    Earth sheltered homes have captured the imagination of many homeowners seeking the cost and energy savings features they offer. This book provides the discussion of the advantages and disadvantages of such homes and includes illustrations showing interiors and exteriors with advise to owners on dealine with architects and contractors.

  17. The Council of Industrial Boiler Owners special project on non-utility fossil fuel ash classification

    SciTech Connect

    Svendsen, R.L.

    1996-12-31

    Information is outlined on the Council of Industrial Boiler Owners (CIBO) special project on non-utility fossil fuel ash classification. Data are presented on; current (1996) regulatory status of fossil-fuel combustion wastes; FBC technology identified for further study; CIBO special project methods; Bevill amendment study factors; data collection; and CIBO special project status.

  18. Study Says Owners of Energy-Efficient Homes Would Recommend Them to Friends

    Energy.gov [DOE]

    A recent National Association of Home Builders (NAHB) study aimed at uncovering how owners of energy-efficient homes felt after purchasing their homes found that not only would the majority recommend the same green homes to friends, but more than 50% believed the benefits of energy efficiency outweighed the cost.

  19. Gallivare PhotoVoltaic AB | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    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...

  20. 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 ...

  1. National Science Foundation, Lake Hoare, Antarctica | Department...

    Office of Environmental Management (EM)

    National Science Foundation, Lake Hoare, Antarctica Photo of a Photovoltaic System Located ... The photovoltaic system (PV) that was installed at this site is 1.2 kW PV and was one of ...

  2. Lab contractor awards LANL Foundation $3 million

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

    Contractor awards LANL Foundation $3 million Lab contractor awards LANL Foundation $3 million To provide educational enrichment and educational outreach funding for a wide variety of education programs in the seven Northern New Mexico counties. October 29, 2008 Los Alamos National Laboratory sits on top of a once-remote mesa in northern New Mexico with the Jemez mountains as a backdrop to research and innovation covering multi-disciplines from bioscience, sustainable energy sources, to plasma

  3. Tribal Renewable Energy Curriculum Foundational Course: Biomass |

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

    Department of Energy Biomass Tribal Renewable Energy Curriculum Foundational Course: Biomass Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on biomass renewable energy by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER) website.

  4. Foundation for Offshore Wind Energy | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    for Offshore Wind Energy Jump to: navigation, search Name: Foundation for Offshore Wind Energy Place: Varel, Germany Zip: D-26316 Sector: Wind energy Product: Foundation...

  5. Radiation Effects Research Foundation Links Past and Future ...

    Energy Saver

    Radiation Effects Research Foundation Links Past and Future August 2009 This document provides historical information about the Radiation Effects Research Foundation and its core ...

  6. DOE - Office of Legacy Management -- Bartol Research Foundation...

    Office of Legacy Management (LM)

    Bartol Research Foundation - PA 0-02 FUSRAP Considered Sites Site: Bartol Research Foundation (PA 0-02) Eliminated from further consideration under FUSRAP Designated Name: Not...

  7. University of Nevada Las Vegas Research Foundation UNLVRF | Open...

    OpenEI (Open Energy Information) [EERE & EIA]

    Vegas Research Foundation UNLVRF Jump to: navigation, search Name: University of Nevada Las Vegas Research Foundation (UNLVRF) Place: Nevada Zip: 89154 2036 Product: Non-profit...

  8. Indian Renewable Energy Foundation Ltd IREF | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Foundation Ltd IREF Jump to: navigation, search Name: Indian Renewable Energy Foundation Ltd. (IREF) Place: Mumbai, Maharashtra, India Zip: 400 055 Sector: Wind energy Product:...

  9. Florida Solar Energy Research and Education Foundation FlaSEREF...

    OpenEI (Open Energy Information) [EERE & EIA]

    and Education Foundation FlaSEREF Jump to: navigation, search Name: Florida Solar Energy Research and Education Foundation (FlaSEREF) Place: Florida Zip: 34429 Sector:...

  10. The Gordon and Betty Moore Foundation | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Gordon and Betty Moore Foundation Jump to: navigation, search Name: The Gordon and Betty Moore Foundation Place: San Francisco, California Zip: 94129-0910 Product: Aims to improve...

  11. Moore Foundation Funds ALS Researchers for Promising New Technique...

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

    Moore Foundation Funds ALS Researchers for Promising New Technique for Studying Materials Moore Foundation Funds ALS Researchers for Promising New Technique for Studying Materials...

  12. Northern New Mexico College Foundation honors LANL's Richard

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

    Mexico College Foundation honors LANL's Richard Marquez with leadership, service award October 4, 2012 Northern New Mexico College Foundation honors LANL's Richard Marquez with...

  13. H2 and You: The Hydrogen Education Foundation's Outreach Program...

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

    The Hydrogen Education Foundation's Public Outreach Program Summary Presentation, January 2008. The Foundation aims to build awareness and understanding for Hydrogen. ...

  14. Demonstration and Performance Monitoring of Foundation Heat Exchangers...

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

    Demonstration and Performance Monitoring of Foundation Heat Exchangers in Low Load, High Performance Research Homes Demonstration and Performance Monitoring of Foundation Heat ...

  15. Guide to Combined Heat and Power Systems for Boiler Owners and Operators

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

    ORNL/TM-2004/144 Guide to Combined Heat and Power Systems for Boiler Owners and Operators C. B. Oland DOCUMENT AVAILABILITY Reports produced after January 1, 1996, are generally available free via the U.S. Department of Energy (DOE) Information Bridge: Web site: http://www.osti.gov/bridge Reports produced before January 1, 1996, may be purchased by members of the public from the following source: National Technical Information Service 5285 Port Royal Road Springfield, VA 22161 Telephone:

  16. Expert Meeting Report. Foundations Research Results

    SciTech Connect

    Ojczyk, C.; Huelman, P.; Carmody, J.

    2013-05-01

    The NorthernSTAR Building America Partnership held an expert meeting on Foundations–Research Results on November 15, 2011, in Minneapolis, MN. Audience participation was actively encouraged during each presentation to uncover needs and promote dialog among researchers and industry professionals. Key results were: greater understanding of the role of moisture transport through foundation and insulation materials and its potential impact on building durability; greater understanding of the role of foundation type in the process of selecting an insulation system for energy performance and building durability; need for research to quantify the risks associated with insulation processes to better enable users to weigh costs and benefits against the existing conditions of a home; need for improved performance modeling capabilities that address variations in foundation types and soil conditions.

  17. QER- Comment of America's Wetland Foundation

    Energy.gov [DOE]

    Thank you for the opportunity to make oral remarks on behalf of the America¹s WETLAND Foundation in New Orleans on May 27, 2014 during the public comment period at the meeting held by the U.S. Department of Energy as the Secretariat for the Quadrennial Energy Review (QER). In follow up, attached is a summation of those comments, along with three reports released by the Foundation for your review that will provide information helpful to the committee. Please do not hesitate to contact me if there are questions or if more information is desired, Sidney Coffee

  18. "Table HC3.1 Housing Unit Characteristics by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    Housing Unit Characteristics by Owner-Occupied Housing Unit, 2005" " Million Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Housing Unit Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile Homes"

  19. "Table HC3.10 Home Appliances Usage Indicators by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    0 Home Appliances Usage Indicators by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions)" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Home Appliances Usage Indicators",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  20. "Table HC3.11 Home Electronics Characteristics by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    1 Home Electronics Characteristics by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions)" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Home Electronics Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  1. "Table HC3.12 Home Electronics Usage Indicators by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    2 Home Electronics Usage Indicators by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions)" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Home Electronics Usage Indicators",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  2. "Table HC3.13 Lighting Usage Indicators by Owner-Occupied Housing Unit Zone, 2005"

    Energy Information Administration (EIA) (indexed site)

    3 Lighting Usage Indicators by Owner-Occupied Housing Unit Zone, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Lighting Usage Indicators",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile Homes"

  3. "Table HC3.2 Living Space Characteristics by Owner-Occupied Housing Units, 2005"

    Energy Information Administration (EIA) (indexed site)

    2 Living Space Characteristics by Owner-Occupied Housing Units, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ," Housing Units (millions) " ,,,"Single-Family Units",,"Apartments in Buildings With--" "Living Space Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile Homes"

  4. "Table HC3.5 Space Heating Usage Indicators by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    5 Space Heating Usage Indicators by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ," Housing Units (millions)" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Space Heating Usage Indicators",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  5. "Table HC3.6 Air Conditioning Characteristics by Owner-Occupied Housing Units, 2005"

    Energy Information Administration (EIA) (indexed site)

    6 Air Conditioning Characteristics by Owner-Occupied Housing Units, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Air Conditioning Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  6. "Table HC3.8 Water Heating Characteristics by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    8 Water Heating Characteristics by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Water Heating Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  7. "Table HC3.9 Home Appliances Characteristics by Owner-Occupied Housing Unit, 2005"

    Energy Information Administration (EIA) (indexed site)

    HC3.9 Home Appliances Characteristics by Owner-Occupied Housing Unit, 2005" " Million U.S. Housing Units" ,," Owner-Occupied Housing Units (millions)","Type of Owner-Occupied Housing Unit" ,"U.S. Housing Units (millions" ,,,"Single-Family Units",,"Apartments in Buildings With--" "Home Appliances Characteristics",,,"Detached","Attached","2 to 4 Units","5 or More Units","Mobile

  8. Table HC1-5a. Housing Unit Characteristics by Type of Owner-Occupied Housing Unit,

    Energy Information Administration (EIA) (indexed site)

    5a. Housing Unit Characteristics by Type of Owner-Occupied Housing Unit, Million U.S. Households, 2001 Housing Unit Characteristics RSE Column Factor: Total Owner- Occupied Units Type of Owner-Occupied Housing Unit RSE Row Factors Single-Family Apartments in Buildings With Mobile Homes Two to Four Units Five or More Units 0.4 0.4 1.8 2.1 1.4 Total ............................................... 72.7 63.2 2.1 1.8 5.7 6.7 Census Region and Division Northeast ......................................

  9. Table HC7-5a. Home Office Equipment by Type of Owner-Occupied Housing Unit,

    Energy Information Administration (EIA) (indexed site)

    5a. Home Office Equipment by Type of Owner-Occupied Housing Unit, Million U.S. Households, 2001 Home Office Equipment RSE Column Factor: Total Owner- Occupied Units Type of Owner-Occupied Housing Unit RSE Row Factors Single-Family Apartments in Buildings With Mobile Home Two to Four Units Five or More Units 0.3 0.3 2.1 3.0 1.6 Total ............................................... 72.7 63.2 2.1 1.8 5.7 6.7 Households Using Office Equipment .......................... 67.5 59.0 2.0 1.7 4.8 7.0

  10. Sandia National Laboratories: Research: Research Foundations: Geoscience

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

    Geoscience Bioscience Computing and Information Science Electromagnetics Engineering Science Geoscience Materials Science Nanodevices and Microsystems Radiation Effects and High Energy Density Science Research Geoscience Geoscience photo The Geoscience Research Foundation performs recognized world-class earth and atmospheric sciences research and development to support Sandia's national security missions. Why our work matters Knowledge of the Earth's subsurface properties, structure and

  11. Excavationless Exterior Foundation Insulation Field Study

    SciTech Connect

    Schirber, T.; Mosiman, G.; Ojczyk, C.

    2014-09-01

    Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. However, such an approach can be very costly and disruptive when applied to an existing home, requiring deep excavation around the entire house. The NorthernSTAR Building America Partnership team implemented an innovative, minimally invasive foundation insulation upgrade technique on an existing home. The approach consisted of using hydrovac excavation technology combined with liquid insulating foam. The team was able to excavate a continuous 4 inches wide by 4 feet to 5 feet deep trench around the entire house, 128 linear feet, except for one small part under the stoop that was obstructed with concrete debris. The combination pressure washer and vacuum extraction technology also enabled the elimination of large trenches and soil stockpiles normally produced by backhoe excavation. The resulting trench was filled with liquid insulating foam, which also served as a water-control layer of the assembly. The insulation was brought above grade using a liquid foam/rigid foam hybrid system and terminated at the top of the rim joist. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

  12. Excavationless Exterior Foundation Insulation Field Study

    SciTech Connect

    Schirber, T.; Mosiman, G.; Ojczyk, C.

    2014-10-01

    Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. However, such an approach can be very costly and disruptive when applied to an existing home, requiring deep excavation around the entire house. The NorthernSTAR Building America Partnership team implemented an innovative, minimally invasive foundation insulation upgrade technique on an existing home. The approach consisted of using hydrovac excavation technology combined with a liquid insulating foam. The team was able to excavate a continuous 4" wide by 4' to 5' deep trench around the entire house, 128 linear feet, except for one small part under the stoop that was obstructed with concrete debris. The combination pressure washer and vacuum extraction technology also enabled the elimination of large trenches and soil stockpiles normally produced by backhoe excavation. The resulting trench was filled with liquid insulating foam, which also served as a water-control layer of the assembly. The insulation was brought above grade using a liquid foam/rigid foam hybrid system and terminated at the top of the rim joist. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

  13. Solar Foundational Program to Advance Cell Efficiency Round 1 | Department

    Energy Saver

    of Energy Photovoltaics » Solar Foundational Program to Advance Cell Efficiency Round 1 Solar Foundational Program to Advance Cell Efficiency Round 1 The first round of the Foundational Program to Advance Cell Efficiency (F-PACE) program supported 18 projects working to create the technical foundation for significant increases in photovoltaic (PV) efficiency. Combining both the technical and funding resources of DOE and the National Science Foundation, this research investment worked toward

  14. Ab initio non-relativistic spin dynamics

    SciTech Connect

    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.

  15. Community Resilience: Workshops on Private Sector and Property Owner Requirements for Recovery and Restoration from a Diasaster

    SciTech Connect

    Judd, Kathleen S.; Stein, Steven L.; Lesperance, Ann M.

    2008-12-22

    This report summarizes the results of a proejct sponsored by DTRA to 1) Assess the readiness of private-sector businesses, building owners, and service providers to restore property and recover operations in the aftermath of a wide-area dispersal of anthrax; and 2) Understand what private property owners and businesses "want and need" from federal, state, and local government to support recovery and restoration from such an incident.

  16. SUSTAINABLE CONCRETE FOR WIND TURBINE FOUNDATIONS.

    SciTech Connect

    BERNDT,M.L.

    2004-06-01

    The use of wind power to generate electricity continues to grow, especially given commitments by various countries throughout the world to ensure that a significant percentage of energy comes from renewable sources. In order to meet such objectives, increasingly larger turbines with higher capacity are being developed. The engineering aspects of larger turbine development tend to focus on design and materials for blades and towers. However, foundations are also a critical component of large wind turbines and represent a significant cost of wind energy projects. Ongoing wind research at BNL is examining two areas: (a) structural response analysis of wind turbine-tower-foundation systems and (b) materials engineering of foundations. This work is investigating the dynamic interactions in wind turbine systems, which in turn assists the wind industry in achieving improved reliability and more cost efficient foundation designs. The results reported herein cover initial studies of concrete mix designs for large wind turbine foundations and how these may be tailored to reduce cost and incorporate sustainability and life cycle concepts. The approach taken was to investigate material substitutions so that the environmental, energy and CO{sub 2}-impact of concrete could be reduced. The use of high volumes of ''waste'' materials in concrete was examined. These materials included fly ash, blast furnace slag and recycled concrete aggregate. In addition, the use of steel fiber reinforcement as a means to improve mechanical properties and potentially reduce the amount of bar reinforcement in concrete foundations was studied. Four basic mixes were considered. These were: (1) conventional mix with no material substitutions, (2) 50% replacement of cement with fly ash, (3) 50% replacement of cement with blast furnace slag and (4) 25% replacement of cement with fly ash and 25% replacement with blast furnace slag. Variations on these mixes included the addition of 1% by volume steel

  17. 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 ...

  18. Ab Initio Calculation of the Hoyle State

    SciTech Connect

    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.

  19. Discovering chemistry with an ab initio nanoreactor

    DOE PAGES [OSTI]

    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

  20. Sandia National Laboratories: Research: Research Foundations: Nanodevices

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

    and Microsystems Nanodevices and Microsystems Microsystems-enabled photovoltaics, also known as solar glitter To enable new and increasingly powerful macrosystem capabilities for critical national systems, the Nanodevices and Microsystems Research Foundation works to increase understanding of physical phenomena across the quantum- to microscale continuum, create novel nano- and microscale devices, achieve new methods of integration, and realize novel microsystems-based complex systems. Why

  1. Sandia National Laboratories: Research: Research Foundations: Radiation

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

    Effects and High Energy Density Science Radiation Effects and High Energy Density Science Rings of Saturn, Sandia's workhorse pulsed-power machine. The Radiation Effects and High Energy Density Science Research Foundation seeks to advance science and engineering in the areas of radiation effects sciences, high energy density science, and pulsed-power science and technology to address critical national security issues. Why our work matters We address several issues key to nuclear security and

  2. Expert Meeting Report: Foundations Research Results

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

    Foundations Research Results C. Ojczyk, P. Huelman, and J. Carmody NorthernSTAR May 2013 NOTICE This report was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor any agency thereof, nor any of their employees, subcontractors, or affiliated partners makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus,

  3. Excavationless Exterior Foundation Insulation Exploratory Study

    SciTech Connect

    Mosimann, Garrett; Wagner, Rachel; Schirber, Tom

    2013-02-01

    The key objective of this exploratory study was to investigate the feasibility of the development or adoption of technologies that would enable a large percentage of existing homes in cold climates to apply a combination 'excavationless' soil removal process with appropriate insulation and water management on the exterior of existing foundations at a low cost. Our approach was to explore existing excavation and material technologies and systems to discover whether potential successful combinations existed.

  4. Solar PV Project Financing: Regulatory and Legislative Challenges for Third-Party PPA System Owners

    SciTech Connect

    Kollins, K.; Speer, B.; Cory, K.

    2009-11-01

    Residential and commercial end users of electricity who want to generate electricity using on-site solar photovoltaic (PV) systems face challenging initial and O&M costs. The third-party ownership power purchase agreement (PPA) finance model addresses these and other challenges. It allows developers to build and own PV systems on customers? properties and sell power back to customers. However, third-party electricity sales commonly face five regulatory challenges. The first three challenges involve legislative or regulatory definitions of electric utilities, power generation equipment, and providers of electric services. These definitions may compel third-party owners of solar PV systems to comply with regulations that may be cost prohibitive. Third-party owners face an additional challenge if they may not net meter, a practice that provides significant financial incentive to owning solar PV systems. Finally, municipalities and cooperatives worry about the regulatory implications of allowing an entity to sell electricity within their service territories. This paper summarizes these challenges, when they occur, and how they have been addressed in five states. This paper also presents alternative to the third-party ownership PPA finance model, including solar leases, contractual intermediaries, standardized contract language, federal investment tax credits, clean renewable energy bonds, and waived monopoly powers.

  5. Solar Foundational Program to Advance Cell Efficiency Round 2...

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

    2 Solar Foundational Program to Advance Cell Efficiency Round 2 The SunShot Foundational Program to Advance Cell Efficiency (F-PACE) aims to increase the efficiency of photovoltaic ...

  6. DOE Office of Indian Energy Foundational Course on Geothermal

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

    Present foundational information on strategic energy planning, grid basics, and ... Yes Electrical Generation Geo Exchange Systems (Geothermal Heat Pumps) Residential ...

  7. Deep Challenges for Foundation Performance at Savannah River Site

    Energy.gov [DOE]

    Deep Challenges for Foundation Performance at Savannah River Site Frank H. Syms and Brent Gutierrez October 22, 2014

  8. New America Foundation: Eric Isaacs - Can our knowledge enterprise...

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

    New America Foundation: Eric Isaacs - Can our knowledge enterprise seed the industries of tomorrow? Share Topic Operations Technology transfer...

  9. Comments of the New America Foundation's Open Technology Initiative |

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

    Department of Energy New America Foundation's Open Technology Initiative Comments of the New America Foundation's Open Technology Initiative Comments of the New America Foundation's Open Technology Initiative submitted to U.S. Department of Energy regarding Request for Information on Addressing Policy and Logistical Challenges to Smart Grid Implementation November 1, 2010 Comments of the New America Foundation's Open Technology Initiative (107.44 KB) More Documents & Publications The

  10. Measure Guideline: Hybrid Foundation Insulation Retrofits

    SciTech Connect

    Ueno, K.; Lstiburek, J.

    2012-05-01

    This measure guideline provides recommendations for designs and variations for retrofit hybrid assemblies in improving interior foundation insulation and water management of basements. Variations include closed cell spray foam (ccSPF) with membrane waterproofing or air gap membrane drainage layers, rigid board foam insulation at flat walls (cast concrete or CMU block), a 'partial drainage' detail making use of the bulk water drainage that occurs through the field of a rubble stone wall, and non-drained spray foam assemblies (including slab insulation).

  11. Measure Guideline. Hybrid Foundation Insulation Retrofits

    SciTech Connect

    Ueno, K.; Lstiburek, J.

    2012-05-01

    This measure guideline provides recommendations for designs and variations for retrofit hybrid assemblies in improving interior foundation insulation and water management of basements. Variations include closed cell spray foam (ccSPF) with membrane waterproofing or air gap membrane drainage layers, rigid board foam insulation at flat walls (cast concrete or CMU block), a “partial drainage” detail making use of the bulk water drainage that occurs through the field of a rubble stone wall, and non-drained spray foam assemblies (including slab insulation).

  12. ABS_PDv14.0 beta

    Energy Science and Technology Software Center

    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

  13. Table HC3.4 Space Heating Characteristics by Owner-Occupied Housing Unit, 2005

    Energy Information Administration (EIA) (indexed site)

    .4 Space Heating Characteristics by Owner-Occupied Housing Unit, 2005 Million U.S. Housing Units Total................................................................ 111.1 78.1 64.1 4.2 1.8 2.3 5.7 Do Not Have Space Heating Equipment....... 1.2 0.6 0.3 N Q Q Q Have Main Space Heating Equipment.......... 109.8 77.5 63.7 4.2 1.8 2.2 5.6 Use Main Space Heating Equipment............ 109.1 77.2 63.6 4.2 1.8 2.1 5.6 Have Equipment But Do Not Use It.............. 0.8 0.3 Q N Q Q Q Main Heating Fuel

  14. Audit of joint owner costing and billing practices, Naval Petroleum Reserve No. 1, Elk Hills, California

    SciTech Connect

    Richards, J.R.

    1986-01-13

    The review showed a need for the Department to revise and strengthen cash management and cost allocation procedures and practices for jointly shared Reserve operating costs funded by the Government. The procedures and practices in effect for processing Joint Owner costs, billings and collections do not permit the Government to receive full advantage of the time value of money paid in behalf of Chevron or provide for the full sharing of all costs incurred by the Government to absorb unnecessary interest and operating costs since assuming responsibility for funding Reserve operations in October 1975. It is estimated that the Department would benefit by over $3 million per year if our recommendations in these areas are fully implemented.

  15. 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...

  16. 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 ...

  17. OpenAtom -- Ab initio molecular dynamics package

    SciTech Connect

    Roberto Car Mark E. Tuckerman Glenn J. Martyna Nick Nystrom Michael Klein Josep Torrellas Klaus Schulten Jack Dongarra Eric Bohm Abhinav Bhatele Laxmikant Kale Sameer Kumar Anshu Arya Ramprasad Venkataraman

    2008-01-01

    OpenAtom is a highly scalable and portable parallel application for molecular dynamics simulations at the quantum level. It implements the Car-Parrinello ab-initio Molecular Dynamics (CPAIMD) method.

  18. 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 ...

  19. Ab Initio Modeling of the Dynamical Stability of HED Plasmas...

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

    Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics ... Fusion energy is regarded as a possible long--term energy solution for humanity, capable ...

  20. 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 ...

  1. 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: ...

  2. Information architecture. Volume 1, The foundations

    SciTech Connect

    1995-03-01

    The Information Management Planning and Architecture Coordinating Team was formed to establish an information architecture framework to meet DOE`s current and future information needs. This department- wide activity was initiated in accordance with the DOE Information Management Strategic Plan; it also supports the Departmental Strategic Plan. It recognizes recent changes in emphasis as reflected in OMB Circular A-130 and the Information Resources Management Planning Process Improvement Team recommendations. Sections of this document provides the foundation for establishing DOE`s Information Architecture: Background, Business Case (reduced duplication of effort, increased integration of activities, improved operational capabilities), Baseline (technology baseline currently in place within DOE), Vision (guiding principles for future DOE Information Architecture), Standards Process, Policy and Process Integration (describes relations between information architecture and business processes), and Next Steps. Following each section is a scenario. A glossary of terms is provided.

  3. Expert Meeting Report: Foundations Research Results

    SciTech Connect

    Ojczyk, C.; Huelman, P.; Carmody, J.

    2013-05-01

    In the Expert Meeting Plan, the NorthernSTAR Team proposed to host two Expert Meetings in calendar year 2011. Invitees to the meetings would include experts in the current field of study, other BA team members, and representatives from DOE and NREL. They will invite leading industry experts to present at these meetings. The Expert Meetings will focus on key systems areas that will be required to meet the Building America performance goals and shall be sufficiently narrow in scope that specific conclusions, action items, and delegation of future tasks can be identified and completed. The two expert meeting topics are 'Foundations' and 'Window Retrofit.' The first session is designed as a webinar only and the second will be a live meeting.

  4. ELECTRONIC SCHOLARLY PUBLISHING: FOUNDATIONS OF GENETICS

    SciTech Connect

    Robert J. Robbins

    2002-11-10

    As the Human Genome Project (HGP) moves toward its successful completion, more and more people have become interested in understanding this project and its results. Since the HGP has significant ethical, legal, and social implications for all citizens, the number of individuals who do, or should wish to become familiar with the project is high. In addition to its importance in the training of professional geneticists, the HGP is of special relevance for undergraduate training in basic biology, and even for high-school and other K-12 education. Understanding the results of HGP research requires a familiarity with the notions of basic genetics. Unlike other disciplines that evolved over centuries, modern genetics began abruptly with the rediscovery of Gregor Mendel's work in 1900. Within a few years, fundamental concepts were elaborated and the foundations of genetics established. Because genetics developed so rapidly in just a few decades after 1900, the literature of that period constitutes a valuable resource even now. It may be read profitably by students and scientists wishing to understand the foundations of their field, as well as by laymen or historians of science. Unfortunately, the early literature is rapidly becoming almost inaccessible. Newer libraries do not hold older journals and even established libraries are moving their materials from that era into hard-to-reach (and impossible to browse) long-term storage in remote warehouses. To be sure, key studies from the early work are discussed in nearly all textbooks, but a comparison of these presentations with the actual literature shows that most textbook treatments have essentially mythologized the early work so that real understanding is lost. There have been several collections of classic works developed over the years (although none lately), but these suffer from the effects of the necessary, but nonetheless pernicious, highly selective sampling that accompanies these projects. Such selectivity

  5. Improving Access to Foundational Energy Performance Data

    SciTech Connect

    Studer, D.; Livingood, W.; Torcellini, P.

    2014-08-01

    Access to foundational energy performance data is key to improving the efficiency of the built environment. However, stakeholders often lack access to what they perceive as credible energy performance data. Therefore, even if a stakeholder determines that a product would increase efficiency, they often have difficulty convincing their management to move forward. Even when credible data do exist, such data are not always sufficient to support detailed energy performance analyses, or the development of robust business cases. One reason for this is that the data parameters that are provided are generally based on the respective industry norms. Thus, for mature industries with extensive testing standards, the data made available are often quite detailed. But for emerging technologies, or for industries with less well-developed testing standards, available data are generally insufficient to support robust analysis. However, even for mature technologies, there is no guarantee that the data being supplied are the same data needed to accurately evaluate a product?s energy performance. To address these challenges, the U.S. Department of Energy funded development of a free, publically accessible Web-based portal, the Technology Performance Exchange(TM), to facilitate the transparent identification, storage, and sharing of foundational energy performance data. The Technology Performance Exchange identifies the intrinsic, technology-specific parameters necessary for a user to perform a credible energy analysis and includes a robust database to store these data. End users can leverage stored data to evaluate the site-specific performance of various technologies, support financial analyses with greater confidence, and make better informed procurement decisions.

  6. Ab initio prediction of superdense tetragonal and monoclinic polymorphs of

    Office of Scientific and Technical Information (OSTI)

    carbon (Journal Article) | SciTech Connect Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon Citation Details In-Document Search This content will become publicly available on November 2, 2017 Title: Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon Authors: Li, Zhen-Zhen ; Wang, Jian-Tao ; Xu, Li-Fang ; Chen, Changfeng Publication Date: 2016-11-02 OSTI Identifier: 1330737 Grant/Contract Number: NA0001982 Type: Publisher's

  7. Japan Program: Radiation Effects Research Foundation | Department of Energy

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

    Japan Program: Radiation Effects Research Foundation Japan Program: Radiation Effects Research Foundation Background: The Department of Energy, Office of Environment, Health, Safety and Security, Office of Health and Safety funds studies of the Japanese atomic bomb survivors at the Radiation Effects Research Foundation (RERF) in Hiroshima and Nagasaki, Japan. The RERF program is believed to have the longest history of any ongoing international research program. DOE and its predecessor agencies

  8. Building America Expert Meeting: Foundations Research Results | Department

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

    of Energy Foundations Research Results Building America Expert Meeting: Foundations Research Results The NorthernSTAR Building America Partnership held an expert meeting on Foundations Research Results on November 15, 2011 at the University Hotel Minneapolis on the campus of the University of Minnesota in Minneapolis. Featured speakers included Pat Huelman of the University of Minnesota, Louise Goldberg of the University of Minnesota, Kohta Ueno of Building Science Corporation (BSC), and

  9. Tribal Renewable Energy Foundational Course: Solar | Department of Energy

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

    Solar Tribal Renewable Energy Foundational Course: Solar Watch the DOE Office of Indian Energy foundational course webinar on solar renewable energy by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER) website. foundation_solar.swf (22.7

  10. Safety Evaluation Report related to Hydrogen Control Owners Group assessment of Mark 3 containments

    SciTech Connect

    Li, C.Y.; Kudrick, J.A.

    1990-10-01

    Title 10 of the Code of Federal Regulations (10 CFR), Section 50.44 Standards for Combustible Gas Control System in Light-Water-Cooled Power Reactors,'' requires that systems be provided to control hydrogen concentration in the containment atmosphere following an accident to ensure that containment integrity is maintained. The purpose of this report is to provide regulatory guidance to licensees with Mark III containments with regard to demonstrating compliance with 10 CFR 50.44, Section (c)(3)(vi) and (c)(3)(vii). In this report, the staff provides its evaluation of the generic methodology proposed by the Hydrogen Control Owners Group. This generic methodology is documented in Topical Report HGN-112-NP, Generic Hydrogen Control Information for BWR/6 Mark III Containments.'' In addition, the staff has recommended that the vulnerability to interruption of power to the hydrogen igniters be evaluated further on a plant-specific basis as part of the individual plant examination of the plants with Mark III containments. 10 figs., 1 tab.

  11. Honduras-Evaluation of Covelo Foundation DCA Guarantees | Open...

    OpenEI (Open Energy Information) [EERE & EIA]

    Background analysis Website http:www.usaid.govourwork Country Honduras UN Region Latin America and the Caribbean References Honduras-Evaluation of Covelo Foundation DCA...

  12. DOE Office of Indian Energy Foundational Course on Geothermal...

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

    Foundational Course Renewable Energy Technologies: Geothermal Webinar (text version) Below ... This can be compared with the 3,000 megawatts that are currently in production. The third ...

  13. The Children's Investment Fund Foundation Feed | Open Energy...

    OpenEI (Open Energy Information) [EERE & EIA]

    The Children's Investment Fund Foundation Feed Jump to: navigation, search Home | About | Inventory | Partnerships | Capacity Building | Webinars | Reports | Events | News | List...

  14. The Apache Software Foundation Announces Apache®

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

    ... Apache License; and the community actively participates in ASF mailing lists, mentoring initiatives, and ApacheCon, the Foundation's official user conference, trainings, and expo. ...

  15. Plug-in Electric Vehicle Infrastructure: A Foundation for Electrified...

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

    40-47951 April 2010 Plug-in Electric Vehicle Infrastructure: A Foundation for Electrified Transportation Preprint T. Markel To be presented at the MIT Energy Initiative ...

  16. Connecting Distributed Energy Resources to the Grid: Their Benefits to the DER Owner etc.

    SciTech Connect

    Poore, WP

    2003-07-09

    The vision of the Distributed Energy Research Program (DER) program of the U.S. Department of Energy (DOE) is that the United States will have the cleanest and most efficient and reliable energy system in the world by maximizing the use of affordable distributed energy resources. Electricity consumers will be able to choose from a diverse number of efficient, cost-effective, and environmentally friendly distributed energy options and easily connect them into the nation's energy infrastructure while providing benefits to their owners and other stakeholders. The long-term goal of this vision is that DER will achieve a 20% share of new electric capacity additions in the United States by 2010, thereby helping to make the nation's electric power generation and delivery system more efficient, reliable, secure, clean, economical, and diverse in terms of fuel use (oil, natural gas, solar, hydroelectric, etc.) and prime mover resource (solar, wind, gas turbines, etc.). Near- and mid-term goals are to develop new technologies for implementing and operating DER and address barriers associated with DER usage and then to reduce costs and emissions and improve the efficiency and reliability of DER. Numerous strategies for meeting these goals have been developed into a research, development, and demonstration (RD&D) program that supports generation and delivery systems architecture, including modeling and simulation tools. The benefits associated with DER installations are often significant and numerous. They almost always provide tangible economic benefits, such as energy savings or transmission and distribution upgrade deferrals, as well as intangible benefits, such as power quality improvements that lengthen maintenance or repair intervals for power equipment. Also, the benefits routinely are dispersed among end users, utilities, and the public. For instance, an end user may use the DER to reduce their peak demand and save money due to lower demand charges. Reduced end user

  17. STEPS TO ESTABLISH A REAL-TIME TRANSMISSION MONITORING SYSTEM FOR TRANSMISSION OWNERS AND OPERATORS WITHIN THE

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

    STEPS TO ESTABLISH A REAL-TIME TRANSMISSION MONITORING SYSTEM FOR TRANSMISSION OWNERS AND OPERATORS WITHIN THE EASTERN AND WESTERN INTERCONNECTIONS A REPORT TO CONGRESS PURSUANT TO SECTION 1839 OF THE ENERGY POLICY ACT OF 2005 Prepared by United States Department of Energy & Federal Energy Regulatory Commission February 3, 2006 Report to Congress Joint Report by the Department of Energy and Federal Energy Regulatory Commission on Steps to Establish a Real-Time Transmission Monitoring System

  18. Guide to Combined Heat and Power Systems for Boiler Owners and Operators

    SciTech Connect

    Oland, CB

    2004-08-19

    Combined heat and power (CHP) or cogeneration is the sequential production of two forms of useful energy from a single fuel source. In most CHP applications, chemical energy in fuel is converted to both mechanical and thermal energy. The mechanical energy is generally used to generate electricity, while the thermal energy or heat is used to produce steam, hot water, or hot air. Depending on the application, CHP is referred to by various names including Building Cooling, Heating, and Power (BCHP); Cooling, Heating, and Power for Buildings (CHPB); Combined Cooling, Heating, and Power (CCHP); Integrated Energy Systems (IES), or Distributed Energy Resources (DER). The principal technical advantage of a CHP system is its ability to extract more useful energy from fuel compared to traditional energy systems such as conventional power plants that only generate electricity and industrial boiler systems that only produce steam or hot water for process applications. By using fuel energy for both power and heat production, CHP systems can be very energy efficient and have the potential to produce electricity below the price charged by the local power provider. Another important incentive for applying cogeneration technology is to reduce or eliminate dependency on the electrical grid. For some industrial processes, the consequences of losing power for even a short period of time are unacceptable. The primary objective of the guide is to present information needed to evaluate the viability of cogeneration for new or existing industrial, commercial, and institutional (ICI) boiler installations and to make informed CHP equipment selection decisions. Information presented is meant to help boiler owners and operators understand the potential benefits derived from implementing a CHP project and recognize opportunities for successful application of cogeneration technology. Topics covered in the guide follow: (1) an overview of cogeneration technology with discussions about benefits

  19. Multiple time step integrators in ab initio molecular dynamics

    SciTech Connect

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-02-28

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

  20. Towards SiC Surface Functionalization: An Ab Initio Study

    SciTech Connect

    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.

  1. Power-installed streetlight foundations lower substation construction costs

    SciTech Connect

    Beason, D.

    1981-07-01

    The Alabama Power Company's power-installed streetlight foundation (SLF) saves 85% of labor costs and is practical as well as economical. After several foundation designs were tried, the multi-helix proved best for swampy terrain. A test of substation structure support began with soil testing to locate any rock on the site. Standard tubular-steel structures with modified baseplates were used. A truck-mounted derrick proved better for installation than a drill rig. Slight corrosive currents are not expected to cause appreciable deterioration to the foundation. (DCK)

  2. Innovative Retrofit Insulation Strategies for Concrete Masonry Foundations

    SciTech Connect

    Huelman, P.; Goldberg, L.; Jacobson, R.

    2015-05-01

    Basements in climates 6 and 7 can account for a fraction of a home's total heat loss when fully conditioned. Such foundations are a source of moisture, with convection in open block cavities redistributing water from the wall base, usually when heating. Even when block cavities are capped, the cold foundation concrete can act as a moisture source for wood rim joist components that are in contact with it. Because below-grade basements are increasingly used for habitable space, cold foundation walls pose challenges for moisture contribution, energy use, and occupant comfort.

  3. Tribal Renewable Energy Curriculum Foundational Course: Wind | Department

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

    of Energy Wind Tribal Renewable Energy Curriculum Foundational Course: Wind Watch the DOE Office of Indian Energy foundational course webinar on wind renewable energy by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER) website. foundation_wind.swf (27.2 MB) More Documents &

  4. Third Radiation Effects Research Foundation Board of Councilors...

    Energy.gov [DOE] (indexed site)

    Radiation Effects Research Foundation Board of Councilors Meeting Held in Hiroshima The third Board of Councilors (BOC) meeting was held on June 18-19 at the Hiroshima Radiation ...

  5. National Science Foundation/FCTO Memorandum of Understanding...

    Energy Saver

    Enables Increased Renewable Hydrogen R&D National Science FoundationFCTO Memorandum of Understanding Enables Increased Renewable Hydrogen R&D September 19, 2014 - 10:54am ...

  6. Behavioral Economics Applied to Energy Demand Analysis: A Foundation

    Energy Information Administration (EIA) (indexed site)

    Behavioral Economics Applied to Energy Demand Analysis: A Foundation October 2014 Independent Statistics & Analysis www.eia.gov U.S. Department of Energy Washington, DC 20585 U.S. ...

  7. Tribal Renewable Energy Foundational Course: Direct Use for Building...

    Energy Saver

    Direct Use for Building Heat and Hot Water Tribal Renewable Energy Foundational Course: Direct Use for Building Heat and Hot Water Watch the U.S. Department of Energy Office of ...

  8. American Clean Skies Foundation | OpenEI Community

    OpenEI (Open Energy Information) [EERE & EIA]

    American Clean Skies Foundation Home Graham7781's picture Submitted by Graham7781(2017) Super contributor 2 October, 2012 - 13:01 Nominations open for 250,000 Multimedia Clean...

  9. Media Advisory -- Director of National Science Foundation to Visit Colorado

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

    Media Advisory -- Director of National Science Foundation to Visit Colorado For more information contact: Contact: Kerry Masson, NREL 275-4083 David Grimm, CU 492-6206 Tom Milligan, CSU 970-491-6432 Golden, Colo., Feb. 28, 1997 -- Media are invited to cover the visit of Dr. Neal Lane, Director of the National Science Foundation, to Colorado March 6 - 7. Dr. Lane will meet with leaders of the scientific community, business and industry and the state government to discuss federal support for

  10. PROJECT PROFILE: The Solar Foundation - Solar Training Network |

    Energy Saver

    Department of Energy Training Network PROJECT PROFILE: The Solar Foundation - Solar Training Network Project Name: Solar Training Network Funding Opportunity: Solar Training and Education for Professionals (STEP) SunShot Subprogram: Soft Costs Location: Washington, DC SunShot Award Amount: $2,107,862 Awardee Cost Share: $34,295 The Solar Foundation is administering the Solar Training Network, which connects solar workforce trainers, solar employers, and individuals interested in working in

  11. National Science Foundation/FCTO Memorandum of Understanding Enables

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

    Increased Renewable Hydrogen R&D | Department of Energy National Science Foundation/FCTO Memorandum of Understanding Enables Increased Renewable Hydrogen R&D National Science Foundation/FCTO Memorandum of Understanding Enables Increased Renewable Hydrogen R&D September 19, 2014 - 10:54am Addthis In support of a Memorandum of Understanding (MOU) between the Energy Department's Fuel Cell Technologies Office (FCTO) and the Directorate for Engineering at the National Science

  12. Tribal Renewable Energy Foundational Course: Assessing Energy Needs and

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

    Resources | Department of Energy Assessing Energy Needs and Resources Tribal Renewable Energy Foundational Course: Assessing Energy Needs and Resources Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on Assessing Energy Needs and Resources by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the

  13. Tribal Renewable Energy Foundational Course: Electricity Grid Basics |

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

    Department of Energy Electricity Grid Basics Tribal Renewable Energy Foundational Course: Electricity Grid Basics Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on electricity grid basics by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER)

  14. Tribal Renewable Energy Foundational Course: Geothermal | Department of

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

    Energy Geothermal Tribal Renewable Energy Foundational Course: Geothermal Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on geothermal renewable energy by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER) website.

  15. Tribal Renewable Energy Foundational Course: Hydroelectric | Department of

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

    Energy Hydroelectric Tribal Renewable Energy Foundational Course: Hydroelectric Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on hydroelectric renewable energy by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource (NTER) website. hydroelectric.swf

  16. Tribal Renewable Energy Foundational Course: Strategic Energy Planning |

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

    Department of Energy Strategic Energy Planning Tribal Renewable Energy Foundational Course: Strategic Energy Planning Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on Strategic Energy Planning by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide your feedback on the National Training & Education Resource

  17. 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 ...

  18. Ab initio calculations of light-ion fusion reactions

    SciTech Connect

    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.

  19. Ab initio study of small vacancy complexes in beryllium

    SciTech Connect

    Ganchenkova, M. G.

    2007-02-01

    The paper presents the results of ab initio calculations of formation energies of vacancy and small vacancy complexes in beryllium. Particular attention is paid to the justification of the relevant computation parameters and the evaluation of the total and vacancy formation energy convergence. The vacancy formation energy of {approx}0.8 eV is predicted. The formation of divacancies from individual vacancies is found to be energetically unfavorable irrespective of the divacancy orientation in the lattice.

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

    SciTech Connect

    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).

  1. High Performance Slab-on-Grade Foundation Insulation Retrofits

    SciTech Connect

    Goldberg, Louise F.; Mosiman, Garrett E.

    2015-09-01

    ?A more accurate assessment of SOG foundation insulation energy savings than traditionally possible is now feasible. This has been enabled by advances in whole building energy simulation with 3-dimensional foundation modelling integration at each time step together with an experimental measurement of the site energy savings of SOG foundation insulation. Ten SOG insulation strategies were evaluated on a test building to identify an optimum retrofit insulation strategy in a zone 6 climate (Minneapolis, MN). The optimum insulation strategy in terms of energy savings and cost effectiveness consisted of two components: (a) R-20 XPS insulation above grade, and, (b) R-20 insulation at grade (comprising an outer layer of R-10 insulation and an interior layer of R-12 poured polyurethane insulation) tapering to R-10 XPS insulation at half the below-grade wall height (the lower half of the stem wall was uninsulated). The optimum insulation strategy was applied to single and multi-family residential buildings in climate zone 4 - 7. The highest site energy savings of 5% was realized for a single family home in Duluth, MN, and the lowest savings of 1.4 % for a 4-unit townhouse in Richmond, VA. SOG foundation insulation retrofit simple paybacks ranged from 18 to 47 years. There are other benefits of SOG foundation insulation resulting from the increase in the slab surface temperatures. These include increased occupant thermal comfort, and a decrease in slab surface condensation particularly around the slab perimeter.

  2. High-Performance Slab-on-Grade Foundation Insulation Retrofits

    SciTech Connect

    Goldberg, Louise F.; Mosiman, Garrett E.

    2015-09-01

    A more accurate assessment of slab-on-grade foundation insulation energy savings than traditionally possible is now feasible. This has been enabled by advances in whole building energy simulation with 3-dimensional foundation modelling integration at each time step together with an experimental measurement of the site energy savings of SOG foundation insulation. Ten SOG insulation strategies were evaluated on a test building to identify an optimum retrofit insulation strategy in a zone 6 climate (Minneapolis, MN). The optimum insulation strategy in terms of energy savings and cost effectiveness consisted of two components: (a) R-20 XPS insulation above grade, and, (b) R-20 insulation at grade (comprising an outer layer of R-10 insulation and an interior layer of R-12 poured polyurethane insulation) tapering to R-10 XPS insulation at half the below-grade wall height (the lower half of the stem wall was uninsulated).

  3. Tribal Renewable Energy Foundational Course: Direct Use for Building Heat

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

    and Hot Water | Department of Energy Direct Use for Building Heat and Hot Water Tribal Renewable Energy Foundational Course: Direct Use for Building Heat and Hot Water Watch the U.S. Department of Energy Office of Indian Energy foundational course webinar on direct use for building heat and hot water by clicking on the .swf link below. You can also download the PowerPoint slides and a text version of the audio. See the full list of DOE Office of Indian Energy educational webinars and provide

  4. Ab-initio study of transition metal hydrides

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  6. Laying the Foundation for a Future of Connected Buildings

    Office of Energy Efficiency and Renewable Energy (EERE)

    A vision is emerging of a connected world in which building equipment and systems coordinate to efficiently meet owners’ and occupants’ needs, and where buildings regularly transact with other buildings in ways that benefit our entire energy system. DOE has released three reports that lay the foundation to enact that vision.

  7. Sandia National Laboratories: Research: Research Foundations: Computing and

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

    Information Science Research Foundations Bioscience Computing and Information Science Engineering Science Geoscience Materials Science Nanodevices and Microsystems Radiation Effects and High Energy Density Science Research Computing and Information Science Red Storm photo Our approach Vertically integrated, scalable supercomputing Goal Increase capability while reducing the space and power requirements of future computing systems by changing the nature of computing devices, computer

  8. Innovative Retrofit Insulation Strategies for Concrete Masonry Foundations

    SciTech Connect

    Huelman, P.; Goldberg, L.; Jacobson, R.

    2015-05-06

    This study was designed to test a new approach for foundation insulation retrofits, with the goal of demonstrating improved moisture control, improved occupant comfort, and reduced heat loss. Because conducting experimental research on existing below-grade assemblies is very difficult, most of the results are based on simulations. The retrofit approach consists of filling open concrete block cores with an insulating material and adding R-10 exterior insulation that extends 1 ft below grade. The core fill is designed to improve the R-value of the foundation wall and increase the interior wall surface temperature, but more importantly to block convection currents that could otherwise increase moisture loads on the foundation wall and interior space. The exterior insulation significantly reduces heat loss through the most exposed part of the foundation and further increases the interior wall surface temperature. This improves occupant comfort and decreases the risk of condensation. Such an insulation package avoids the full-depth excavation necessary for exterior insulation retrofits, reduces costs, and eliminates the moisture and indoor air quality risks associated with interior insulation retrofits. Retrofit costs for the proposed approach were estimated at roughly half those of a full-depth exterior insulation retrofit.

  9. Technology Solutions Case Study: Foundation Heat Exchanger, Oak Ridge, Tennessee

    SciTech Connect

    2014-03-01

    The foundation heat exchanger, developed by Oak Ridge National Laboratory, is a new concept for a cost-effective horizontal ground heat exchanger that can be connected to water-to-water or water-to-air heat pump systems for space conditioning as well as domestic water heating.

  10. Frost-protected shallow foundations. Phase 2. Final report

    SciTech Connect

    Crandell, J.H.; Lund, E.M.; Bruen, M.G.; Nowak, M.S.

    1994-06-01

    Frost-protected shallow foundations (FPSFs) offer a proven technology designed to substantially lower construction costs in colder climates, enhancing housing affordability for families in many parts of the United States. This document provides step-by-step procedures to assist building professionals in designing and laying a slab-on-grade FPSF.

  11. Three-cluster dynamics within an ab initio framework

    DOE PAGES [OSTI]

    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

  12. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect

    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.

  13. EFRC Collaborations: A Strong Foundation for Diverse Career Opportunities |

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

    Argonne National Laboratory EFRC Collaborations: A Strong Foundation for Diverse Career Opportunities November 21, 2016 2:30PM to 4:00PM Location Building 241, Room D172 Type Meeting Abstract: The Center for Electrochemical Energy Science (CEES) is delighted to host a panel discussion featuring alumnae from CEES and the JCESR Energy Storage Hub. The panelists are Dr. Susan Odom (University of Kentucky, a CEES/University of Illinois alumna), Dr. Danielle Proffit (Zinc Air Technology, a

  14. Synthetic nanotubes lay foundation for new technology: Artificial pores

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

    mimic key features of natural pores | Argonne National Laboratory Synthetic nanotubes lay foundation for new technology: Artificial pores mimic key features of natural pores By Tona Kunz * July 17, 2012 Tweet EmailPrint Scientists have overcome key design hurdles to expand the potential uses of nanopores and nanotubes. The creation of smart nanotubes with selective mass transport opens up a wider range of applications for water purification, chemical separation and fighting disease.

  15. Building a Bright Future. The Hydro Research Foundation's Fellowship Program

    SciTech Connect

    Vaughn, Brenna; Linke, Deborah M.

    2015-12-29

    The Hydro Fellowship Program (program) began as an experiment to discover whether the hydropower industry could find mechanisms to attract new entrants through conducting relevant research to benefit the industry. This nationwide, new-to-the-world program was started through funding from the Wind and Water Power Technologies Office of the Energy Efficiency and Renewable Energy (EERE) Office of the Department of Energy (DOE). Between 2010-2015, the Hydro Research Foundation (HRF) designed and implemented a program to conduct valuable research and attract new entrants to the hydro workforce. This historic grant has empowered and engaged industry members from 25 organizations by working with 91 students and advisors at 24 universities in 19 states. The work funded answered pressing research needs in the fields of civil, mechanical, environmental, and electrical engineering, as well as law, energy engineering and materials innovation. In terms of number of individuals touched through funding, 148 individuals were supported by this work through direct research, mentorship, oversight of the work, partnerships and the day-to-day program administration. Based on the program results, it is clear that the funding achieved the hoped-for outcomes and has the capacity to draw universities into the orbit of hydropower and continue the conversation about industry research and development needs. The Foundation has fostered unique partnerships at the host universities and has continued to thrive with the support of the universities, advisors, industry and the DOE. The Foundation has demonstrated industry support through mentorships, partnerships, underwriting the costs and articulating the universities’ support through in-kind cost sharing. The Foundation recommends that future work be continued to nurture these graduate level programs using the initial work and improvements in the successor program, the Research Awards Program, while stimulating engagement of academia at the

  16. Energy Efficient Crawlspace Foundation Retrofit: Mixed Humid Climate

    SciTech Connect

    Del Bianco, M.; Wiehagen, J.

    2013-01-01

    Residential quality management systems have most often been designed for new home construction. To address quality in existing homes in the form of Scopes of Work (SOW), the NAHB Research Center began with a new construction scope of work and applied it to an existing home project. This document is intended to outline the steps of translating a new home construction SOW to SOW for retrofit and addressed crawlspace foundations in a mixed-humid climate.

  17. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOEpatents

    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.

  18. Ab initio study of helium behavior in titanium tritides

    SciTech Connect

    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].

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

    SciTech Connect

    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 but 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

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

    DOE PAGES [OSTI]

    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

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

    DOEpatents

    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.

  2. U.S. Department of Energy and the Automotive X PRIZE Foundation...

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

    the Automotive X PRIZE Foundation to Promote Clean, Energy-Efficient Vehicles U.S. Department of Energy and the Automotive X PRIZE Foundation to Promote Clean, Energy-Efficient ...

  3. Cold Climate Foundation Retrofit Energy Savings: The Simulated Energy and Experimental Hygrothermal Performance of Cold Climate Foundation Wall Insulation Retrofit Measures -- Phase I, Energy Simulation

    SciTech Connect

    Goldberg, L. F.; Steigauf, B.

    2013-04-01

    A split simulation whole building energy/3-dimensional earth contact model (termed the BUFETS/EnergyPlus Model or BEM) capable of modeling the full range of foundation systems found in the target retrofit housing stock has been extensively tested. These foundation systems that include abovegrade foundation walls, diabatic floors or slabs as well as lookout or walkout walls, currently cannot be modeled within BEopt.

  4. Cold Climate Foundation Retrofit Energy Savings. The Simulated Energy and Experimental Hygrothermal Performance of Cold Climate Foundation Wall Insulation Retrofit Measures -- Phase I, Energy Simulation

    SciTech Connect

    Goldberg, Louise F.; Steigauf, Brianna

    2013-04-01

    A split simulation whole building energy / 3-dimensional earth contact model (termed the BUFETS/EnergyPlus Model or BEM) capable of modeling the full range of foundation systems found in the target retrofit housing stock has been extensively tested. These foundation systems that include abovegrade foundation walls, diabatic floors or slabs as well as lookout or walkout walls, currently cannot be modeled within BEopt.

  5. RELIABILITY BASED DESIGN OF FIXED FOUNDATION WIND TURBINES

    SciTech Connect

    Nichols, R.

    2013-10-14

    Recent analysis of offshore wind turbine foundations using both applicable API and IEC standards show that the total load demand from wind and waves is greatest in wave driven storms. Further, analysis of overturning moment loads (OTM) reveal that impact forces exerted by breaking waves are the largest contributor to OTM in big storms at wind speeds above the operating range of 25 m/s. Currently, no codes or standards for offshore wind power generators have been adopted by the Bureau of Ocean Energy Management Regulation and Enforcement (BOEMRE) for use on the Outer Continental Shelf (OCS). Current design methods based on allowable stress design (ASD) incorporate the uncertainty in the variation of loads transferred to the foundation and geotechnical capacity of the soil and rock to support the loads is incorporated into a factor of safety. Sources of uncertainty include spatial and temporal variation of engineering properties, reliability of property measurements applicability and sufficiency of sampling and testing methods, modeling errors, and variability of estimated load predictions. In ASD these sources of variability are generally given qualitative rather than quantitative consideration. The IEC 61400‐3 design standard for offshore wind turbines is based on ASD methods. Load and resistance factor design (LRFD) methods are being increasingly used in the design of structures. Uncertainties such as those listed above can be included quantitatively into the LRFD process. In LRFD load factors and resistance factors are statistically based. This type of analysis recognizes that there is always some probability of failure and enables the probability of failure to be quantified. This paper presents an integrated approach consisting of field observations and numerical simulation to establish the distribution of loads from breaking waves to support the LRFD of fixed offshore foundations.

  6. The Draugen platform and subsea structures, installation and foundation aspects

    SciTech Connect

    Alm, T.; Bye, A.; Sandvik, K.; Egeland, S.

    1995-12-01

    Installation data from the Draugen GBS and subsea structures have been processed and analyzed in order to verify the design assumptions with regards to soil reactions. These results have shown that penetration of concrete skirts and piles into the very hard clay layer, typically found at the Haltenbanken area is feasible. The resistances may be predicted with reasonable accuracy using conventional methods and average soil strength values as obtained by traditional soil testing. This paper reveals and comments the installation data both for the gravity platform and the piles for the different subsea structures and provides and updated basis for foundation design of similar structures in the area.

  7. Reliability Standards Owner

    Energy.gov [DOE]

    This position is located in the Organizational Delivery and Performance organization of the Internal Operations Management Office (IOM), Transmission System Operations (TO), Transmission Services ...

  8. Accurate ab initio vibrational energies of methyl chloride

    SciTech Connect

    Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

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

    DOE PAGES [OSTI]

    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

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

    SciTech Connect

    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.

  11. Virtue vs utility: Alternative foundations for computer ethics

    SciTech Connect

    Artz, J.M.

    1994-12-31

    Ethical decisions within the field of computers and information systems are made at two levels by two distinctly different groups of people. At the level of general principles, ethical issues are debated by academics and industry representatives in an attempt to decide what is proper behavior on issues such as hacking, privacy, and copying software. At another level, that of particular situations, individuals make ethical decisions regarding what is good and proper for them in their particular situation. They may use the general rules provided by the experts or they may decide that these rules do not apply in their particular situation. Currently, the literature on computer ethics provides some opinions regarding the general rules, and some guidance for developing further general rules. What is missing is guidance for individuals making ethical decisions in particular situations. For the past two hundred years, ethics has been dominated by conduct based ethical theories such as utilitarianism which attempt to describe how people must be behave in order to be moral individuals. Recently, weaknesses in conduct based approaches such as utilitarianism have led moral philosophers to reexamine character based ethical theories such as virtue ethics which dates back to the Greek philosophers Plato and Aristotle. This paper will compare utilitarianism and virtue ethics with respect to the foundations they provide for computer ethics. It will be argued that the very nature of computer ethics and the need to provide guidance to individuals making particular moral decisions points to the ethics of virtue as a superior philosophical foundation for computer ethics. The paper will conclude with the implications of this position for researchers, teachers and writers within the field of computer ethics.

  12. The interactional foundations of MaxEnt: Open questions

    SciTech Connect

    Harré, Michael S.

    2014-12-05

    One of the simplest and potentially most useful techniques to be developed in the 20{sup th} century, a century noted for an ever more mathematically sophisticated formulation of the sciences, is that of maximising the entropy of a system in order to generate a descriptive, stochastic model of that system in closed form, often abbreviated to MaxEnt. The extension of MaxEnt to systems beyond the physics from which it originated is hampered by the fact that the microscopic physical interactions that are not justified or justifiable within the MaxEnt framework need to be falsifiably evaluated in each new field of application. It is not obvious that such justification exists for many systems in which the interactions are not directly based on physics. For example what is the justification for the use of MaxEnt in biology, climate modelling or economics? Is it simply a useful heuristic or is there some deeper connection with the foundations of some systems? Without further critical examination of the microscopic foundations that give rise to the success of the MaxEnt principle it is difficult to motivate the use of such techniques in other fields except through theoretically an practically unsatisfying analogical arguments. This article briefly presents the basis of MaxEnt principles as originally introduced in statistical mechanics in the Jaynes form, the Tsallis form and the Rényi form. Several different applications are introduced including that of ecological diversity where maximising the different diversity measures is equivalent to maximising different entropic functionals.

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

    U.S. Department of Energy (DOE) - all 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. ...

  14. 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 ...

  15. 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 ...

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

    Energy.gov [DOE] (indexed site)

    More Documents & Publications Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57 Ex parte communication Memorandum Ex Parte Communications, Docket Number EERE-2008-BT-STD-0005, RIN ...

  17. 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

  18. Environmental Science and Research Foundation, Inc. annual technical report: Calendar year 1997

    SciTech Connect

    Reynolds, R.D.; Warren, R.W.

    1998-05-01

    This Annual Technical Report describes work conducted for the Department of Energy, Idaho Operations Office (DOE-ID), by the Environmental Science and Research Foundation (Foundation). The Foundation`s mission to DOE-ID provides support in several key areas. The Foundation conducts an environmental monitoring and surveillance program over an area covering much of the upper Snake River Plain, and provides environmental education and support services related to Idaho National Engineering and Environmental Laboratory (INEEL) natural resource issues. Also, the Foundation, with its University Affiliates, conducts ecological and radioecological research on the Idaho National Environmental Research Park. This research benefits major DOE-ID programs including Waste Management, Environmental Restoration, Spent Nuclear Fuels, and Land Management Issues. Summaries are included of the individual research projects.

  19. Environmental Science and Research Foundation annual technical report: Calendar year 1996

    SciTech Connect

    Morris, R.C.; Blew, R.D.

    1997-07-01

    This Annual Technical Report describes work conducted for the Department of Energy, Idaho Operations Office (DOE-ID), by the Environmental Science and Research Foundation (Foundation). The Foundation`s mission to DOE-ID provides support in several key areas. The authors conduct an environmental monitoring and surveillance program over an area covering much of the upper Snake River Plain, and provide environmental education and support services related to Idaho National Engineering and Environmental Laboratory (INEEL) natural resource issues. Also, the Foundation, with its University Affiliates, conducts ecological and radioecological research in the Idaho National Environmental Research Park. This research benefits major DOE-ID programs including Waste Management, Environmental Restoration, Spent Nuclear Fuels, and Land Management Issues. The major accomplishments of the Foundation and its University Affiliates during the calendar year 1996 are discussed.

  20. Proceedings of the eighth annual institute of the Eastern Mineral Law Foundation

    SciTech Connect

    Fox, C.A.; McGinley, P.C.

    1987-01-01

    This book contains 20 chapters. Some of the chapter titles are: The Impact of the 1986 Tax Reform Act on the Energy Industry; Drafting Excuse Provisions in Coal Supply Contracts; The Developing Concept of Successorship in the Coal Industry; Allocating Environmental Liabilities; Liabilities of the Non-Operating Oil and Gas Owner; and Emerging Issues in Oil and Gas Bankruptcies.

  1. H2 and You: The Hydrogen Education Foundation's Outreach Program (Presentation)

    Energy.gov [DOE]

    The Hydrogen Education Foundation’s Public Outreach Program Summary Presentation, January 2008. The Foundation aims to build awareness and understanding for Hydrogen.

  2. HVAC component data modeling using industry foundation classes

    SciTech Connect

    Bazjanac, Vladimir; Forester, James; Haves, Philip; Sucic, Darko; Xu, Peng

    2002-07-01

    The Industry Foundation Classes (IFC) object data model of buildings is being developed by the International Alliance for Interoperability (IAI). The aim is to support data sharing and exchange in the building and construction industry across the life-cycle of a building. This paper describes a number of aspects of a major extension of the HVAC part of the IFC data model. First is the introduction of a more generic approach for handling HVAC components. This includes type information, which corresponds to catalog data, occurrence information, which defines item-specific attributes such as location and connectivity, and performance history information, which documents the actual performance of the component instance over time. Other IFC model enhancements include an extension of the connectivity model used to specify how components forming a system can be traversed and the introduction of time-based data streams. This paper includes examples of models of particular types of HVAC components, such as boilers and actuators, with all attributes included in the definitions. The paper concludes by describing the on-going process of model testing, implementation and integration into the complete IFC model and how the model can be used by software developers to support interoperability between HVAC-oriented design and analysis tools.

  3. Foundational development of an advanced nuclear reactor integrated safety code.

    SciTech Connect

    Clarno, Kevin; Lorber, Alfred Abraham; Pryor, Richard J.; Spotz, William F.; Schmidt, Rodney Cannon; Belcourt, Kenneth; Hooper, Russell Warren; Humphries, Larry LaRon

    2010-02-01

    This report describes the activities and results of a Sandia LDRD project whose objective was to develop and demonstrate foundational aspects of a next-generation nuclear reactor safety code that leverages advanced computational technology. The project scope was directed towards the systems-level modeling and simulation of an advanced, sodium cooled fast reactor, but the approach developed has a more general applicability. The major accomplishments of the LDRD are centered around the following two activities. (1) The development and testing of LIME, a Lightweight Integrating Multi-physics Environment for coupling codes that is designed to enable both 'legacy' and 'new' physics codes to be combined and strongly coupled using advanced nonlinear solution methods. (2) The development and initial demonstration of BRISC, a prototype next-generation nuclear reactor integrated safety code. BRISC leverages LIME to tightly couple the physics models in several different codes (written in a variety of languages) into one integrated package for simulating accident scenarios in a liquid sodium cooled 'burner' nuclear reactor. Other activities and accomplishments of the LDRD include (a) further development, application and demonstration of the 'non-linear elimination' strategy to enable physics codes that do not provide residuals to be incorporated into LIME, (b) significant extensions of the RIO CFD code capabilities, (c) complex 3D solid modeling and meshing of major fast reactor components and regions, and (d) an approach for multi-physics coupling across non-conformal mesh interfaces.

  4. Integrated Nuclear-Renewable Energy Systems: Foundational Workshop Report

    SciTech Connect

    Shannon Bragg-Sitton; Richard Boardman; John Collins; Mark Ruth; Owen Zinaman; Charles Forsberg

    2014-08-01

    The U.S. Department of Energy (DOE) recognizes the need to transform the energy infrastructure of the U.S. and elsewhere to systems that can drastically reduce environmental impacts in an efficient and economically viable manner while utilizing both hydrocarbon resources and clean energy generation sources. Thus, DOE is supporting research and development that could lead to more efficient utilization of clean energy generation sources, including renewable and nuclear options. A concept being advanced by the DOE Offices of Nuclear Energy (NE) and Energy Efficiency and Renewable Energy (EERE) is tighter coupling of nuclear and renewable energy sources in a manner that produces new energy currency for the combined electricity grid, industrial manufacturing, and the transportation energy sectors. This integration concept has been referred to as a “hybrid system” that is capable of providing the right type of energy, at the right time, in the right place. At the direction of DOE-NE and DOE-EERE leadership, project leads at Idaho National Laboratory (INL), National Renewable Energy Laboratory (NREL) and Massachusetts Institute of Technology (MIT) have identified and engaged stakeholders in discussing integrated energy systems that would optimize renewable and nuclear energy integration on a region-by-region basis. Subsequent work will entail conduct of technical, economic, environmental and socio-political evaluations of the leading integrated system options based on a set of criteria established with stakeholder input. The Foundational Workshop for Integrated Nuclear – Renewable Energy Systems was organized around the following objectives: 1. Identify and refine priority region-specific opportunities for integrated nuclear-renewable energy systems in the U.S.; 2. Select Figures of Merit (FOM) to rank and prioritize candidate systems; 3. Discuss enabling technology development needs; 4. Identify analysis requirements, capabilities and gaps to estimate FOM for

  5. Technology Solutions Case Study: Innovative Retrofit Foundation Insulation Strategies, Minneapolis, Minnesota

    SciTech Connect

    2015-07-01

    Basements in climates 6 & 7 can account for a fraction of a home's total heat loss when fully conditioned. These foundations are a source of moisture, with convection in open block cavities redistributing water from the wall base, usually when heating. Even when block cavities are capped, the cold foundation concrete can act as a moisture source for wood rim joist components that are in contact with the wall. As below-grade basements are increasingly retrofitted for habitable space, cold foundation walls pose increased challenges for moisture durability, energy use, and occupant comfort. To address this challenge, the NorthernSTAR Building America Partnership evaluated a retrofit insulation strategy for foundations that is designed for use with open-core concrete block foundation walls. The three main goals were to improve moisture control, improve occupant comfort, and reduce heat loss.

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

    DOE PAGES [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.

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

    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. 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

  9. 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

  10. Numerical Modeling of the Lake Mary Road Bridge for Foundation Reuse Assessment

    SciTech Connect

    Sitek, M. A.; Bojanowski, C.; Lottes, S. A.

    2015-04-01

    This project uses numerical techniques to assess the structural integrity and capacity of the bridge foundations and, as a result, reduces the risk associated with reusing the same foundation for a new superstructure. Nondestructive test methods of different types were used in combination with the numerical modeling and analysis. The onsite tests included visual inspection, tomography, ground penetrating radar, drilling boreholes and coreholes, and the laboratory tests on recovered samples. The results were utilized to identify the current geometry of the structure with foundation, including the hidden geometry of the abutments and piers, and soil and foundation material properties. This data was used to build the numerical models and run computational analyses on a high performance computer cluster to assess the structural integrity of the bridge and foundations including the suitability of the foundation for reuse with a new superstructure and traffic that will increase the load on the foundations. Computational analysis is more cost-effective and gives an advantage of getting more detailed knowledge about the structural response. It also enables to go beyond non-destructive testing and find the failure conditions without destroying the structure under consideration.

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

    SciTech Connect

    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.

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

    DOEpatents

    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. 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 ...

  14. Commemoration of the 60th Annniversary of The Atomic Bomb Casualty Commission/Radiation Effects Research Foundation

    Energy.gov [DOE]

    Commemoration of the 60th Annniversary of The Atomic Bomb Casualty Commission/Radiation Effects Research Foundation (ABCC/RERF)

  15. Third Radiation Effects Research Foundation Board of Councilors Meeting Held in Hiroshima

    Office of Energy Efficiency and Renewable Energy (EERE)

    The third Board of Councilors (BOC) meeting was held on June 18-19 at the Hiroshima Radiation Effects Research Foundation (RERF), a bi-national U.S.-Japan research organization.

  16. Technology Solutions Case Study: Excavationless: Exterior-Side Foundation Insulation for Existing Homes

    SciTech Connect

    2014-09-01

    Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. This project describes an innovative, minimally invasive foundation insulation upgrade technique on an existing home that uses hydrovac excavation technology combined with a liquid insulating foam. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

  17. Technology Solutions Case Study: Interior Foundation Insulation Upgrade-Minneapolis Residence

    SciTech Connect

    2013-10-01

    This interior foundation project employed several techniques to improve performance and mitigate moisture issues: dimple mat; spray polyurethane foam insulation; moisture and thermal management systems for the floor; and paperless gypsum board and steel framing.

  18. FIA-16-0024- In the Matter of the American Civil Liberties Union Foundation

    Office of Energy Efficiency and Renewable Energy (EERE)

    On April 1, 2016, OHA issued a decision denying an appeal from a FOIA determination issued by the Office of Information Resources (OIR). In the Appeal, the American Civil Liberties Foundation ...

  19. Building America Special Research ProjectHigh-R Foundations Case Study Analysis

    SciTech Connect

    Jonathan Smegal /John Straube

    2010-08-20

    This report considers a number of promising foundation and basement insulation strategies that can meet the requirement for better thermal control in colder climates while enhancing moisture control, health, and comfort.

  20. FIA-14-0050- In the Matter of Southeastern Legal Foundation

    Office of Energy Efficiency and Renewable Energy (EERE)

    On October 6, 2014, the Department of Energy’s (DOE) Office of Hearings and Appeals (OHA) denied a Freedom of Information Act Appeal (FOIA) filed by Southeastern Legal Foundation (Appellant) of a...

  1. DOE and The Appraisal Foundation Announce New Partnership to Focus on

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

    Energy Performance and Building Appraisals | Department of Energy The Appraisal Foundation Announce New Partnership to Focus on Energy Performance and Building Appraisals DOE and The Appraisal Foundation Announce New Partnership to Focus on Energy Performance and Building Appraisals June 13, 2011 - 12:00am Addthis WASHINGTON, DC - As part of the Obama Administration's efforts to improve commercial building efficiency 20 percent by 2020, U.S. Energy Secretary Steven Chu today announced a

  2. Improving Design Methods for Fixed-Foundation Offshore Wind Energy Systems

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

    | Department of Energy Improving Design Methods for Fixed-Foundation Offshore Wind Energy Systems Improving Design Methods for Fixed-Foundation Offshore Wind Energy Systems October 1, 2013 - 3:10pm Addthis Pressure profile of a wave moving through an offshore structure. Courtesy of MMI Engineering Pressure profile of a wave moving through an offshore structure. Courtesy of MMI Engineering This is an excerpt from the Third Quarter 2013 edition of the Wind Program R&D Newsletter. The

  3. Brothers Harris and Sable provide spark and foundation for physicist's work

    Office of Scientific and Technical Information (OSTI)

    | OSTI, US Dept of Energy Office of Scientific and Technical Information Brothers Harris and Sable provide spark and foundation for physicist's work Back to the OSTI News Listing for 2005 Brother Harris provided the spark and Brother Sable provided the foundation for Tony Mezzacappa's early interest in physics. "I credit my getting involved in physics to a high school physics teacher, Brother Harris of Monsignor Farrell High School on Staten Island," says Dr. Mezzacappa, Corporate

  4. H2 and You: The Hydrogen Education Foundation's Outreach Program (Presentation)

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

    Education Foundation's Public Outreach Program Summary January 2008 Organization * Led initially by Hydrogen Education Foundation staff - Who is the HEF? The charitable, 501(C)3, education-focused arm of the National Hydrogen Association * Guided now by our Steering Committee -- communications professionals from sponsoring companies * Developed with and supported by a professional marketing firm, Zocalo Group, selected because of its record of success with Word of Mouth marketing - Thank you

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

    DOE PAGES [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 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

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    DOE PAGES [OSTI]

    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

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

    SciTech Connect

    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.

  11. Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion

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

    to Astrophysics | Argonne Leadership Computing Facility Ab Initio Modeling of the Dynamical Stability of HED Plasmas: From Fusion to Astrophysics PI Name: Frederico Fiuza PI Email: fiuza@slac.stanford.edu Institution: SLAC National Accelerator Laboratory Allocation Program: ALCC Allocation Hours at ALCF: 60 Million Year: 2016 Research Domain: Physics Fusion energy is regarded as a possible long--term energy solution for humanity, capable of providing the energy resources to drive economic

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  16. Measurement of Exterior Foundation Insulation to Assess Durability in Energy-Saving Performance

    SciTech Connect

    Kehrer, Manfred; Christian, Jeff

    2012-04-01

    The foundation of a house is a sometimes ignored component of the building because of its low visibility. It is increasingly evident, however, that attention to good foundation design and construction significantly benefits the homeowner and the builder by mitigating future problems. Good foundation design and construction practice involves not only insulating to save energy but also providing effective structural design as well as moisture, termite, and radon control techniques as appropriate. Energy efficiency in housing is augmented by use of exterior slab and basement insulation, but high moisture content in the insulation material has led to concerns about its durability. The activity under this task was to extract six different exterior insulation systems that were characterized at installation and have been in the ground for 9 months to 15 years. R-value and moisture content were measured and inspections conducted for evidence of termite intrusion or deterioration. Based on the results, the durability of the various systems has been documented and assessments made of which systems appear to be best practice. Heat flux and temperature measurement data had been archived for some of the exterior insulation tests, thereby providing a unique opportunity to assess energy-saving performance and durability over the long term. The results show that the durability of foundation insulation systems depends on insulation type as well as on foundation type and local boundary conditions, the latter of which may have a marked influence on the durability of energy-saving performance.

  17. 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 ...

  18. TO: FILE MEMORANDUM SUBJECT: ALTERNATE OWNER(S)

    Office of Legacy Management (LM)

    ...---... - ---- Control 0 dEI?t&l managed operations G Health Physics Protection G Little or None G AECt?ED responsible for C AECi'%3 responsibility ...

  19. U.S. Department of Energy and the Automotive X PRIZE Foundation to Promote

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

    Clean, Energy-Efficient Vehicles | Department of Energy the Automotive X PRIZE Foundation to Promote Clean, Energy-Efficient Vehicles U.S. Department of Energy and the Automotive X PRIZE Foundation to Promote Clean, Energy-Efficient Vehicles March 20, 2008 - 10:52am Addthis DOE to invest $3.5 million in public outreach effort NEW YORK, NY - In an effort to engage students and the public on the significance of increasing the use of more clean, cutting-edge and energy-efficient vehicles to

  20. Owners of nuclear power plants

    SciTech Connect

    Wood, R.S.

    1991-07-01

    This report indicates percentage ownership of commercial nuclear power plants by utility companies. The report includes all plants operating, under construction, docketed for NRC safety and environmental reviews, or under NRC antitrust review, but does not include those plants announced but not yet under review or those plants formally cancelled. Part 1 of the report lists plants alphabetically with their associated applicants or licensees and percentage ownership. Part 2 lists applicants or licensees alphabetically with their associated plants and percentage ownership. Part 1 also indicates which plants have received operating licenses (OLS).

  1. Owners of nuclear power plants

    SciTech Connect

    Not Available

    1982-11-01

    The list indicates percentage ownership of commercial nuclear power plants by utility companies as of September 1, 1982. The list includes all plants licensed to operate, under construction, docketed for NRC safety and environmental reviews, or under NRC antitrust review. Part I lists plants alphabetically with their associated applicants and percentage ownership. Part II lists applicants alphabetically with their associated plants and percentage ownership. Part I also indicates which plants have received operating licenses.

  2. The Algae Foundation Announces New DOE Funded Education Initiative to Enhance Algae Workforce Development

    Energy.gov [DOE]

    The Algae Foundation, a non-profit organization committed to expanding the algae industry through research, education, and outreach, announced plans at the 2015 Algae Biomass Organization Summit to develop an innovative formal degree program. The Department of Energy funded initiative seeks to strengthen workforce capabilities for commercial-scale algae production by developing a degree in algal cultivation technologies.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  10. Foundation Capital

    Energy.gov [DOE] (indexed site)

    Summary assessment Advantage too small Technology Novel electric motor design Problem Hybrids need high efficiency, compact electric motors Market size 2009 TBD Market size 2013 ...

  11. 4He+n+n continuum within an ab initio framework

    DOE PAGES [OSTI]

    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

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

    SciTech Connect

    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. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    DOE Data Explorer

    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.

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

    SciTech Connect

    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.

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

    DOE PAGES [OSTI]

    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

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

    SciTech Connect

    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.

  17. Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

    DOE PAGES [OSTI]

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

    2015-01-31

    In this paper, an ab initio molecular dynamics method is employed to study low energy recoil events in zirconate pyrochlores (A2Zr2O7, A = La, Nd and Sm). It shows that both cations and anions in Nd2Zr2O7 and Sm2Zr2O7 are generally more likely to be displaced than those in La2Zr2O7. The damage end states mainly consist of Frenkel pair defects, and the Frenkel pair formation energies in Nd2Zr2O7 and Sm2Zr2O7 are lower than those in La2Zr2O7. These results suggest that the order–disorder structural transition more easily occurs in Nd2Zr2O7 and Sm2Zr2O7 resulting in a defect-fluorite structure, which agrees well with experimentalmore » observations. Our calculations indicate that oxygen migration from 48f and 8b to 8a sites is dominant under low energy irradiation. A number of new defects, including four types of cation Frenkel pairs and six types of anion Frenkel pairs, are revealed by ab initio molecular dynamics simulations. The present findings may help to advance the fundamental understanding of the irradiation response behavior of zirconate pyrochlores.« less

  18. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    SciTech Connect

    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”.

  19. 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

    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)

  20. Foundation heat exchangers for residential ground source heat pump systems Numerical modeling and experimental validation

    SciTech Connect

    Xing, Lu; Cullin, James; Spitler, Jeffery; Im, Piljae; Fisher, Daniel

    2011-01-01

    A new type of ground heat exchanger that utilizes the excavation often made for basements or foundations has been proposed as an alternative to conventional ground heat exchangers. This article describes a numerical model that can be used to size these foundation heat exchanger (FHX) systems. The numerical model is a two-dimensional finite-volume model that considers a wide variety of factors, such as soil freezing and evapotranspiration. The FHX numerical model is validated with one year of experimental data collected at an experimental house located near Oak Ridge, Tennessee. The model shows good agreement with the experimental data-heat pump entering fluid temperatures typically within 1 C (1.8 F) - with minor discrepancies due to approximations, such as constant moisture content throughout the year, uniform evapotranspiration over the seasons, and lack of ground shading in the model.

  1. On the Minimal Length Uncertainty Relation and the Foundations of String Theory

    DOE PAGES [OSTI]

    Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; Takeuchi, Tatsu

    2011-01-01

    We review our work on the minimal length uncertainty relation as suggested by perturbative string theory. We discuss simple phenomenological implications of the minimal length uncertainty relation and then argue that the combination of the principles of quantum theory and general relativity allow for a dynamical energy-momentum space. We discuss the implication of this for the problem of vacuum energy and the foundations of nonperturbative string theory.

  2. Building America Case Study: Cold Climate Foundation Wall Hygrothermal Research Facility, Cloquet, Minnesota (Fact Sheet)

    SciTech Connect

    NorthernSTAR

    2014-09-01

    This report focuses on the progress made to date and the technical details of the experiment. An overview of the experimental data being collected with some interesting highlights noted thus far is also provided. A full analysis of the experimental data and the drawing of conclusions with regard to the thermal and hygrothermal performance of the retrofit foundation insulation systems tested will only be possible after a full year of data has been collected in 2014.

  3. Plug-in Electric Vehicle Infrastructure: A Foundation for Electrified Transportation: Preprint

    Alternative Fuels and Advanced Vehicles Data Center

    951 April 2010 Plug-in Electric Vehicle Infrastructure: A Foundation for Electrified Transportation Preprint T. Markel To be presented at the MIT Energy Initiative Transportation Electrification Symposium Cambridge, Massachusetts April 8, 2010 NOTICE The submitted manuscript has been offered by an employee of the Alliance for Sustainable Energy, LLC (ASE), a contractor of the US Government under Contract No. DE-AC36-08-GO28308. Accordingly, the US Government and ASE retain a nonexclusive

  4. Technology Solutions Case Study: Cold Climate Foundation Wall Hygrothermal Research Facility, Cloquet, Minnesota

    SciTech Connect

    2014-09-01

    This case study describes the University of Minnesota’s Cloquet Residential Research Facility (CRRF) in northern Minnesota, which features more than 2,500 ft2 of below-grade space for building systems foundation hygrothermal research. Here, the NorthernSTAR Building America Partnership team researches ways to improve the energy efficiency of the building envelope, including wall assemblies, basements, roofs, insulation, and air leakage.

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

    SciTech Connect

    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. Improved parametric fits for the HeH[sub 2] ab initio energy surface

    SciTech Connect

    Muchnick, P.

    1992-01-01

    A brief history of the development of ab initio calculations for the HeH[sub 2] quasi-molecule energy surface, and the parametric fits to these ab initio calculations, is presented. The concept of physical reasonableness' of the parametric fit is discussed. Several new improved parametric fits for the energy surface, meeting these requirements, are then proposed. One fit extends the Russek-Garcia parametric fit for the deep repulsion region to include r-dependent parameters, resulting in a more physically reasonable fit with smaller average error. This improved surface fit is applied to quasi-elastic collisions of He on H[sub 2] in the impulse approximation. Previous classical calculations of the scaled inelastic vibrorotational excitation energy distributions are improved with this more accurate parametric fit of the energy surface and with the incorporation of quantum effects in vibrational excitation. It is shown that Sigmund's approach in developing his scaling law is incomplete in the contribution of the three-body interactions to vibrational excitation of the H[sub 2] molecule is concerned. The Sigmund theory is extended to take into account for r-dependency of three-body interactions. A parametric fit for the entire energy surface from essentially 0 [le]R[le][infinity] and 1.2[le]r[le]1.6 a.u., where R is the intermolecular spacing and r is the hydrogen bonding length, is also presented. This fit is physically reasonable in all asymptotic limits. This first, full surface parametric fit is based primarily upon a composite of ab initio studies by Russek and Garcia and Meyer, Hariharan and Kutzelnigg. Parametric fits for the H[sub 2](1s[sigma][sub g])[sup 2], H[sub 2][sup +](1s[sigma][sub g]), H[sub 2][sup +](2p[sigma][sub u]) and (LiH[sub 2])[sup +] energy surfaces are also presented. The new parametric fits for H[sub 2], H[sub 2][sup +](1s[sigma][sub g]) are shown to be improvements over the well-known Morse potentials for these surfaces.

  7. Evaluation of Dynamic Behavior of Pile Foundations for Interim Storage Facilities Through Geotechnical Centrifuge Tests

    SciTech Connect

    Shizuo Tsurumaki; Hiroyuki Watanabe; Akira Tateishi; Kenichi Horikoshi; Shunichi Suzuki

    2002-07-01

    In Japan, there is a possibility that interim storage facilities for recycled nuclear fuel resources may be constructed on quaternary layers, rather than on hard rock. In such a case, the storage facilities need to be supported by pile foundations or spread foundations to meet the required safety level. The authors have conducted a series of experimental studies on the dynamic behavior of storage facilities supported by pile foundations. A centrifuge modeling technique was used to satisfy the required similitude between the reduced size model and the prototype. The centrifuge allows a high confining stress level equivalent to prototype deep soils to be generated (which is considered necessary for examining complex pile-soil interactions) as the soil strength and the deformation are highly dependent on the confining stress. The soil conditions were set at as experimental variables, and the results are compared. Since 2000, the Nuclear Power Engineering Corporation (NUPEC) has been conducting these research tests under the auspices on the Ministry of Economy, Trade and Industry of Japan. (authors)

  8. Transport properties of AB stacked (Bernal) bilayer graphene on and without substrate within 2- and 4-band approximations

    SciTech Connect

    Gusynin, V. P. Sharapov, S. G.; Reshetnyak, A. A.

    2015-10-27

    We present the results of the calculations of longitudinal and Hall conductivities of AB-stacked bilayer graphene as a function of frequency, finite chemical potential, temperature both with and without magnetic fields on a base of 2- and 4-band effective models. The limited cases of the conductivities for direct current are derived. The relations being important for optoelectronic among Hall conductivities and Faraday, Kerr angles in the AB-bilayers samples in the electric and magnetic fields when the radiation passes across bilayer sheets on different kinds a substrate are obtained.

  9. Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

    SciTech Connect

    Klevets, Ivan; Bryk, Taras

    2014-12-07

    Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed.

  10. Ab initio study of pressure induced structural and electronic properties in TmPo

    SciTech Connect

    Makode, Chandrabhan Pataiya, Jagdish; Sanyal, Sankar P.; Panwar, Y. S.; Aynyas, Mahendra

    2015-06-24

    We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

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

    DOE PAGES [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 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

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

    SciTech Connect

    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.

  13. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    DOE PAGES [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-samplemore » classification accuracy achieved by our feature pair with those reported previously.« less

  14. Communication: GAIMS—generalized ab initio multiple spawning for both internal conversion and intersystem crossing processes

    DOE PAGES [OSTI]

    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

  15. Classification of octet AB-type binary compounds using dynamical charges: A materials informatics perspective

    SciTech Connect

    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.

  16. Ab initio determination of the instability growth rate of warm dense beryllium-deuterium interface

    SciTech Connect

    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.

  17. Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum

    SciTech Connect

    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.

  18. Results and code predictions for ABCOVE aerosol code validation - Test AB5

    SciTech Connect

    Hilliard, R K; McCormack, J D; Postma, A K

    1983-11-01

    A program for aerosol behavior code validation and evaluation (ABCOVE) has been developed in accordance with the LMFBR Safety Program Plan. The ABCOVE program is a cooperative effort between the USDOE, the USNRC, and their contractor organizations currently involved in aerosol code development, testing or application. The first large-scale test in the ABCOVE program, AB5, was performed in the 850-m{sup 3} CSTF vessel using a sodium spray as the aerosol source. Seven organizations made pretest predictions of aerosol behavior using seven different computer codes (HAA-3, HAA-4, HAARM-3, QUICK, MSPEC, MAEROS and CONTAIN). Three of the codes were used by more than one user so that the effect of user input could be assessed, as well as the codes themselves. Detailed test results are presented and compared with the code predictions for eight key parameters.

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

    SciTech Connect

    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.

  20. Experimental and ab initio study of the photofragmentation of DNA and RNA sugars

    SciTech Connect

    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.

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

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  3. Ab Initio Studies of Coke Formation on Ni Catalysts During Methane Reforming

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  5. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

    SciTech Connect

    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.

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

    DOE PAGES [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,more » electron and ion irradiations.« less

  7. Ab initio calculations on magnetism induced by composite defects in magnesium oxide

    SciTech Connect

    Zhang, Yao-Fang; Feng, Min; Shao, Bin; Lu, Yuan; Zuo, Xu; Liu, Hong

    2014-05-07

    The local magnetic state induced by the composite defects, composed of an oxygen vacancy and a nitrogen substituting oxygen, in magnesium oxide has been studied by using ab initio calculation based on density functional theory. The calculated results show that local magnetic moment can be induced by the composite defects around the oxygen vacancy, when the exchange split of the oxygen vacancy is enhanced either by the hybridization between the N-p and nearest neighbor O-p orbitals or by applying on-site Coulomb repulsion (U) and exchange interaction (J). We show that the magnetic state induced by the composite defect is energetically more stable than the non-magnetic state. In addition, we show that the U and J applied on the p-orbitals of N and O atoms may significantly impact the calculated magnetic state of the composite defect, resulting in magnetic state for a configuration that is non-magnetic by generalized gradient approximation.

  8. AB INITIO Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion

    SciTech Connect

    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.

  9. Electronic states of lithium passivated germanium nanowires: An ab-initio study

    SciTech Connect

    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.

  10. Self-oscillating AB diblock copolymer developed by post modification strategy

    SciTech Connect

    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.

  11. Emergent properties of nuclei from ab initio coupled-cluster calculations

    DOE PAGES [OSTI]

    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

  12. Crystallization and preliminary X-ray analysis of AbsC, a novel regulator of antibiotic production in Streptomyces coelicolor

    SciTech Connect

    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.

  13. Condition Assessment Survey (CAS) Program. Deficiency standards and inspections methods manual: Volume 1, 0.01 Foundations and footings

    SciTech Connect

    Not Available

    1993-05-01

    General information is presented for asset determinant factor/CAS repair codes/CAS cost factors; guide sheet tool & material listing; testing methods; inspection frequency; standard system design life tables; system work breakdown structure; and general system/material data. Deficiency standards and inspection methods are given for footings - spread/strip/grade beams; foundation walls; foundation dampproofing/waterproofing; excavation/backfill/ and piles & caissons.

  14. The Apache Software Foundation Announces Apache® TinkerPop(tm) as a

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

    Top-Level Project Apache® TinkerPop(tm) The Apache Software Foundation Announces Apache® TinkerPop(tm) as a Top-Level Project Apache TinkerPop is a graph computing framework that provides developers with the tools required to build modern graph applications in any application domain and at any scale. May 23, 2016 Apache tinkerpop logo Apache TinkerPop is a graph computing framework that provides developers with the tools required to build modern graph applications in any application domain

  15. Engineering theory of slide processes in the design of earth dams on a soft ground foundation

    SciTech Connect

    Krasil'nikov, N.A.

    1987-11-01

    This paper discusses the slope stability and landslide propensity of several hydroelectric plant earth dams throughout the Soviet Union from the standpoint of slide theory and compares the research of several Soviet institutions into this problem with existing standards and recommendations on dam stability and reliability. The comparisons are made for earth dams having a soft ground foundation under static loading conditions. Applicable properties are discussed for a wide range of soils and rocks including clays, loams, sands, alluvials, and soft and hard gravels. Seismic effects are not discussed.

  16. Advanced Offshore Wind Turbine/Foundation Concept for the Great Lakes

    SciTech Connect

    Afjeh, Abdollah A.; Windpower, Nautica; Marrone, Joseph; Wagner, Thomas

    2013-08-29

    This project investigated a conceptual 2-bladed rotor wind turbine design and assessed its feasibility for installation in the Great Lakes. The levelized cost of energy was used for this purpose. A location in Lake Erie near the coast of Cleveland, Ohio was selected as the application site. The loading environment was defined using wind and wave data collected at a weather station in Lake Erie near Cleveland. In addition, the probability distributions of the annual significant wave height and wind speed were determined. A model of the dependence of the above two quantities was also developed and used in the study of wind turbine system loads. Loads from ice floes and ridges were also included.The NREL 5 MW 3-bladed rotor wind turbine concept was used as the baseline design. The proposed turbine design employs variable pitch blade control with tip-brakes and a teeter mechanism. The rotor diameter, rated power and the tower dimensions were selected to closely match those of the NREL 5 MW wind turbine.A semi-floating gravity base foundation was designed for this project primarily to adapt to regional logistical constraints to transport and install the gravity base foundation. This foundation consists of, from bottom to top, a base plate, a buoyancy chamber, a taper zone, a column (with ice cone), and a service platform. A compound upward-downward ice cone was selected to secure the foundation from moving because of ice impact.The turbine loads analysis was based on International ElectroTechnical Committee (IEC) Standard 61400-1, Class III winds. The NREL software FAST was the primary computational tool used in this study to determine all design load cases. An initial set of studies of the dynamics of wind turbines using Automatic Dynamic Analysis of Mechanical Systems (ADAMS) demonstrated that FAST and ADAMS load predictions were comparable. Because of its relative simplicity and short run times, FAST was selected for this study. For ice load calculations, a method

  17. Too Small to Fail A Joint Initiative of the Clinton Foundation and The Opportunity Institute

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

    Too Small to Fail A Joint Initiative of the Clinton Foundation and The Opportunity Institute Increase awareness and spark positive change in parents and communities to boost early brain and language development in children ages 0-5. *For parents and young children, make small moments big. *For communities, empower people and places to make these moments happen more often. Goals Research: A Strong Base 0 10 20 30 40 50 0 12 24 36 48 Millions of Words Number of Words Addressed High Income Middle

  18. A monitoring campaign for Luhman 16AB. I. Detection of resolved near-infrared spectroscopic variability

    SciTech Connect

    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

  19. Microstructure and hydriding studies of AB/sub 5/ hydrogen storage compounds. Final report

    SciTech Connect

    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).

  20. Complex Adaptive Systems of Systems (CASoS) engineering and foundations for global design.

    SciTech Connect

    Brodsky, Nancy S.; Finley, Patrick D.; Beyeler, Walter Eugene; Brown, Theresa Jean; Linebarger, John Michael; Moore, Thomas W.; Glass, Robert John, Jr.; Maffitt, S. Louise; Mitchell, Michael David; Ames, Arlo Leroy

    2012-01-01

    Complex Adaptive Systems of Systems, or CASoS, are vastly complex ecological, sociological, economic and/or technical systems which must be recognized and reckoned with to design a secure future for the nation and the world. Design within CASoS requires the fostering of a new discipline, CASoS Engineering, and the building of capability to support it. Towards this primary objective, we created the Phoenix Pilot as a crucible from which systemization of the new discipline could emerge. Using a wide range of applications, Phoenix has begun building both theoretical foundations and capability for: the integration of Applications to continuously build common understanding and capability; a Framework for defining problems, designing and testing solutions, and actualizing these solutions within the CASoS of interest; and an engineering Environment required for 'the doing' of CASoS Engineering. In a secondary objective, we applied CASoS Engineering principles to begin to build a foundation for design in context of Global CASoS

  1. Kinematic Interaction and Rocking Effects on the Seismic Response of Viaducts on Pile Foundations

    SciTech Connect

    Dezi, F.; Carbonari, S.; Leoni, G.

    2008-07-08

    This paper is aimed at providing a contribution for a more accurate and effective design of bridges founded on piles. A numerical model is employed herein to determine the stresses and displacements in the piles taking into account soil-foundation-structure interaction. A 3D finite element approach is developed for piles and superstructure whereas the soil is assumed to be a Winkler-type medium. The method is applied to single piers representative for a class of bridges. Varying the soil layers characteristics and the pile spacing (from 3 to 5 diameters), bending and axial stresses along piles as well as the pier base shear are computed. A comparison with respect to a fixed-base model is provided. Special issues such as the contribution of the soil profile, of the local amplification and of the rocking at the foundation level are discussed. Soil-structure interaction is found to be essential for effective design of bridges especially for squat piers and soft soil.

  2. Exterior Rigid Foam Insulation at the Edge of a Slab Foundation, Fresno, California (Fact Sheet)

    SciTech Connect

    Not Available

    2013-10-01

    Exterior rigid foam insulation at the edge of the slab foundation was a unique feature for this low-load, unoccupied test house in a hot-dry climate and may be more appropriate for climates with higher heating loads. U.S. Department of Energy Building America research team IBACOS worked with National Housing Quality Award winner Wathen-Castanos Hybrid Homes, Inc., to assess the performance of this feature in a single-family detached ranch house with three bedrooms and two full bathrooms constructed on a slab-on-grade foundation in Fresno, California. One challenge during installation of the system was the attachment of the butyl flashing to the open framing. To solve this constructability issue, the team added a nailer to the base of the wall to properly attach and lap the flashing. In this strategy, R-7.5, 1.5-in.-thick extruded polystyrene was installed on the exterior of the slab for a modeled savings of 4,500 Btu/h on the heating load.

  3. Ab initio carbon capture in open-site metal-organic frameworks

    SciTech Connect

    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.

  4. Ab initio calculation of structural, lattice dynamical, and thermal properties of cubic silicon carbide

    SciTech Connect

    Karch, K.; Bechstedt, F.; Pavone, P.; Windl, W.; Strauch, D.

    1995-12-15

    The authors present first-principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C SiC). The plane-wave pseudopotential approach to density functional theory (DFT) in the local density approximation has been used to calculate the equilibrium properties of 3C SiC, i.e., the ground-state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear-response theory within DFT has been used to obtain the phonon frequencies, the eigenvectors, and the mean-square atomic displacements. Furthermore, the authors calculated the mode Grueneisen parameters, the internal-strain parameter, the elastic constants, the Born effective charge, and the high-frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi-harmonic approximation. Finally, the second-order Raman spectrum of 3C SiC has been calculated using phenomenological polarizability coefficients and ab initio frequencies and eigenvectors. 66 refs., 17 figs., 5 tabs.

  5. Ab initio calculation of the electronic absorption spectrum of liquid water

    SciTech Connect

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    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 O–H 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

    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. A misaligned prograde orbit for Kepler-13 Ab via doppler tomography

    SciTech Connect

    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.

  8. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    DOE PAGES [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 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

  9. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

    DOE PAGES [OSTI]

    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

  10. Direct molecular simulation of nitrogen dissociation based on an ab initio potential energy surface

    SciTech Connect

    Valentini, Paolo Schwartzentruber, Thomas E. Bender, Jason D. Nompelis, Ioannis Candler, Graham V.

    2015-08-15

    The direct molecular simulation (DMS) approach is used to predict the internal energy relaxation and dissociation dynamics of high-temperature nitrogen. An ab initio potential energy surface (PES) is used to calculate the dynamics of two interacting nitrogen molecules by providing forces between the four atoms. In the near-equilibrium limit, it is shown that DMS reproduces the results obtained from well-established quasiclassical trajectory (QCT) analysis, verifying the validity of the approach. DMS is used to predict the vibrational relaxation time constant for N{sub 2}–N{sub 2} collisions and its temperature dependence, which are in close agreement with existing experiments and theory. Using both QCT and DMS with the same PES, we find that dissociation significantly depletes the upper vibrational energy levels. As a result, across a wide temperature range, the dissociation rate is found to be approximately 4–5 times lower compared to the rates computed using QCT with Boltzmann energy distributions. DMS calculations predict a quasi-steady-state distribution of rotational and vibrational energies in which the rate of depletion of high-energy states due to dissociation is balanced by their rate of repopulation due to collisional processes. The DMS approach simulates the evolution of internal energy distributions and their coupling to dissociation without the need to precompute rates or cross sections for all possible energy transitions. These benchmark results could be used to develop new computational fluid dynamics models for high-enthalpy flow applications.

  11. Ferromagnetic ordering of Cr and Fe doped p-type diamond: An ab initio study

    SciTech Connect

    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.

  12. Ab initio many-body calculations of nucleon-4He scattering with three-nucleon forces

    DOE PAGES [OSTI]

    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

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

    SciTech Connect

    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.

  14. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    SciTech Connect

    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.

  15. Classification of AB O 3 perovskite solids: a machine learning study

    SciTech Connect

    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. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

    SciTech Connect

    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.

  17. Ab initio study of point defects near stacking faults in 3C-SiC

    DOE PAGES [OSTI]

    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

  18. Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces

    SciTech Connect

    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.

  19. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    SciTech Connect

    Rameshkumar, S.; Jayalakshmi, V.; Jaiganesh, G.; Palanivel, B.

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  20. Ab-initio study of donor-acceptor codoping for n-type CuO

    SciTech Connect

    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.

  1. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    SciTech Connect

    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.

  2. Microstructure from joint analysis of experimental data and ab initio interactions: Hydrogenated amorphous silicon

    SciTech Connect

    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.

  3. Characterizing the AB Doradus moving group via high-resolution spectroscopy and kinematic traceback

    SciTech Connect

    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.

  4. 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

    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.

  5. 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

    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.

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

    SciTech Connect

    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 initio energies and tunneling lifetimes of the doubly charged AH{sup 2+} (A = Mg-Ar) diatomics

    SciTech Connect

    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.

  8. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    SciTech Connect

    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.

  9. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study

    SciTech Connect

    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.

  10. Shear effects on energy dissipation from an elastic beam on a rigid foundation

    DOE PAGES [OSTI]

    Brink, Adam Ray; Quinn, D. Dane

    2015-10-20

    This paper describes the energy dissipation arising from microslip for an elastic shell incorporating shear and longitudinal deformation resting on a rough-rigid foundation. This phenomenon is investigated using finite element (FE) analysis and nonlinear geometrically exact shell theory. Both approaches illustrate the effect of shear within the shell and observe a reduction in the energy dissipated from microslip as compared to a similar system neglecting shear deformation. In particular, it is found that the shear deformation allows for load to be transmitted beyond the region of slip so that the entire interface contributes to the load carrying capability of themore » shell. The energy dissipation resulting from the shell model is shown to agree well with that arising from the FE model, and this representation can be used as a basis for reduced order models that capture the microslip phenomenon.« less

  11. Cold Climate Foundation Retrofit Experimental Hygrothermal Performance. Cloquet Residential Research Facility Laboratory Results

    SciTech Connect

    Goldberg, Louise F.; Harmon, Anna C.

    2015-04-09

    This project was funded jointly by the National Renewable Energy Laboratory (NREL) and Oak Ridge National Laboratory (ORNL). ORNL focused on developing a full basement wall system experimental database to enable others to validate hygrothermal simulation codes. NREL focused on testing the moisture durability of practical basement wall interior insulation retrofit solutions for cold climates. The project has produced a physically credible and reliable long-term hygrothermal performance database for retrofit foundation wall insulation systems in zone 6 and 7 climates that are fully compliant with the performance criteria in the 2009 Minnesota Energy Code. These data currently span the period from November 10, 2012 through May 31, 2014 and are anticipated to be extended through November 2014. The experimental data were configured into a standard format that can be published online and that is compatible with standard commercially available spreadsheet and database software.

  12. Shear effects on energy dissipation from an elastic beam on a rigid foundation

    SciTech Connect

    Brink, Adam Ray; Quinn, D. Dane

    2015-10-20

    This paper describes the energy dissipation arising from microslip for an elastic shell incorporating shear and longitudinal deformation resting on a rough-rigid foundation. This phenomenon is investigated using finite element (FE) analysis and nonlinear geometrically exact shell theory. Both approaches illustrate the effect of shear within the shell and observe a reduction in the energy dissipated from microslip as compared to a similar system neglecting shear deformation. In particular, it is found that the shear deformation allows for load to be transmitted beyond the region of slip so that the entire interface contributes to the load carrying capability of the shell. The energy dissipation resulting from the shell model is shown to agree well with that arising from the FE model, and this representation can be used as a basis for reduced order models that capture the microslip phenomenon.

  13. Foundation investigation and treatment for the Itaipu project, Brazil-Paraguay border

    SciTech Connect

    Cabrera, J.G.

    1985-01-01

    After selection of the site for this major hydroelectric project on the Parana River on the basis of hydrologic, topographic and geologic considerations, initial borings made in the river bed revealed an extremely fractured zone nearly 20 m below the bedrock surface. Conventional core recovery methods were insufficient to define the fragmented zone, therefore five borings were made at the river banks, utilizing the integral sampling method. Recovery of material, which appeared to be a fault gouge, led to the decision to sink an exploratory shaft in the right bank. From this 113 m deep shaft, short drift tunnels were driven to test the principal discontinuities in the basalt flows and the strength of the interflow breccias. Evidence of the existence of a set of intersecting shear zones soon became apparent and, after dewatering the foundation area, four access shafts were sunk within the base area of the highest blocks of the dam, from which exploratory tunnels were driven across and parallel to the river. The shear zones were revealed to be thrust faults, probably caused by buckling of the remainder of a basalt flow due to rapid dowcutting by the river and high horizontal initial stresses. All the tunnels driven for investigative purposes followed a retangular grid layout, so that they could become part of an elaborate shear key system that would prevent renewed movement of the shear zones. The final treatment plan consisted of eight tunnels parallel to the river and twelve parallel to the dam axis, backfilled with concrete through 6 inch diameter holes drilled from the foundation surface and grouted at low pressures. A few short stub tunnels driven along critical ramifications of the shear zones were also backfilled.

  14. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect

    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.

  15. Comparison of AB2588 multipathway risk factors for California fossil-fuel power stations

    SciTech Connect

    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.

  16. Infrared signature of micro-hydration in the organophosphate sarin: An ab initio study

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  18. Input/Output of ab-initio nuclear structure calculations for improved performance and portability

    SciTech Connect

    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.

  19. Data:6f7cda2e-3572-486a-b3aa-4129977e9ead | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

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  1. Environmental Science and Research Foundation annual technical report to DOE-ID, January , 1995--December 31, 1995

    SciTech Connect

    1996-06-01

    The foundation conducts an environmental monitoring and surveillance program over an area covering much of the upper Snake River Plain and provide environmental education and support services related to INEL natural resource issues. Also, the foundation, with its university affiliates, conducts ecological and radioecological research on the Idaho National Environmental Research Park. This research benefits major DOE-ID programs including waste management, environmental restoration, spent nuclear fuels, and land management issues. Major accomplishments during CY1995 can be divided into five categories: environmental surveillance program, environmental education, environmental services and support, ecological risk assessment, and research benefitting the DOE-ID mission.

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

    SciTech Connect

    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

  3. Ab Initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5- Dinitrobiuret

    SciTech Connect

    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 Å, 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 Rice–Ramsperger–Kassel–Marcus/multi-well master equation simulations, the results of which reveal the

  4. Origin of the Hadži ABC structure: An ab initio study

    SciTech Connect

    Van Hoozen, Brian L.; Petersen, Poul B.

    2015-11-14

    Medium and strong hydrogen bonds are well known to give rise to broad features in the vibrational spectrum often spanning several hundred wavenumbers. In some cases, these features can span over 1000 cm{sup −1} and even contain multiple broad peaks. One class of strongly hydrogen-bonded dimers that includes many different phosphinic, phosphoric, sulfinic, and selenic acid homodimers exhibits a three-peaked structure over 1500 cm{sup −1} broad. This unusual feature is often referred to as the Hadži ABC structure. The origin of this feature has been debated since its discovery in the 1950s. Only a couple of theoretical studies have attempted to interpret the origin of this feature; however, no previous study has been able to reproduce this feature from first principles. Here, we present the first ab initio calculation of the Hadži ABC structure. Using a reduced dimensionality calculation that includes four vibrational modes, we are able to reproduce the three-peak structure and much of the broadness of the feature. Our results indicate that Fermi resonances of the in-plane bend, out-of-plane bend, and combination of these bends play significant roles in explaining this feature. Much of the broadness of the feature and the ability of the OH stretch mode to couple with many overtone bending modes are captured by including an adiabatically separated dimer stretch mode in the model. This mode modulates the distance between the monomer units and accordingly the strength of the hydrogen-bonds causing the OH stretch frequency to shift from 2000 to 3000 cm{sup −1}. Using this model, we were also able to reproduce the vibrational spectrum of the deuterated isotopologue which consists of a single 500 cm{sup −1} broad feature. Whereas previous empirical studies have asserted that Fermi resonances contribute very little to this feature, our study indicates that while not appearing as a separate peak, a Fermi resonance of the in-plane bend contributes substantially to

  5. Critical Modeling and Implementation Aspects for Seismic Incoherent SSI Analysis of Nuclear Structures with Surface and Embedded Foundations for Rock and Soil Sites

    Energy.gov [DOE]

    Critical Modeling and Implementation Aspects for Seismic Incoherent SSI Analysis of Nuclear Structures with Surface and Embedded Foundations for Rock and Soil Sites

  6. Building America Case Study: Excavationless Exterior-Side Foundation Insulation for Existing Homes, Minneapolis, Minnesota (Fact Sheet)

    SciTech Connect

    NorthernSTAR

    2014-09-01

    Building science research supports installing exterior (soil side) foundation insulation as the optimal method to enhance the hygrothermal performance of new homes. With exterior foundation insulation, water management strategies are maximized while insulating the basement space and ensuring a more even temperature at the foundation wall. However, such an approach can be very costly and disruptive when applied to an existing home, requiring deep excavation around the entire house. The NorthernSTAR Building America Partnership team implemented an innovative, minimally invasive foundation insulation upgrade technique on an existing home. The approach consisted of using hydrovac excavation technology combined with a liquid insulating foam. The team was able to excavate a continuous 4" wide by 4' to 5' deep trench around the entire house, 128 linear feet, except for one small part under the stoop that was obstructed with concrete debris. The combination pressure washer and vacuum extraction technology also enabled the elimination of large trenches and soil stockpiles normally produced by backhoe excavation. The resulting trench was filled with liquid insulating foam, which also served as a water-control layer of the assembly. The insulation was brought above grade using a liquid foam/rigid foam hybrid system and terminated at the top of the rim joist. Cost savings over the traditional excavation process ranged from 23% to 50%. The excavationless process could result in even greater savings since replacement of building structures, exterior features, utility meters, and landscaping would be minimal or non-existent in an excavationless process.

  7. Cold Climate Foundation Retrofit Experimental Hygrothermal Performance: Cloquet Residential Research Facility Laboratory Results

    SciTech Connect

    Goldberg, Louise F.; Harmon, Anna C.

    2015-04-01

    Thermal and moisture problems in existing basements create a unique challenge because the exterior face of the wall is not easily or inexpensively accessible. This approach addresses thermal and moisture management from the interior face of the wall without disturbing the exterior soil and landscaping. the interior and exterior environments. This approach has the potential for improving durability, comfort, and indoor air quality. This project was funded jointly by the National Renewable Energy Laboratory (NREL) and Oak Ridge National Laboratory (ORNL). ORNL focused on developing a full basement wall system experimental database to enable others to validate hygrothermal simulation codes. NREL focused on testing the moisture durability of practical basement wall interior insulation retrofit solutions for cold climates. The project has produced a physically credible and reliable long-term hygrothermal performance database for retrofit foundation wall insulation systems in zone 6 and 7 climates that are fully compliant with the performance criteria in the 2009 Minnesota Energy Code. The experimental data were configured into a standard format that can be published online and that is compatible with standard commercially available spreadsheet and database software.

  8. Anheuser-Busch Fairfield | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Wind energy Facility Type Community Wind Facility Status In Service Owner Foundation Windpower Developer Foundation Windpower Energy Purchaser Anheuser-Busch Location Fairfield CA...

  9. Inland Empire Utility Agency (IEUA) | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Wind energy Facility Type Community Wind Facility Status In Service Owner Foundation Windpower Developer Foundation Windpower Energy Purchaser IEUA Location Chino CA Coordinates...

  10. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect

    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}.

  11. Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

    SciTech Connect

    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.

  12. Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

    SciTech Connect

    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.

  13. Ga-67 vs In-111-DTPA-anti-p97 monoclonal antibody (MoAb) for scintigraphic detection of metastatic melanoma

    SciTech Connect

    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.

  14. Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

    SciTech Connect

    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 Å, 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 Rice–Ramsperger–Kassel–Marcus/multi-well master equation simulations, the results of which

  15. Production of monoclonal antibody (MoAB) CS-1 against platelet glycoprotein IIb-IIIa (GP IIb-IIIa)

    SciTech Connect

    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.

  16. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    SciTech Connect

    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.

  17. Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

    DOE PAGES [OSTI]

    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

  18. Risk Factor Analysis in Low-Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB)

    SciTech Connect

    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”.

  19. Demonstration and Performance Monitoring of Foundation Heat Exchangers (FHX) in Ultra-High Energy Efficient Research Homes

    SciTech Connect

    Im, Piljae; Hughes, Patrick; Liu, Xiaobing

    2012-01-01

    The more widespread use of Ground Source Heat Pump (GSHP) systems has been hindered by their high first cost, which is mainly driven by the cost of the drilling and excavation for installation of ground heat exchangers (GHXs). A new foundation heat exchanger (FHX) technology was proposed to reduce first cost by placing the heat exchanger into the excavations made during the course of construction (e.g., the overcut for the basement and/or foundation and run-outs for water supply and the septic field). Since they reduce or eliminate the need for additional drilling or excavation, foundation heat exchangers have the potential to significantly reduce or eliminate the first cost premium associated with GSHPs. Since December 2009, this FHX technology has been demonstrated in two ultra-high energy efficient new research houses in the Tennessee Valley, and the performance data has been closely monitored as well. This paper introduces the FHX technology with the design, construction and demonstration of the FHX and presents performance monitoring results of the FHX after one year of monitoring. The performance monitoring includes hourly maximum and minimum entering water temperature (EWT) in the FHX compared with the typical design range, temperature difference (i.e., T) across the FHX, and hourly heat transfer rate to/from the surrounding soil.

  20. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

    DOE PAGES [OSTI]

    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

  1. Appalachian Basin Play Fairway Analysis: Thermal Quality Analysis in Low-Temperature Geothermal Play Fairway Analysis (GPFA-AB

    SciTech Connect

    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

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

    SciTech Connect

    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.

  3. Ab initio molecular dynamics study of the properties of cerium in liquid sodium at 1000 K temperature

    SciTech Connect

    Samin, Adib; Li, Xiang; Zhang, Jinsuo; Mariani, R. D.; Unal, Cetin

    2015-12-21

    For liquid-sodium-cooled fast nuclear reactor systems, it is crucial to understand the behavior of lanthanides and other potential fission products in liquid sodium or other liquid metal solutions such as liquid cesium-sodium. In this study, we focus on lanthanide behavior in liquid sodium. Using ab initio molecular dynamics, we found that the solubility of cerium in liquid sodium at 1000 K was less than 0.78 at. %, and the diffusion coefficient of cerium in liquid sodium was calculated to be 5.57 × 10{sup −9} m{sup 2}/s. Furthermore, it was found that cerium in small amounts may significantly alter the heat capacity of the liquid sodium system. Our results are consistent with the experimental results for similar materials under similar conditions.

  4. Theoretical design of a novel copper doped gold cluster supported on graphene utilizing ab initio molecular dynamics simulations

    SciTech Connect

    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.

  5. Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

    SciTech Connect

    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.

  6. Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

    SciTech Connect

    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.

  7. High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets

    SciTech Connect

    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.

  8. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    SciTech Connect

    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.

  9. Characterization of amorphous In{sub 2}O{sub 3}: An ab initio molecular dynamics study

    SciTech Connect

    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}.

  10. Ab initio molecular dynamics of Al irradiation-induced processes during Al{sub 2}O{sub 3} growth

    SciTech Connect

    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.

  11. Water at a hydrophilic solid surface probed by ab-initio molecular dynamics: inhomogeneous thin layers of dense fluid

    SciTech Connect

    Cicero, G; Grossman, J; Galli, G; Catellani, A

    2005-01-28

    We present a microscopic model of the interface between liquid water and a hydrophilic, solid surface, as obtained from ab-initio molecular dynamics simulations. In particular, we focused on the (100)surface of cubic SiC, a leading candidate semiconductor for bio-compatible devices. Our results show that, in the liquid in contact with the clean substrate, molecular dissociation occurs in a manner unexpectedly similar to that observed in the gas phase. After full hydroxylation takes place, the formation of a thin ({approx}3 {angstrom})interfacial layer is observed, which has higher density than bulk water and forms stable hydrogen bonds with the substrate. The liquid does not uniformly wet the surface, rather molecules preferably bind along directions parallel to the Si dimer rows. Our calculations also predict that one dimensional confinement between two hydrophilic surfaces at about 1.3 nm distance does not affect the structural and electronic properties of the whole water sample.

  12. Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

    SciTech Connect

    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.

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

    SciTech Connect

    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.

  14. DOE Facility Management Contracts Facility Owner Contractor

    Energy.gov [DOE] (indexed site)

    three month option periods until protest resolved 9302011 M&O 1999 Bechtel National, Inc. (67%) and Babcock and Wilcox Company (33%) Portsmouth Remediation EM LATAParallax 110...

  15. Business Owners: Prepare for Utility Disruptions | Department...

    Office of Environmental Management (EM)

    equipment during an emergency; Choosing the best type of generator, such as a diesel- or natural gas-fueled generator, or a commercial-grade generator; Obtaining any necessary ...

  16. Property:Owners | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Area + Beowawe Power LLC + Berln Geothermal Area + Empresa Transmisora de El Salvador (ETESAL) + Birdsville Geothermal Area + Ergon Energy + Bjarnaflag Geothermal Area +...

  17. DOE Facility Management Contracts Facility Owner Contractor

    Office of Environmental Management (EM)

    2000 9302012 9302012 M&O 2001 http:www.wipp.energy.govlibraryfoiaM&OContractWTS%20Index.pdf David Garcia 575-234-7315 Art Welton 575-234-7461 SLAC National Accelerator...

  18. Energy Efficiency: Serving the Cooperative Consumer / Owner

    Office of Energy Efficiency and Renewable Energy (EERE)

    Slides presented in the "What’s Working in Residential Energy Efficiency Upgrade Programs Conference - Promising Approaches and Lessons Learned" on May 20, 2011 in Washington, D.C.

  19. EA-82_Joint_Owners.pdf

    Energy Saver

  20. DOE Facility Management Contracts Facility Owner Contractor

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

    transition) 6151999 6302011 2 three month option periods 9302011 M&O 1999 http:www.id.energy.govPSDAMWTPHomepage.html Mike Adams 208-526-5277 Wendy Bauer 208-526-2808 ...

  1. DOE Facility Management Contracts Facility Owner Contractor

    Office of Environmental Management (EM)

    TRU Solutions 12142000 9302012 9302012 M&O 2001 http:www.wipp.energy.govlibraryfoiaM&OContractWTS%20Index.pdf David Garcia 575-234-7315 Art Welton 575-234-7461...

  2. Property:Owner | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Beach Wind Farm + NAEEnel North America + Agriwind Wind Farm + John Deere Wind + Agua Caliente Solar Project + First Solar + Ahuachapan Geothermal Power Plant + LaGeo SA de...

  3. Aligning Building Owners and Service Providers

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

    ... Certificate of Proficiency in Benchmarking for approximately (80 registered35 ... Additional Funding: BP5: 163K Budget History CBEI BP3 (past) 212013 - 4302014 CBEI ...

  4. DOE Facility Management Contracts Facility Owner Contractor

    Energy Saver

    2006 http:www.anl.govcontract Patricia ... Ames National Laboratory SC Iowa State University 124... 2008 http:www.eere.energy.govgoldenNRELPrime.aspx Jamie Harris ...

  5. Building America Case Study: Optimized Slab-on-Grade Foundation Insulation Retrofits, Madison, Wisconsin (Fact Sheet), Technology Solutions for New and Existing Homes, Energy Efficiency & Renewable Energy (EERE)

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

    Optimized Slab-on-Grade Foundation Insulation Retrofits Madison, Wisconsin Existing slab-on-grade (SOG) foundations are diffcult to insulate as a retro- ft measure because of a lack of interior access to the foundation. Because SOG foundations can be insulated only on the exterior, costly and destruc- tive excavation is usually required. In addition, determining cost-effective insulation upgrade strategies has been hampered by software tools that do not accurately account for heat fow below

  6. Building America Case Study: Excavationless Exterior-Side Foundation Insulation for Existing Homes, Minneapolis, Minnesota (Fact Sheet), Technology Solutions for New and Existing Homes, Energy Efficiency & Renewable Energy (EERE)

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

    Excavationless: Exterior-Side Foundation Insulation for Existing Homes Minneapolis, Minnesota PROJECT INFORMATION Project Name: Excavationless Exterior Foundation Insulation Field Study Location: Minneapolis, MN Partners: Cocoon, cocoon-solutions.com Urban Homeworks, urbanhomeworks.org/ BASF, basf.us American Environmental, LLC NorthernSTAR Building America Partnership Building Component: Foundation insulation Application: Retrofit; single-family Year Tested: 2013 Applicable Climate Zones: All

  7. Foundation Heat Exchanger Final Report: Demonstration, Measured Performance, and Validated Model and Design Tool

    SciTech Connect

    Hughes, Patrick; Im, Piljae

    2012-04-01

    Geothermal heat pumps, sometimes called ground-source heat pumps (GSHPs), have been proven capable of significantly reducing energy use and peak demand in buildings. Conventional equipment for controlling the temperature and humidity of a building, or supplying hot water and fresh outdoor air, must exchange energy (or heat) with the building's outdoor environment. Equipment using the ground as a heat source and heat sink consumes less non-renewable energy (electricity and fossil fuels) because the earth is cooler than outdoor air in summer and warmer in winter. The most important barrier to rapid growth of the GSHP industry is high first cost of GSHP systems to consumers. The most common GSHP system utilizes a closed-loop ground heat exchanger. This type of GSHP system can be used almost anywhere. There is reason to believe that reducing the cost of closed-loop systems is the strategy that would achieve the greatest energy savings with GSHP technology. The cost premium of closed-loop GSHP systems over conventional space conditioning and water heating systems is primarily associated with drilling boreholes or excavating trenches, installing vertical or horizontal ground heat exchangers, and backfilling the excavations. This project investigates reducing the cost of horizontal closed-loop ground heat exchangers by installing them in the construction excavations, augmented when necessary with additional trenches. This approach applies only to new construction of residential and light commercial buildings or additions to such buildings. In the business-as-usual scenario, construction excavations are not used for the horizontal ground heat exchanger (HGHX); instead the HGHX is installed entirely in trenches dug specifically for that purpose. The potential cost savings comes from using the construction excavations for the installation of ground heat exchangers, thereby minimizing the need and expense of digging additional trenches. The term foundation heat exchanger (FHX

  8. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

    SciTech Connect

    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 = 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

  9. Assessing Foundation Insulation Strategies for the 2012 International Energy Conservation Code in Cold Climate New Home Construction

    SciTech Connect

    VonThoma, E.; Ojczyk, C.; Mosiman, G.

    2013-04-01

    While the International Energy Conservation Code 2012 (IECC 2012) has been adopted at a national level, only two cold climate states have adopted it as their new home energy code. Understanding the resistance to adoption is important in assisting more states accept the code and engage deep energy strategies nationwide. This three-part assessment by the NorthernSTAR Building America Partnership was focused on foundation insulation R-values for cold climates and the design, construction, and performance implications. In Part 1 a literature review and attendance at stakeholder meetings held in Minnesota were used to assess general stakeholder interest and concerns regarding proposed code changes. Part 2 includes drawings of robust foundation insulation systems that were presented at one Minnesota stakeholder meeting to address critical issues and concerns for adopting best practice strategies. In Part 3 a sampling of builders participated in a telephone interview to gain baseline knowledge on insulation systems used to meet the current energy code and how the same builders propose to meet the new proposed code.

  10. New Whole-House Solutions Case Study: Exterior Rigid Foam Insulation at the Edge of a Slab Foundation, Fresno, California

    SciTech Connect

    2013-10-01

    Exterior rigid foam insulation at the edge of the slab foundation was a unique feature for this low-load, unoccupied test house in a hot-dry climate and may be more appropriate for climates with higher heating loads. U.S. Department of Energy Building America research team IBACOS worked with National Housing Quality Award winner Wathen-Castanos Hybrid Homes, Inc., to assess the performance of this feature in a single-family detached ranch house with three bedrooms and two full bathrooms constructed on a slab-on-grade foundation in Fresno, California. One challenge during installation of the system was the attachment of the butyl flashing to the open framing. To solve this constructability issue, the team added a nailer to the base of the wall to properly attach and lap the flashing. In this strategy, R-7.5, 1.5-in.-thick extruded polystyrene was installed on the exterior of the slab for a modeled savings of 4,500 Btu/h on the heating load.

  11. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect

    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.

  12. Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

    SciTech Connect

    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.

  13. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

    SciTech Connect

    Luo, Ye Sorella, Sandro; Zen, Andrea

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  14. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    SciTech Connect

    Tohme, Samir N.; Korek, Mahmoud E-mail: fkorek@yahoo.com; Awad, Ramadan

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  15. Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect

    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.

  16. Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics

    SciTech Connect

    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.

  17. Thermal decomposition of 1,3,3-trinitroazetidine (TNAZ): A density functional theory and ab initio study

    SciTech Connect

    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 and Kinetic Rate Theory Modeling of 316SS with Oversized Solute Additions on Radiation-Induced Segregation

    SciTech Connect

    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)

  19. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

    SciTech Connect

    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 atoms 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.

  20. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

    DOE PAGES [OSTI]

    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

  1. Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO{sub 2} surface

    SciTech Connect

    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.

  2. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

    DOE PAGES [OSTI]

    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

  3. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

    SciTech Connect

    Li, Jun E-mail: zhangdh@dicp.ac.cn; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn; Xie, Daiqian; Guo, Hua

    2015-05-28

    We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].

  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

    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).Processing flowchart for each corridor:Ground control points (GCP, 20.3 cm square white targets, every 20 m) surveyed with RTK GPS. Acquisition of RGB pictures using a Kite-based platform. Structure from Motion based reconstruction using hundreds of pictures and GCP coordinates. Export of DEM and RGB mosaic in geotiff format (NAD 83, 2012 geoid, UTM zone 4 north) with pixel resolution of about 2 cm, and x,y,z accuracy in centimeter range (less than 10 cm). High-accuracy and high-resolution inside GCPs zone for L2 corridor (500x20m), AB corridor (500x40) DEM will be updated once all GCPs will be measured. Only zones between GCPs are accurate although all the mosaic is provided.

  5. Surface structure of CdSe Nanorods revealed by combined X-rayabsorption fine structure measurements and ab-initio calculations

    SciTech Connect

    Aruguete, Deborah A.; Marcus, Matthew A.; Li, Liang-shi; Williamson, Andrew; Fakra, Sirine; Gygi, Francois; Galli, Giulia; Alivisatos, A. Paul

    2006-01-27

    We report orientation-specific, surface-sensitive structural characterization of colloidal CdSe nanorods with extended X-ray absorption fine structure spectroscopy and ab-initio density functional theory calculations. Our measurements of crystallographically-aligned CdSe nanorods show that they have reconstructed Cd-rich surfaces. They exhibit orientation-dependent changes in interatomic distances which are qualitatively reproduced by our calculations. These calculations reveal that the measured interatomic distance anisotropy originates from the nanorod surface.

  6. David Blackwell’s Forty Years in the Idaho Desert, The Foundation for 21st Century Geothermal Research

    SciTech Connect

    McLing, Travis; McCurry, Mike; Cannon, Cody; Neupane, Ghanashyam; Wood, Thomas; Podgorney, Robert; Welhan, John; Mines, Greg; Mattson, Earl; Wood, Rachel; Palmer, Carl

    2015-04-01

    Dr. David Blackwell has had a profound influence on geo-thermal exploration and R&D in Idaho. Forty years have elapsed since the first Southern Methodist University (SMU) temperature logging truck rolled onto the high desert in Southern Idaho, yet even after so much time has elapsed, most recent and ongoing geothermal R&D can trace its roots to the foundational temperature studies led by Dr. Blackwell. We believe that the best way to honor any scientist is to see their work carried forward by others. As this paper demonstrates, it has been an easy task to find a host of Idaho researchers and students eager to contribute to this tribute paper. We organize this paper by ongoing or recent projects that continue to benefit left to Idaho by Dr. David Blackwell.

  7. Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation

    SciTech Connect

    Xie, Binbin; Liu, Lihong; Cui, Ganglong; Fang, Wei-Hai; Cao, Jun; Feng, Wei; Li, Xin-qi

    2015-11-21

    In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as the final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.

  8. Ab initio study of Ga-GaN system: Transition from adsorbed metal atoms to a metal–semiconductor junction

    SciTech Connect

    Witczak, Przemysław; Kempisty, Pawel; Strak, Pawel

    2015-11-15

    Ab initio studies of a GaN(0001)-Ga system with various thicknesses of a metallic Ga layer were undertaken. The studied systems extend from a GaN(0001) surface with a fractional coverage of gallium atoms to a Ga-GaN metal–semiconductor (m–s) contact. Electronic properties of the system are simulated using density functional theory calculations for different doping of the bulk semiconductor. It is shown that during transition from a bare GaN(0001) surface to a m–s heterostructure, the Fermi level stays pinned at a Ga-broken bond highly dispersive surface state to Ga–Ga states at the m–s interface. Adsorption of gallium leads to an energy gain of about 4 eV for a clean GaN(0001) surface and the energy decreases to 3.2 eV for a thickly Ga-covered surface. The transition to the m–s interface is observed. For a thick Ga overlayer such interface corresponds to a Schottky contact with a barrier equal to 0.9 and 0.6 eV for n- and p-type, respectively. Bond polarization-related dipole layer occurring due to an electron transfer to the metal leads to a potential energy jump of 1.5 eV, independent on the semiconductor doping. Additionally high electron density in the Ga–Ga bond region leads to an energy barrier about 1.2 eV high and 4 Å wide. This feature may adversely affect the conductivity of the n-type m–s system.

  9. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    SciTech Connect

    Roemelt, Michael

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  10. AXISYMMETRIC AB INITIO CORE-COLLAPSE SUPERNOVA SIMULATIONS OF 12-25 M{sub Sun} STARS

    SciTech Connect

    Bruenn, Stephen W.; Yakunin, Konstantin N.; Mezzacappa, Anthony; Hix, W. Raphael; Lingerfelt, Eric J.; Lentz, Eric J.; Messer, O. E. Bronson; Blondin, John M.; Endeve, Eirik; Marronetti, Pedro

    2013-04-10

    We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our CHIMERA code and initiated from Woosley and Heger progenitors of mass 12, 15, 20, and 25 M{sub Sun }. All four models exhibit shock revival over {approx}200 ms (leading to the possibility of explosion), driven by neutrino energy deposition. Hydrodynamic instabilities that impart substantial asymmetries to the shock aid these revivals, with convection appearing first in the 12 M{sub Sun} model and the standing accretion shock instability appearing first in the 25 M{sub Sun} model. Three of the models have developed pronounced prolate morphologies (the 20 M{sub Sun} model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B = 10{sup 51} erg) for the 12, 15, 20, and 25 M{sub Sun} models, respectively, and are increasing. The three least massive of our models are already sufficiently energetic to completely unbind the envelopes of their progenitors (i.e., to explode), as evidenced by our best estimate of their explosion energies, which first become positive at 320, 380, and 440 ms after bounce. By 850 ms the 12 M{sub Sun} diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is {approx}0.3 B, which is comparable to observations for lower mass progenitors.

  11. Ab initio study of the linear and nonlinear optical properties of chalcopyrite CdGeAs{sub 2}

    SciTech Connect

    Yu You; Zhao Beijun; Zhu Shifu; Gao Tao; Hou Haijun; He Zhiyu

    2012-01-15

    We present an ab initio theoretical study of the electronic, linear and nonlinear optical properties of CdGeAs{sub 2} using a pseudopotential plane-wave method. Specifically, we evaluate the band structure, density of states, charge density, the dielectric function {epsilon}({omega}) and the second harmonic generation response susceptibility {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) over a large frequency range. As LDA underestimates the band gap, we have applied the GW approximation method to calculate the quasiparticle band structure and obtain an energy band gap in agreement with experiment. In this case the opening of the gap due to the GW correction can be used as scissor shift to calculate the linear and nonlinear optical properties. The intra- and inter-band contributions to the imaginary part of {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) are presented over a broad energy range. It is found that the small energy gap semiconductor CdGeAs{sub 2} has larger values of {epsilon}{sub 1}(0) and {chi}{sub 312}{sup (2)}(0) than other chalcopyrite structures. - Graphical abstract: Calculated total imaginary part of {chi}{sub 312}{sup (2)}(-2{omega};{omega},{omega}) spectra along with the intra-(2{omega})/(1{omega}) and inter-(2{omega})/(1{omega}) band contributions. Highlights: Black-Right-Pointing-Pointer We find that the charge density around the cation Cd of CdGeAs{sub 2} is spherical. Black-Right-Pointing-Pointer We do not have to rely on experimental gap to determine the self-energy. Black-Right-Pointing-Pointer It is the first time we have calculated the SHG susceptibility using pseudopotential plane-wave. Black-Right-Pointing-Pointer The SHG susceptibility beyond zero frequency was calculated.

  12. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

    SciTech Connect

    DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng; Wu, Xifan; Car, Roberto

    2014-08-28

    In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H{sub 2}O){sub 128} significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, S{sub OO}(Q), and corresponding oxygen-oxygen radial distribution function, g{sub OO}(r), that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of a hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions. This increasingly more accurate description of the underlying hydrogen bond network in liquid water also yields higher-order correlation functions, such as the oxygen-oxygen-oxygen triplet angular distribution, P{sub OOO}(θ), and therefore the degree of local tetrahedrality, as well as electrostatic properties, such as the effective molecular dipole moment, that are in much better agreement with experiment.

  13. Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions

    SciTech Connect

    Legrain, F.; Manzhos, S.; Malyi, O. I.; Persson, C.

    2015-11-28

    We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between α and β Sn. Mg doping at low concentration is found to stabilize the β phase. On the contrary, Li and Na doping is shown to reverse the stability of the phases at room temperature: Li/Na-doped α-Sn is more stable than Li/Na-doped β-Sn up to a temperature of around 380/400 K. This may rationalize the formation of α-Sn upon lithiation and delithiation of β-Sn anodes reported in experimental studies. The changes in phase stability with Li/Na/Mg doping are directly related to the intercalation energies of Li/Na/Mg in one phase versus the other: at 300 K, Li/Na is easier intercalated in α-Sn (−0.37/−0.08 eV) than in β-Sn (0.06/0.49 eV), while Mg intercalation energy is, although positive (i.e., unfavored intercalation), lower in β-Sn (0.53 eV) than in α-Sn (0.66 eV). The temperature effect is found to affect significantly the intercalation energy, by up to 0.13 eV at 300 K. Analysis of diffusion barriers shows that Li, Na, and Mg diffusion in β-Sn is anisotropic with migration barriers along the (001) direction (respectively, 0.01, 0.22, and 0.07 eV) significantly lower than those in α-Sn (respectively, 0.20, 0.52, and 0.40 eV)

  14. The development of explosions in axisymmetric ab initio core-collapse supernova simulations of 12–25 M⊙ stars

    DOE PAGES [OSTI]

    Bruenn, Stephen W.; Lentz, Eric J.; Hix, William Raphael; Mezzacappa, Anthony; Harris, James Austin; Messer, O. E. Bronson; Endeve, Eirik; Blondin, John M.; Chertkow, Merek Austin; Lingerfelt, Eric J.; et al

    2016-02-16

    We present four ab initio axisymmetric core-collapse supernova simulations initiated from 12, 15, 20, and 25 M⊙ zero-age main sequence progenitors. All of the simulations yield explosions and have been evolved for at least 1.2 s after core bounce and 1 s after material first becomes unbound. These simulations were computed with our Chimera code employing RbR spectral neutrino transport, special and general relativistic transport effects, and state-of-the-art neutrino interactions. Continuing the evolution beyond 1 s after core bounce allows the explosions to develop more fully and the processes involved in powering the explosions to become more clearly evident. Wemore » compute explosion energy estimates, including the negative gravitational binding energy of the stellar envelope outside the expanding shock, of 0.34, 0.88, 0.38, and 0.70 Bethe (B ≡ 1051 erg) and increasing at 0.03, 0.15, 0.19, and 0.52 BS–1, respectively, for the 12, 15, 20, and 25 M⊙ models at the endpoint of this report. We examine the growth of the explosion energy in our models through detailed analyses of the energy sources and flows. We discuss how the explosion energies may be subject to stochastic variations as exemplfied by the effect of the explosion geometry of the 20 M⊙ model in reducing its explosion energy. We compute the proto-neutron star masses and kick velocities. In conclusion, we compare our results for the explosion energies and ejected 56Ni masses against some observational standards despite the large error bars in both models and observations.« less

  15. Photoelectron Spectroscopy and Ab Initio Study of the Structure and Bonding in A17N- and A17N

    SciTech Connect

    Averkiev, Boris B.; Call, Seth; Boldyrev, Alexander I.; Wang, Leiming; Huang, Wei; Wang, Lai S.

    2008-03-06

    The electronic and geometrical structures of Al7N– are investigated using photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of Al7N– have been obtained at three photon energies with seven resolved spectral features at 193 nm. The spectral features of Al7N– are relatively broad, in particular for the ground state transition, indicating a large geometrical change from the ground state of Al7N– to that of Al7N. The ground state vertical detachment energy is measured to be 2.71 eV, whereas only an upper limit of ~1.9 eV can be estimated for the ground state adiabatic detachment energy due to the broad detachment band. Global minimum searches for A7N– and Al7N are performed using several theoretical methods. Vertical electron detachment energies are calculated using three different methods for the lowest energy structure and compared with the experimental data. Excellent agreement is observed between the calculated results and the experimental data. The global minimum structure of Al7N– is found to possess C3v symmetry, which can be viewed as an Al atom capping a face of a N-centered Al6N octahedron. However, in the ground state of Al7N the capping Al atom pushes in to form a bond with the central N atom, significantly expanding the three neighboring Al atoms. Thus, even though Al7N still possesses C3v symmetry, it is better viewed as a N coordinated by seven Al atoms in a cage-like structure. The chemical bonding in Al7N– is discussed on the basis of molecular orbital and natural bond analyses.

  16. WISEP J004701.06+680352.1: AN INTERMEDIATE SURFACE GRAVITY, DUSTY BROWN DWARF IN THE AB DOR MOVING GROUP

    SciTech Connect

    Gizis, John E.; Allers, Katelyn N.; Liu, Michael C.; Harris, Hugh C.; Faherty, Jacqueline K.; Burgasser, Adam J.; Kirkpatrick, J. Davy

    2015-02-01

    We present spectroscopy, astrometry, and photometry of the brown dwarf WISEP J004701.06+680352.1 (W0047+68), an unusually red field L dwarf at a distance of 12.2 ± 0.4 pc. The three-dimensional space motion identifies it as a member of the AB Dor Moving Group, an identification supported by our classification of W0047+68 as intermediate surface gravity (INT-G) using the Allers and Liu near-infrared classification system. This moving group membership implies near-solar metallicity, age ∼100-125 Myr, M ≈ 0.018 M {sub ☉}, and log g ≈ 4.5; the thick condensate clouds needed to explain the infrared spectrum are, therefore, a result of surface gravity that is lower than that of ordinary field brown dwarfs. From the observed luminosity and evolutionary model radius, we find T {sub eff} ≈ 1300 K, a temperature normally associated with early T dwarfs. Thick clouds are also used to explain the spectral properties of directly imaged giant planets, and we discuss the successes and challenges for such substellar models in matching the observed optical and infrared spectra. W0047+68 shows that cloud thickness is more sensitive to intermediate surface gravity than in most models. We also present a trigonometric parallax of the dusty L6 dwarf 2MASS J21481628+4003593. It lies at 8.060 ± 0.036 parsecs; its astrometry is consistent with the view that it is older and metal-rich.

  17. Rotational study of the CH{sub 4}–CO complex: Millimeter-wave measurements and ab initio calculations

    SciTech Connect

    Surin, L. A.; Tarabukin, I. V.; Panfilov, V. A.; Schlemmer, S.; Kalugina, Y. N.; Faure, A.; Rist, C.; Avoird, A. van der

    2015-10-21

    The rotational spectrum of the van der Waals complex CH{sub 4}–CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 110–145 GHz. Newly observed and assigned transitions belong to the K = 2–1 subband correlating with the rotationless j{sub CH4} = 0 ground state and the K = 2–1 and K = 0–1 subbands correlating with the j{sub CH4} = 2 excited state of free methane. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the CH{sub 4}–CO complex. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of CH{sub 4}–CO have been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations [CCSD(T)-F12a] and an augmented correlation-consistent triple zeta (aVTZ) basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the CH{sub 4} face closest to the CO subunit and binding energy D{sub e} = 177.82 cm{sup −1}. The bound rovibrational levels of the CH{sub 4}–CO complex were calculated for total angular momentum J = 0–6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D{sub 0} are 91.32, 94.46, and 104.21 cm{sup −1} for A (j{sub CH4} = 0), F (j{sub CH4} = 1), and E (j{sub CH4} = 2) nuclear spin modifications of CH{sub 4}–CO, respectively.

  18. Submitting MIGS, MIMS, MIENS Information to EMBL and Standards and the Sequencing Pipelines of the Gordon and Betty Moore Foundation (GSC8 Meeting)

    ScienceCinema

    Vaughan, Bob [EMBL; Kaye, Jon [Gordon and Betty Moore Foundation

    2016-07-12

    The Genomic Standards Consortium was formed in September 2005. It is an international, open-membership working body which promotes standardization in the description of genomes and the exchange and integration of genomic data. The 2009 meeting was an activity of a five-year funding "Research Coordination Network" from the National Science Foundation and was organized held at the DOE Joint Genome Institute with organizational support provided by the JGI and by the University of California - San Diego. Bob Vaughan of EMBL on submitting MIGS/MIMS/MIENS information to EMBL-EBI's system, followed by a brief talk from Jon Kaye of the Gordon and Betty Moore Foundation on standards and the foundation's sequencing pipelines at the Genomic Standards Consortium's 8th meeting at the DOE JGI in Walnut Creek, Calif. on Sept. 9, 2009

  19. oganesian1_ab

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

    SUPER H EAVY E LEMENTS Academician P rofessor Y uri O ganessian JJINR, D ubna, R ussian F ederationCyclotron I nstitute, T AMU Summary A s eries o f 5 l ectures i s d evoted t o o...

  20. abs_tamu.dvi

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

    The thermal evolution of some thermodynamic properties of the nuclear surface like its thermody- namic potential energy, entropy and the symmetry free energy are examined for both ...

  1. abs.published.pdf

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

  2. abs.submitted.pdf

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

  3. abs_tamu.dvi

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

    Thermal properties of nuclear surface Debades Bandyopadhyay Astroparticle Physics and Cosmology Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata-700064, India Abstract The thermal evolution of some thermodynamic properties of the nuclear surface like its thermody- namic potential energy, entropy and the symmetry free energy are examined for both semi-infinite nuclear matter and finite nuclei. Three Skyrme interactions, namely, SkM, SLy4 and SK255 are used for the

  4. oganesian1_ab

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

    SUPER H EAVY E LEMENTS Academician P rofessor Y uri O ganessian JJINR, D ubna, R ussian F ederation/Cyclotron I nstitute, T AMU Summary A s eries o f 5 l ectures i s d evoted t o o ne o f t he m ost f undamental p roblems o f m odern p hysics, n uclear chemistry and astrophysics - the problem of existence of hypothetical super heavy elements. Experimental s tudies o f t he p ast 1 5 y ears l ed t o a d iscovery o f s o---called " Island o f s tability" o f n eutron--- rich nuclei,

  5. Focus group discussions among owners and non-owners of ground source heat pumps

    SciTech Connect

    Roberson, B.F.

    1988-07-01

    This research was sponsored by the Office of Buildings and Community Systems and conducted by the Pacific Northwest Laboratory as part of an ongoing effort to enhance the commercial use of federally developed technology. Federal dollars have supported research on the development of ground source heat pumps (GSHP) for several years. Though several companies currently sell GSHP's for residential use, their share of the total heating and air conditioning business remains less than one percent. Large manufacturing companies with national distribution have not yet added GSHP equipment to their product line. GSHP's use only about one half (Braud 1987) to one third (Bose 1987) of the energy needed to operate conventional furnaces and air conditioners. Consequently, a high level of market penetration by the GSHP offers direct benefits to both utility companies and individual users of the systems. Widespread use of these highly efficient systems will reduce both total energy consupmtion, and problems associated with high levels of energy use during peak periods. This will allow utility companies to delay capital expenditures for new facilities to meet the growing energy demand during peak periods. The cost effective use of electricity also reduces the likelihood of homeowners switching to a different fuel source for heating. 5 refs.

  6. TO: FILE GiR FROM: SUBJECT: I OWNER(S) Past: Current:

    Office of Legacy Management (LM)

    - '-'-k. FECMED INVOLVE%ENr AT SITE --.---....---....+ Control ---% Health Physics Protec G AECMED managed operations q t Little or None ci AECMED respansible far ...

  7. Study Finds DOE-Funded Research in Energy Storage Provides a Vital Foundation for Success of Today's Hybrid and Electric Vehicles

    Energy.gov [DOE]

    This report discusses a study that found that U.S. Department of Energy-funded research in energy storage provides a vital foundation for the success of today's hybrid and electric vehicles. The study is from the DOE's Office of Planning, Budget and Analysis, Office of Energy Efficiency and Renewable Energy.

  8. Foundational Report Series. Advanced Distribution management Systems for Grid Modernization (Importance of DMS for Distribution Grid Modernization)

    SciTech Connect

    Wang, Jianhui

    2015-09-01

    Grid modernization is transforming the operation and management of electric distribution systems from manual, paper-driven business processes to electronic, computer-assisted decisionmaking. At the center of this business transformation is the distribution management system (DMS), which provides a foundation from which optimal levels of performance can be achieved in an increasingly complex business and operating environment. Electric distribution utilities are facing many new challenges that are dramatically increasing the complexity of operating and managing the electric distribution system: growing customer expectations for service reliability and power quality, pressure to achieve better efficiency and utilization of existing distribution system assets, and reduction of greenhouse gas emissions by accommodating high penetration levels of distributed generating resources powered by renewable energy sources (wind, solar, etc.). Recent “storm of the century” events in the northeastern United States and the lengthy power outages and customer hardships that followed have greatly elevated the need to make power delivery systems more resilient to major storm events and to provide a more effective electric utility response during such regional power grid emergencies. Despite these newly emerging challenges for electric distribution system operators, only a small percentage of electric utilities have actually implemented a DMS. This paper discusses reasons why a DMS is needed and why the DMS may emerge as a mission-critical system that will soon be considered essential as electric utilities roll out their grid modernization strategies.

  9. DiscoverE Foundation

    National Nuclear Security Administration (NNSA)

    9%2A en Sandia's Greg White chosen as a New Face of Engineering 2014 http:nnsa.energy.govblogsandia%E2%80%99s-greg-white-chosen-new-face-engineering-2014

    Sandia National...

  10. Foundations of VISAR analysis.

    SciTech Connect

    Dolan, Daniel H.

    2006-06-01

    The Velocity Interferometer System for Any Reflector (VISAR) is a widely used diagnostic at Sandia National Laboratories. Although the operating principles of the VISAR are well established, recently deployed systems (such as the fast push-pull and air delay VISAR) require more careful consideration, and many common assumptions about VISAR are coming into question. This report presents a comprehensive review of VISAR analysis to address these issues. Detailed treatment of several interferometer configurations is given to identify important aspects of the operation and characterization of VISAR systems. The calculation of velocity from interferometer measurements is also described. The goal is to derive the standard VISAR analysis relationships, indicate when these relationships are valid, and provide alternative methods when the standard analysis fails.

  11. In-111 chelate conjugates of human transferrin (HTr) and mouse monoclonal anti human transferrin receptor antibody (. cap alpha. HTrR MoAb) for tumor imaging

    SciTech Connect

    Goodwin, D.A.; Meares, C.F.; Diamanti, C.I.; McCall, M.; McTigue, M.; Torti, F.; Martin, B.

    1984-01-01

    At least one of the major pathways of uptake of the commonly used tumor scanning agent Ga-67 is via the transferrin receptor. This suggested the use of stably radio-labeled HTr, and ..cap alpha..HTrR MoAb for tumor imaging in humans. HTr and mouse ..cap alpha..HTrR MoAb were alkylated with 1-(parabromacetamidobenzyl)-EDTA. The mM Alkylproteins, approx. =1 chelate/molecule were labeled with 1-3 mCi In-111 citrate pH/sub 5/ (Sp Act approx. = 100-300 Ci/m mole). Images were made 24 hours after 1 mCi IV and in some patients blood levels, urine excretion and digitized whole body scans were obtained at 1, 24,48 and 96 hours post injection. Ten patients with biopsy proven prostate cancer were studied with In-111 HTr, and four with In-111 ..cap alpha.. HTrR MoAb; all had positive mets on bone scan. In-111 HTr persisted in the circulation with a T1/2 of approx. = four days, approx. = 5%/day being excreted in the urine, to a total of approx. = 60% in 21 days. Nine of ten scans were false negative due to the high blood background. In-111 ..cap alpha..HTrR disappeared rapidly from the blood; with most in the bone marrow at 24 hours. ROI analysis of three patients showed whole body 94% at 24 hours, 89% at 48 hours, and 82% at 96 hours (T1/2 = 10.7 days); liver 19% at 1 hour, 25% at 24 hours, and 21% at 96 hours; spleen 3% at 1 hour, 8% at 24 hours, 7.3% at 48 hours, and 3% at 96 hours. The high bone marrow background allowed only a few of the bone mets seen as bone scan to be visualized. Other tumor types not located in bone may be more easily seen.

  12. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    SciTech Connect

    Ribeiro, M.

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  13. Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface

    DOE PAGES [OSTI]

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH4+) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4+ and ND4+ exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm–1.

  14. Biogeochemistry of Metalliferous Peats: Sulfur Speciation and Depth Distributions of dsrAB Genes and Cd, Fe, Mn, S, and Zn in Soil Cores

    SciTech Connect

    Martinez,C.; Yanez, C.; Yoon, S.; Bruns, M.

    2007-01-01

    Spatial relationships between concentrations of Cd, Fe, Mn, S, and Zn and bacterial genes for dissimilatory sulfate reduction were studied in soils of the Manning peatland region in western New York. Peat cores were collected within a field exhibiting areas of Zn phytotoxicity, and pH and elemental concentrations were determined with depth. The oxidation states of S were estimated using S-XANES spectroscopy. Soil microbial community DNA was extracted from peat soils for ribosomal RNA intergenic spacer analysis (RISA) of diversity profiles with depth. To assess the presence of sulfate-reducing microorganisms (SRM), DNA extracts were also used as templates for PCR detection of dsrAB genes coding for dissimilatory (bi)sulfite reductase. Elemental distributions, S redox speciation, and detection of dsrAB genes varied with depth and water content. The pH of peat soils increased with depth. The highest concentrations of Zn, Cd, and S occurred at intermediate depths, whereas Mn concentrations were highest in the topmost peat layers. Iron showed a relatively uniform distribution with depth. Concentrations of redox sensitive elements, S and Mn, but not Fe, seemed to respond to variations in water content and indicated vertical redox stratification in peat cores where topmost peats were typically acidic and oxidizing and deeper peats were typically circumneutral and reducing. Even then, S-XANES analyses showed that surface peats contained >50% of the total S in reduced forms while deep peats contained generally <5% of the total S in oxidized forms. While bacterial RISA profiles of the peats were diverse, dsrAB gene detection followed redox stratification chemistry closely. For the most part, dsrAB genes were detected in deeper peats, where S accumulation was evident, while they were not detected in topmost peat layers where Mn accumulation indicated oxic conditions. Combined chemical, spectroscopic, and microbiological analyses indicated that prolonged exposure to dry

  15. Rational engineering of Geobacter sulfurreducens electron transfer components: A foundation for building improved Geobacter-based bioelectrochemical technologies

    DOE PAGES [OSTI]

    Dantas, Joana M.; Morgado, Leonor; Aklujkar, Muktak; Bruix, Marta; Londer, Yuri Y.; Schiffer, Marianne; Pokkuluri, P. Raj; Salgueiro, Carlos A.

    2015-07-30

    Multiheme cytochromes have been implicated in Geobacter sulfurreducens extracellular electron transfer (EET). These proteins are potential targets to improve EET and enhance bioremediation and electrical current production by G. sulfurreducens. However, the functional characterization of multiheme cytochromes is particularly complex due to the co-existence of several microstates in solution, connecting the fully reduced and fully oxidized states. Throughout the last decade, new strategies have been developed to characterize multiheme redox proteins functionally and structurally. These strategies were used to reveal the functional mechanism of G. sulfurreducens multiheme cytochromes and also to identify key residues in these proteins for EET. Inmore » previous studies, we set the foundations for enhancement of the EET abilities of G. sulfurreducens by characterizing a family of five triheme cytochromes (PpcA-E). These periplasmic cytochromes are implicated in electron transfer between the oxidative reactions of metabolism in the cytoplasm and the reduction of extracellular terminal electron acceptors at the cell's outer surface. The results obtained suggested that PpcA can couple e-/H+ transfer, a property that might contribute to the proton electrochemical gradient across the cytoplasmic membrane for metabolic energy production. The structural and functional properties of PpcA were characterized in detail and used for rational design of a family of 23 single site PpcA mutants. In this review, we summarize the functional characterization of the native and mutant proteins. Mutants that retain the mechanistic features of PpcA and adopt preferential e-/H+ transfer pathways at lower reduction potential values compared to the wild-type protein were selected for in vivo studies as the best candidates to increase the electron transfer rate of G. sulfurreducens. For the first time G. sulfurreducens strains have been manipulated by the introduction of mutant forms of

  16. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

    SciTech Connect

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  17. Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF{sub 6} molecules, X = S, Se, Te, Mo, and W

    SciTech Connect

    Ruud, Kenneth; Demissie, Taye B.; Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 ; Jaszuński, Michał

    2014-05-21

    We present an analysis of the spin–rotation and absolute shielding constants of XF{sub 6} molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin–rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuclei. In most cases, incorporating the computed relativistic corrections significantly improves the agreement between our results and the well-established experimental values for the isotropic spin–rotation constants and their anisotropic components. This suggests that also for the other molecules, for which accurate and reliable experimental data are not available, reliable values of spin–rotation and absolute shielding constants were determined combining ab initio and relativistic DFT calculations. For the heavy nuclei, the breakdown of the relationship between the spin–rotation constant and the paramagnetic contribution to the shielding constant, due to relativistic effects, causes a significant error in the total absolute shielding constants.

  18. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    SciTech Connect

    Kishi, Ryohei; Fujii, Hiroaki; Minami, Takuya; Shigeta, Yasuteru; Nakano, Masayoshi

    2015-01-22

    In this study, we apply the ab initio molecular orbital - configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

  19. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

    SciTech Connect

    Ivanov, Sergei D. Grant, Ian M.; Marx, Dominik

    2015-09-28

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

  20. A Zinc-Finger-Family Transcription Factor, AbVf19, Is Required for the Induction of a Gene Subset Important for Virulence in Alternaria brassicicola

    SciTech Connect

    Srivastava, Akhil; Ohm, Robin A.; Oxiles, Lindsay; Brooks, Fred; Lawrence, Christopher B.; Grigoriev, Igor V.; Cho, Yangrae

    2011-10-26

    Alternaria brassicicola is a successful saprophyte and necrotrophic plant pathogen with a broad host range within the family Brassicaceae. It produces secondary metabolites that marginally affect virulence. Cell wall degrading enzymes (CDWE) have been considered important for pathogenesis but none of them individually have been identified as significant virulence factors in A. brassicicola. In this study, knockout mutants of a gene, AbVf19, were created and produced considerably smaller lesions than the wild type on inoculated host plants. The presence of tandem zinc-finger domains in the predicted amino acid sequence and nuclear localization of AbVf19- reporter protein suggested that it was a transcription factor. Gene expression comparisons using RNA-seq identified 74 genes being downregulated in the mutant during a late stage of infection. Among the 74 downregulated genes, 28 were putative CWDE genes. These were hydrolytic enzyme genes that composed a small fraction of genes within each family of cellulases, pectinases, cutinases, and proteinases. The mutants grew slower than the wild type on an axenic medium with pectin as a major carbon source. This study demonstrated the existence and the importance of a transcription factor that regulates a suite of genes that are important for decomposing and utilizing plant material during the late stage of plant infection.

  1. The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

    SciTech Connect

    Brehm, John A. Bennett, Joseph W.; Schoenberg, Michael Rutenberg; Grinberg, Ilya; Rappe, Andrew M.

    2014-06-14

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

  2. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +}

    SciTech Connect

    Li, Y. Q.; Zhang, P. Y.; Han, K. L.

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH{sub 2}{sup +} by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH{sup +}(X{sup 1}Σ{sup +})+H({sup 2}S)→C{sup +}({sup 2}P)+H{sub 2}(X{sup 1}Σ{sub g}{sup +}) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C{sup +}/H containing systems.

  3. Teichert Aggregates | Open Energy Information

    OpenEI (Open Energy Information) [EERE & EIA]

    Wind Facility Status In Service Owner Teichert Aggregates Developer Foundation Windpower Energy Purchaser Teichert Aggregates Location South of Tracy CA Coordinates...

  4. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations

    SciTech Connect

    Li, Zi; Li, Chuanying; Wang, Cong; Zhang, Ping; Kang, Wei

    2015-11-15

    Ultrafast laser experiments on metals usually induce a high electron temperature and a low ion temperature and, thus, an energy relaxation process. The electron heat capacity and electron-phonon coupling factor are crucial thermal quantities to describe this process. We perform ab initio theoretical studies to determine these thermal quantities and their dependence on density and electron temperature for the metals aluminum and beryllium. The heat capacity shows an approximately linear dependence on the temperature, similar to free electron gas, and the compression only slightly affects the capacity. The electron-phonon coupling factor increases with both temperature and density, and the change observed for beryllium is more obvious than that for aluminum. The connections between thermal quantities and electronic/atomic structures are discussed in detail, and the different behaviors of aluminum and beryllium are well explained.

  5. Study of the thermodynamic properties of CeO{sub 2} from ab initio calculations: The effect of phonon-phonon interaction

    SciTech Connect

    Niu, Zhen-Wei; Zeng, Zhao-Yi; Hu, Cui-E; Cai, Ling-Cang; Chen, Xiang-Rong

    2015-01-07

    The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.

  6. Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

    DOE PAGES [OSTI]

    Liu, Lihong; Liu, Jian; Martinez, Todd J.

    2015-12-17

    Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

  7. RESOLVED NEAR-INFRARED SPECTROSCOPY OF WISE J104915.57-531906.1AB: A FLUX-REVERSAL BINARY AT THE L DWARF/T DWARF TRANSITION

    SciTech Connect

    Burgasser, Adam J.; Sheppard, Scott S.; Luhman, K. L.

    2013-08-01

    We report resolved near-infrared spectroscopy and photometry of the recently identified brown dwarf binary WISE J104915.57-531906.1AB, located 2.02 {+-} 0.15 pc from the Sun. Low-resolution spectral data from Magellan/FIRE and IRTF/SpeX reveal strong H{sub 2}O and CO absorption features in the spectra of both components, while the secondary also exhibits weak CH{sub 4} absorption at 1.6 {mu}m and 2.2 {mu}m. Spectral indices and comparison to low-resolution spectral standards indicate component types of L7.5 and T0.5 {+-} 1, the former consistent with the optical classification of the primary. Both sources also have unusually red spectral energy distributions for their spectral types, which we attribute to enhanced condensate opacity (thick clouds). Relative photometry reveals a flux reversal between the J and K bands, with the T dwarf component being brighter in the 0.95-1.3 {mu}m region ({Delta}J = -0.31 {+-} 0.05). As with other L/T transition binaries, this reversal likely reflects the depletion of condensate opacity in the T dwarf, with the contrast enhanced by the thick clouds present in the photosphere of the L dwarf primary. The 1 {mu}m flux from the T dwarf most likely emerges from gaps in its cloud layer, as suggested by the significant optical variability detected from this source by Gillon et al. Component mass measurements of the WISE J1049-5319AB system through astrometric and component radial velocity monitoring may resolve the current debate as to whether the loss of photospheric condensate clouds at the L dwarf/T dwarf boundary is a slow or rapid process, a conceivable endeavor given its proximity, brightness, small separation (3.1 {+-} 0.3 AU), and reasonable orbital period (20-30 yr)

  8. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

    DOE PAGES [OSTI]

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore »B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  9. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

    DOE PAGES [OSTI]

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore » B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  10. Study Finds DOE-Funded Research in Energy Storage Provides a Vital Foundation for Success of Today's Hybrid and Electric Vehicles

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

    r ams Number of Citations Office of Planning, Budget and Analysis U.S. Department of Energy * Office of Energy Efficiency and Renewable Energy May 2 0 0 9 � EERERe eS d y B - De mo at gRe sAc h i db y EERE e v e t l s u i n t n sr if re t u i v t t r o s p e c Study Finds DOE-funded Research in Energy Storage Provides a Vital Foundation for Success of Today's Hybrid & Electric Vehicles ‹ Hybrid and electric vehicles are showing great developmental and commercial market progress. ‹

  11. In search of the X{sub 2}BO and X{sub 2}BS (X = H, F) free radicals: Ab initio studies of their spectroscopic signatures

    SciTech Connect

    Clouthier, Dennis J.

    2014-12-28

    The F{sub 2}BO free radical is a known, although little studied, species but similar X{sub 2}BY (X = H, D, F; Y = O, S) molecules are largely unknown. High level ab initio methods have been used to predict the molecular structures, vibrational frequencies (in cm{sup −1}), and relative energies of the ground and first two excited electronic states of these free radicals, as an aid to their eventual spectroscopic identification. The chosen theoretical methods and basis sets were tested on F{sub 2}BO and found to give good agreement with the known experimental quantities. In particular, complete basis set extrapolations of coupled-cluster single and doubles with perturbative triple excitations/aug-cc-pVXZ (X = 3, 4, 5) energies gave excellent electronic term values, due to small changes in geometry between states and the lack of significant multireference character in the wavefunctions. The radicals are found to have planar C{sub 2v} geometries in the X{sup ~2}B{sub 2} ground state, the low-lying A{sup ~2}B{sub 1} first excited state, and the higher B{sup ~2}A{sub 1} state. Some of these radicals have very small ground state dipole moments hindering microwave measurements. Infrared studies in matrices or in the gas phase may be possible although the fundamentals of H{sub 2}BO and H{sub 2}BS are quite weak. The most promising method of identifying these species in the gas phase appears to be absorption or laser-induced fluorescence spectroscopy through the allowed B{sup ~}-X{sup ~} transitions which occur in the visible-near UV region of the electromagnetic spectrum. The ab initio results have been used to calculate the Franck-Condon profiles of the absorption and emission spectra, and the rotational structure of the B{sup ~}-X{sup ~}0{sub 0}{sup 0} bands has been simulated. The calculated single vibronic level emission spectra provide a unique, readily recognizable fingerprint of each particular radical, facilitating the experimental identification of new X{sub 2}BY

  12. Exploring electrical conductivity anomalies across the martensite transition in Fe{sub 7}Pd{sub 3} ferromagnetic shape memory alloys: Experiments and ab-initio calculations

    SciTech Connect

    Arabi-Hashemi, A.; Mayr, S. G.

    2015-03-02

    Conductivity in Fe{sub 7}Pd{sub 3} is characterized by an anomalous increase when traversing the facecenteredcubic (fcc) austenite to facecenteredtetragonal (fct) martensite transition, contrary to most other conventional and ferromagnetic shape memory alloys. Experiments on molecular beamepitaxygrown single crystals indicate a resistivity change of ?20% during the transformation on top of a quadratic temperature dependence reaching up to room temperature. The physical foundations of residual resistivity changes along the full Bain path are addressed by a Kubo Greenwood approach within the framework of density functional theory. To do so, a concept to reliably extract the DC conductivities is proposed that yields reproducible results consistent with experiments. Finding that conductivity peaks in the fct phase, we identify a large density of states paired with high velocities at the Fermi level in the majority spin subbands in presence of minimum sd electron scattering as underlying physical origin.

  13. Unified ab initio approach to bound and unbound states: No-core shell model with continuum and its application to 7He

    DOE PAGES [OSTI]

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-03-26

    In this study, we introduce a unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model (NCSM), a bound-state technique, with the no-core shell model/resonating group method (NCSM/RGM), a nuclear scattering technique. This new ab initio method, no-core shell model with continuum (NCSMC), leads to convergence properties superior to either NCSM or NCSM/RGM while providing a balanced approach to different classes of states. In the NCSMC, the ansatz for the many-nucleon wave function includes (i) a square-integrable A-nucleon component expanded in a complete harmonic oscillator basis and (ii) a binary-cluster component with asymptoticmore » boundary conditions that can properly describe weakly bound states, resonances, and scattering. The Schrödinger equation is transformed into a system of coupled-channel integral-differential equations that we solve using a modified microscopic R-matrix formalism within a Lagrange mesh basis. We demonstrate the usefulness of the approach by investigating the unbound 7He nucleus.« less

  14. Simulations of the quart (101-bar1)/water interface: A comparison of classical force fields, ab initi molecular dynamics, and x-ray reflectivity experiments.

    SciTech Connect

    Skelton, Adam; Fenter, Paul; Kubicki, James D.; Wesolowski, David J; Cummings, Peter T

    2011-01-01

    Classical molecular dynamics (CMD) simulations of the (1011) surface of quartz interacting with bulk liquid water are performed using three different classical force fields, Lopes et al., ClayFF, and CHARMM water contact angle (CWCA), and compared to ab initio molecular dynamics (AIMD) and X-ray reflectivity (XR) results. The axial densities of the water and surface atoms normal to the surface are calculated and compared to previous XR experiments. Favorable agreement is shown for all the force fields with respect to the position of the water atoms. Analyses such as the radial distribution functions between water and hydroxyl atoms and the average cosine of the angle between the water dipole vector and the normal of the surface are also calculated for each force field. Significant differences are found between the different force fields from such analyses, indicating differing descriptions of the structured water in the near vicinity of the surface. AIMD simulations are also performed to obtain the water and hydroxyl structure for comparison among the predictions of the three classical force fields to better understand which force field is most accurate. It is shown that ClayFF exhibits the best agreement with the AIMD simulations for water hydroxyl radial distribution functions, suggesting that ClayFF treats the hydrogen bonding more accurately.

  15. AB INITIO EQUATIONS OF STATE FOR HYDROGEN (H-REOS.3) AND HELIUM (He-REOS.3) AND THEIR IMPLICATIONS FOR THE INTERIOR OF BROWN DWARFS

    SciTech Connect

    Becker, Andreas; Lorenzen, Winfried; Schttler, Manuel; Redmer, Ronald; Fortney, Jonathan J.; Nettelmann, Nadine

    2015-01-01

    We present new equations of state (EOSs) for hydrogen and helium covering a wide range of temperatures from 60 K to 10{sup 7} K and densities from 10{sup 10} g cm{sup 3} to 10{sup 3} g cm{sup 3}. They include an extended set of ab initio EOS data for the strongly correlated quantum regime with an accurate connection to data derived from other approaches for the neighboring regions. We compare linear mixing isotherms based on our EOS tables with available real mixture data. A first important astrophysical application of this new EOS data is the calculation of interior models for Jupiter and comparison with recent results. Second, mass-radius relations are calculated for Brown Dwarfs (BDs) which we compare with predictions derived from the widely used EOS of Saumon, Chabrier, and van Horn. Furthermore, we calculate interior models for typical BDs with different masses, namely, Corot-3b, Gliese-229b, and Corot-15b, and the giant planet KOI-889b. The predictions for the central pressures and densities differ by up to 10% dependent on the EOS used. Our EOS tables are made available in the supplemental material of this paper.

  16. WEATHER ON THE NEAREST BROWN DWARFS: RESOLVED SIMULTANEOUS MULTI-WAVELENGTH VARIABILITY MONITORING OF WISE J104915.57531906.1AB

    SciTech Connect

    Biller, Beth A.; Crossfield, Ian J. M.; Mancini, Luigi; Ciceri, Simona; Kopytova, Taisiya G.; Bonnefoy, Mickal; Deacon, Niall R.; Schlieder, Joshua E.; Buenzli, Esther; Brandner, Wolfgang; Bailer-Jones, Coryn A. L.; Henning, Thomas; Goldman, Bertrand; Southworth, John; Allard, France; Homeier, Derek; Freytag, Bernd; Greiner, Jochen

    2013-11-20

    We present two epochs of MPG/ESO 2.2m GROND simultaneous six-band (r'i'z' JHK) photometric monitoring of the closest known L/T transition brown dwarf binary WISE J104915.57531906.1AB. We report here the first resolved variability monitoring of both the T0.5 and L7.5 components. We obtained 4 hr of focused observations on the night of 2013 April 22 (UT), as well as 4 hr of defocused (unresolved) observations on the night of 2013 April 16 (UT). We note a number of robust trends in our light curves. The r' and i' light curves appear to be anti-correlated with z' and H for the T0.5 component and in the unresolved light curve. In the defocused dataset, J appears correlated with z' and H and anti-correlated with r' and i', while in the focused dataset we measure no variability for J at the level of our photometric precision, likely due to evolving weather phenomena. In our focused T0.5 component light curve, the K band light curve displays a significant phase offset relative to both H and z'. We argue that the measured phase offsets are correlated with atmospheric pressure probed at each band, as estimated from one-dimensional atmospheric models. We also report low-amplitude variability in i' and z' intrinsic to the L7.5 component.

  17. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

    DOE PAGES [OSTI]

    Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

    2016-02-01

    Comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons < 0,0,12,0 > is dominant, and in the Cu-rich one the distorted icosahedral orders, especially < 0,2,8,2 > and < 0,2,8,1 >, are prominent. And the < 0,2,8,2 > polyhedra in Cu50Zr45Al5more » MG mainly originate from Al-centered clusters, while the < 0,0,12,0 > in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. Lastly, the relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.« less

  18. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

    DOE PAGES [OSTI]

    Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

    2016-02-01

    In this study, comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons <0,0,12,0> is dominant, and in the Cu-rich one the distorted icosahedral orders, especially <0,2,8,2> and <0,2,8,1>, are prominent. And the <0,2,8,2> polyhedra in Cu50Zr45Al5 MG mainly originate from Al-centeredmore » clusters, while the <0,0,12,0> in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.« less

  19. Ab Initio Study of the Wolff Rearrangement of C6H40 Intermediate in the Gas Phase

    SciTech Connect

    Borisov, Yurii A.; Garrett, Bruce C.; Feller, David F.

    1999-09-30

    Ab initio calculations of the geometry and reactivity of 1,2-ketocarbene C6H4O as an intermediate in organic reactions were performed using the second-order Møller-Plesset (MP2) perturbation theory in the 6-311G* basis set. Only the singlet state of the intermediate was considered. An oxirene-like structure (6) with a six-membered ring and a ketene-like structure (5) with a five-membered ring were localized on the potential energy surface. Attempts to locate a quinone type structure characteristic of aliphatic ketocarbenes failed. The energy of structure5 is -70 kcal mol-1 lower than that of structure 6. Harmonic frequencies and intensities of normal vibrations in the IR spectra of6 and5 were calculated. The activation energy of the Wolff rearrangement 6→5 was estimated at 12.5 kcal mol-1. The geometry of the transition state of this reaction resembles the quinone-like structure.

  20. Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

    DOE PAGES [OSTI]

    Xin, Xukai; Li, Bo; Jung, Jaehan; Yoon, Young Jun; Biswas, Rana; Lin, Zhiqun

    2014-07-24

    Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes on localized orbitalmore » basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO2 occurring via the strong bonding between the conduction bands of QDs and TiO2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.« less