National Library of Energy BETA

Sample records for galena abs alaskan

  1. MHK Projects/Galena ABS Alaskan | Open Energy Information

    Open Energy Info (EERE)

    Devices Deployed 1 Main Overseeing Organization New Energy Corporation Project Licensing Environmental Monitoring and Mitigation Efforts See Tethys << Return to the MHK database...

  2. Galena Electric Utility | Open Energy Information

    Open Energy Info (EERE)

    Name: Galena Electric Utility Place: Alaska Phone Number: (907) 656-1301 Website: www.ci.galena.ak.usindex.asp? Outage Hotline: (907) 656-1503 AFTER HOURS References: EIA Form...

  3. Galena Electric Power A Situational Analysis

    SciTech Connect (OSTI)

    Robert E. Chaney; Stephen G. Colt; Ronald A. Johnson; Richard W. Wiles; Gregory J. White

    2008-12-31

    The purpose of the investigation is to compare the economics of various electrical power generation options for the City of Galena. Options were assessed over a 30-year project period, beginning in 2010, and the final results were compared on the basis of residential customer electric rates ($/kWh). Galena's electric utility currently generates power using internal combustion diesel engines and generator sets. Nearby, there is an exposed coal seam, which might provide fuel for a power plant. Contributions to the energy mix might come from solar, municipal solid waste, or wood. The City has also been approached by Toshiba, Inc., as a demonstration site for a small (Model 4S) nuclear reactor power plant. The Yukon River is possibly a site for in-river turbines for hydroelectric power. This report summarizes the comparative economics of various energy supply options. This report covers: (1) thermal and electric load profiles for Galena; (2) technologies and resources available to meet or exceed those loads; (3) uses for any extra power produced by these options; (4) environmental and permitting issues and then; and (5) the overall economics of each of the primary energy options.

  4. Remote Alaskan Communities Energy

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

    Remote Alaskan Communities Energy Efficiency Competition (RACEE) Technical Assistance ... X Alaska Sea Grant Marine Advisory Program Seafood processor plant energy audits, ...

  5. Remote Alaskan Communities Energy

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

    Remote Alaskan Communities Energy Efficiency Competition (RACEE) Technical Assistance Guide March 2016 2 Technical Assistance Table of Contents How to Use this Guide ......................................................... Page 2 Technical Assistance Provider Network ..........................................................Page 2 * Regional Liaisons ..........................................................Page 4 * Regional Liaison Contact List

  6. Developing Alaskan Sustainable Housing

    Broader source: Energy.gov [DOE]

    The Association of Alaska Housing Authorities is holding a 3-day training event for housing development professionals titled Developing Alaskan Sustainable Housing (DASH). This is a unique...

  7. ABS Alaskan Inc | Open Energy Information

    Open Energy Info (EERE)

    Alaska Zip: 99701 Region: United States Sector: Marine and Hydrokinetic, Solar, Wind energy Product: Solar PV, Solar thermal, Wind, Hydro, Small scale wind turbine (up to...

  8. Remote Alaskan Communities Energy Efficiency Competition Social...

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

    Remote Alaskan Communities Energy Efficiency Competition Social Media Kit Remote Alaskan Communities Energy Efficiency Competition Social Media Kit Alaska Stakeholders-Below you ...

  9. Remote Alaskan Communities Energy Efficiency Competition

    Broader source: Energy.gov [DOE]

    The U.S. Department of Energy's (DOE's) Office of Indian Energy and Office of Energy Efficiency and Renewable Energy (EERE) have issued a Notice of Technical Assistance (NOTA) to significantly accelerate efforts by remote Alaskan communities to adopt sustainable energy strategies. The Remote Alaskan Communities Energy Efficiency Competition will empower Alaskan communities and Alaska Native villages to develop effective tools to advance the use of reliable, affordable, and energy efficient solutions that are replicable throughout Alaska and other Arctic regions.

  10. Remote Alaskan Communities Energy Efficiency Competition | Department...

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

    As part of President Obama's commitment to fight climate change and assist remote Alaskan ... Media Kit For Stakeholders FACT SHEET: About RACEE DOWNLOAD: Social Media Kit ENERGY BLOG ...

  11. Remote Alaskan Communities Energy Efficiency Competition

    Broader source: Energy.gov [DOE]

    New initiative aims significantly accelerate efforts by remote Alaskan communities to adopt sustainable energy strategies, through a competitive effort to elicit the best approaches.

  12. Remote Alaskan Communities Energy Efficiency Competition | Department...

    Energy Savers [EERE]

    and potential for transformative and sustainable impacts on how the community currently ... accelerate efforts by remote Alaskan communities to adopt sustainable energy strategies. ...

  13. Categorical Exclusion Determinations: Native American and Alaskan Native Area

    Broader source: Energy.gov [DOE]

    Categorical Exclusion Determinations issued for actions in Native American and/or Alaskan Native areas.

  14. Request for Information-- Remote Alaskan Communities Energy Efficiency Competition

    Broader source: Energy.gov [DOE]

    Download the request for information on the Remote Alaskan Communities Energy Efficiency Competition.

  15. MHK Projects/Ruby ABS Alaskan | Open Energy Information

    Open Energy Info (EERE)

    Corporation Project Technology *MHK TechnologiesEnCurrent Turbine Project Licensing Environmental Monitoring and Mitigation Efforts See Tethys << Return to the MHK database...

  16. Request for Information -- Remote Alaskan Communities Energy...

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

    As part of President Obama's commitment to fight climate change and assist remote Alaskan ... Responses to the RFI may be submitted directly by email to AlaskaCompetition@hq.doe.go...

  17. River Turbine Provides Clean Energy to Remote Alaskan Village...

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

    River Turbine Provides Clean Energy to Remote Alaskan Village River Turbine Provides Clean Energy to Remote Alaskan Village August 18, 2015 - 10:36am Addthis River Turbine Provides ...

  18. Remote Alaskan Communities Energy Efficiency Competition Social Media Kit |

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

    Department of Energy Remote Alaskan Communities Energy Efficiency Competition Social Media Kit Remote Alaskan Communities Energy Efficiency Competition Social Media Kit Alaska Stakeholders-Below you will find some pre-written Facebook post suggestions for getting the word out about the Remote Alaskan Communities Energy Efficiency Competition to communities. Please check back throughout the month for more updates. RACEE Facebook Posts svs.docx (14.11 KB) More Documents & Publications FACT

  19. Remote Alaskan Communities Energy Efficiency Competition | Department of

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

    Energy Remote Alaskan Communities Energy Efficiency Competition Remote Alaskan Communities Energy Efficiency Competition February 2, 2016 5:00PM EST DOE Office of Indian Energy and Office of Energy Efficiency and Renewable Energy The U.S. Department of Energy's (DOE's) Office of Indian Energy and Office of Energy Efficiency and Renewable Energy (EERE) have issued a Notice of Technical Assistance (NOTA) to significantly accelerate efforts by remote Alaskan communities to adopt sustainable

  20. Alaskan Community Efficiency Champions Compete for Funds to Implement

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

    Energy Reduction Plans | Department of Energy Alaskan Community Efficiency Champions Compete for Funds to Implement Energy Reduction Plans Alaskan Community Efficiency Champions Compete for Funds to Implement Energy Reduction Plans June 6, 2016 - 1:08pm Addthis Alaska possesses great natural beauty, but also has some of the most expensive energy costs in the United States. The Energy Department is helping many Alaskan communities adopt more sustainable energy strategies to alleviate high

  1. Statement by Secretary Bodman Regarding Alaskan Natural Gas Contract |

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

    Department of Energy Regarding Alaskan Natural Gas Contract Statement by Secretary Bodman Regarding Alaskan Natural Gas Contract February 22, 2006 - 12:08pm Addthis DECATUR , IL - U.S. Department of Energy Secretary Samuel W. Bodman made the following statement this morning in response to reports that Alaska Gov. Frank Murkowski and Alaska North Slope natural gas producers have reached agreement on key provisions of a contract that will allow production of Alaska North Slope natural gas to

  2. Building Energy Monitoring Software Aids Native Alaskan Villages |

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

    Department of Energy Energy Monitoring Software Aids Native Alaskan Villages Building Energy Monitoring Software Aids Native Alaskan Villages March 9, 2016 - 1:08pm Addthis Energy Department financial support for Alaska is helping remote facilities like the Toksook Bay Well House to identify critical savings opportunities with energy monitoring software. Toksook Bay has a population of about 600. Energy Department financial support for Alaska is helping remote facilities like the Toksook Bay

  3. Development of Alaskan gas hydrate resources

    SciTech Connect (OSTI)

    Kamath, V.A.; Sharma, G.D.; Patil, S.L.

    1991-06-01

    The research undertaken in this project pertains to study of various techniques for production of natural gas from Alaskan gas hydrates such as, depressurization, injection of hot water, steam, brine, methanol and ethylene glycol solutions through experimental investigation of decomposition characteristics of hydrate cores. An experimental study has been conducted to measure the effective gas permeability changes as hydrates form in the sandpack and the results have been used to determine the reduction in the effective gas permeability of the sandpack as a function of hydrate saturation. A user friendly, interactive, menu-driven, numerical difference simulator has been developed to model the dissociation of natural gas hydrates in porous media with variable thermal properties. A numerical, finite element simulator has been developed to model the dissociation of hydrates during hot water injection process.

  4. Hoteliers Strike Gold with Geothermal Alaskan Resort | Department of Energy

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

    Hoteliers Strike Gold with Geothermal Alaskan Resort Hoteliers Strike Gold with Geothermal Alaskan Resort November 23, 2009 - 6:31pm Addthis Eric Barendsen Energy Technology Program Specialist, Office of Energy Efficiency and Renewable Energy What are the key facts? Bernie estimates he saves anywhere from $300,000 to $400,000 in electricity costs alone each year using geothermal power generators rather than diesel. Bernie Karl knows a gold mine when he sees one. In the 1970s, Bernie and his wife

  5. Energy Department Announces Request for Information on the Remote Alaskan Communities Energy Efficiency Competition

    Broader source: Energy.gov [DOE]

    The Energy Department announced today a Request for Information (RFI) to help shape the design of a newly proposed initiative - a Remote Alaskan Communities Energy Efficiency Competition.

  6. Modeling the Alaskan Continental Shelf waters. Final report

    SciTech Connect (OSTI)

    Liu, S.K.; Leendertse, J.J.

    1987-10-01

    This report describes a three-dimensional ocean circulation model and two dimensional stochastic weather model used to calculate hypothetical oil-spill trajectories over the Alaskan Outer Continental Shelf (OCS) areas. Special consideration is given to the movement of sea ice in areas characterized by the presence of seasonal ice, and to ice/water interaction under different current and wind conditions. Spreading, dispersion, and weathering of crude oil, and probable landfalls of trajectories are calculated under hypothetical scenarios of oil spills from tanker accidents and well blow-outs. The report also provides comparisons between simulated data on water and sea ice motion with available field observations.

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

    Open Energy Info (EERE)

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

  8. Minesto AB | Open Energy Information

    Open Energy Info (EERE)

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

  9. ABS Biodiesel | Open Energy Information

    Open Energy Info (EERE)

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

  10. Development of Alaskan gas hydrate resources. Final report

    SciTech Connect (OSTI)

    Kamath, V.A.; Sharma, G.D.; Patil, S.L.

    1991-06-01

    The research undertaken in this project pertains to study of various techniques for production of natural gas from Alaskan gas hydrates such as, depressurization, injection of hot water, steam, brine, methanol and ethylene glycol solutions through experimental investigation of decomposition characteristics of hydrate cores. An experimental study has been conducted to measure the effective gas permeability changes as hydrates form in the sandpack and the results have been used to determine the reduction in the effective gas permeability of the sandpack as a function of hydrate saturation. A user friendly, interactive, menu-driven, numerical difference simulator has been developed to model the dissociation of natural gas hydrates in porous media with variable thermal properties. A numerical, finite element simulator has been developed to model the dissociation of hydrates during hot water injection process.

  11. Biocorrosive Thermophilic Microbial Communities in Alaskan North Slope Oil Facilities

    SciTech Connect (OSTI)

    Duncan, Kathleen E.; Gieg, Lisa M.; Parisi, Victoria A.; Tanner, Ralph S.; Green Tringe, Susannah; Bristow, Jim; Suflita, Joseph M.

    2009-09-16

    Corrosion of metallic oilfield pipelines by microorganisms is a costly but poorly understood phenomenon, with standard treatment methods targeting mesophilic sulfatereducing bacteria. In assessing biocorrosion potential at an Alaskan North Slope oil field, we identified thermophilic hydrogen-using methanogens, syntrophic bacteria, peptideand amino acid-fermenting bacteria, iron reducers, sulfur/thiosulfate-reducing bacteria and sulfate-reducing archaea. These microbes can stimulate metal corrosion through production of organic acids, CO2, sulfur species, and via hydrogen oxidation and iron reduction, implicating many more types of organisms than are currently targeted. Micromolar quantities of putative anaerobic metabolites of C1-C4 n-alkanes in pipeline fluids were detected, implying that these low molecular weight hydrocarbons, routinely injected into reservoirs for oil recovery purposes, are biodegraded and provide biocorrosive microbial communities with an important source of nutrients.

  12. Remote power systems with advanced storage technologies for Alaskan villages

    SciTech Connect (OSTI)

    Isherwood, W.; Smith, R.; Aceves, S.; Berry, G.; Clark, W.; Johnson, R.; Das, D.; Goering, D.; Seifert, R.

    1997-12-01

    Remote Alaskan communities pay economic and environmental penalties for electricity, because they must import diesel as their primary fuel for electric power production, paying heavy transportation costs and potentially causing environmental damage with empty drums, leakage, and spills. For these reasons, remote villages offer a viable niche market where sustainable energy systems based on renewable resources and advanced energy storage technologies can compete favorably on purely economic grounds, while providing environmental benefits. These villages can also serve as a robust proving ground for systematic analysis, study, improvement, and optimization of sustainable energy systems with advanced technologies. This paper presents an analytical optimization of a remote power system for a hypothetical Alaskan village. The analysis considers the potential of generating renewable energy (e.g., wind and solar), along with the possibility of using energy storage to take full advantage of the intermittent renewable sources available to these villages. Storage in the form of either compressed hydrogen or zinc pellets can then provide electricity from hydrogen or zinc-air fuel cells when renewable sources are unavailable.The analytical results show a great potential to reduce fossil fuel consumption and costs basing renewable energy combined with advanced energy storage devices. The best solution for our hypothetical village appears to be a hybrid energy system, which can reduce consumption of diesel fuel by over 50% with annualized cost savings by over 30% by adding wind turbines to the existing diesel generators. When energy storage devices are added, diesel fuel consumption and costs can be reduced substantially more. With optimized energy storage, use of the diesel generatorss can be reduced to almost zero, with the existing equipment only maintained for added reliability. However about one quarter of the original diesel consumption is still used for heating purposes

  13. Omega-AB

    Energy Science and Technology Software Center (OSTI)

    2007-05-01

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

  14. Exporting Alaskan North Slope crude oil: Benefits and costs

    SciTech Connect (OSTI)

    Not Available

    1994-06-01

    The Department of Energy study examines the effects of lifting the current prohibitions against the export of Alaskan North Slope (ANS) crude. The study concludes that permitting exports would benefit the US economy. First, lifting the ban would expand the markets in which ANS oil can be sold, thereby increasing its value. ANS oil producers, the States of California and Alaska, and some of their local governments all would benefit from increased revenues. Permitting exports also would generate new economic activity and employment in California and Alaska. The study concludes that these economic benefits would be achieved without increasing gasoline prices (either in California or in the nation as a whole). Lifting the export ban could have important implications for US maritime interests. The Merchant Marine Act of 1970 (known as the Jones Act) requires all inter-coastal shipments to be carried on vessels that are US-owned, US-crewed, and US-built. By limiting the shipment of ANS crude to US ports only, the export ban creates jobs for the seafarers and the builders of Jones Act vessels. Because the Jones Act does not apply to exports, however, lifting the ban without also changing US maritime law would jeopardize the jobs associated with the current fleet of Jones Act tankers. Therefore the report analyzes selected economic impacts of several maritime policy alternatives, including: Maintaining current law, which allows foreign tankers to carry oil where export is allowed; requiring exports of ANS crude to be carried on Jones Act vessels; and requiring exports of ANS crude to be carried on vessels that are US-owned and US-crewed, but not necessarily US-built. Under each of these options, lifting the export ban would generate economic benefits.

  15. Implications of lifting the ban on the export of Alaskan crude oil

    SciTech Connect (OSTI)

    Not Available

    1990-03-26

    Present legislation effectively bans the export of crude oil produced in the United States. The ban has been in effect for years and is particularly stringent with respect to crude oil produced in Alaska, particularly on the North Slope. The Alaska crude export ban is specifically provided for in the Trans-Alaska Pipeline Authorization Act of 1973 and in other legislation. It was imposed for two reasons. The first was to reduce US dependence on imported crude oil. The Arab oil embargo had been imposed shortly before the Act was passed and a greater measure of energy independence was considered imperative at that time. The second reason was to assure that funds expended in building an Alaskan pipeline would benefit domestic users rather than simply employed to facilitate shipments to other countries. The main objective of this report is to estimate the potential impacts on crude oil prices that would result from lifting the export ban Alaskan crude oil. The report focuses on the Japanese market and the US West Coast market. Japan is the principal potential export market for Alaskan crude oil. Exports to that market would also affect the price of Alaskan crude oil as well as crude oil and product prices on the West Coast and the volume of petroleum imported in that area. 3 figs., 8 tabs.

  16. EXAMINATION OF THE FEASIBILITY FOR DEMONSTRATION AND USE OF RADIOLUMINESCENT LIGHTS FOR ALASKAN REMOTE RUNWAY LIGHTING

    SciTech Connect (OSTI)

    Jensen, G.; Perrigo, L.; Leonard, L.; Hegdal, L

    1984-01-01

    This report examines the feasibility of radioluminescent light applications for rural Alaskan airports. The work presented in this report covers four tasks: State of the Art Evaluation of Radioluminescent Lights, Environmental, Radiological, and Regulatory Evaluations, Engineering Evaluations, and Demonstration Plan Development.

  17. Solibro AB | Open Energy Information

    Open Energy Info (EERE)

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

  18. Interproject Service AB | Open Energy Information

    Open Energy Info (EERE)

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

  19. Cost-Optimal Pathways to 75% Fuel Reduction in Remote Alaskan Villages: Preprint

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

    Cost-Optimal Pathways to 75% Fuel Reduction in Remote Alaskan Villages Preprint Travis Simpkins, Dylan Cutler, Brian Hirsch, Dan Olis, and Kate Anderson National Renewable Energy Laboratory Presented at the 2015 IEEE Conference on Technologies for Sustainability - Engineering and the Environment (SusTech) Ogden, Utah July 30 - August 1, 2015 © 2015 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media,

  20. Arontis Solar Concentrator AB | Open Energy Information

    Open Energy Info (EERE)

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

  1. Task 27 -- Alaskan low-rank coal-water fuel demonstration project

    SciTech Connect (OSTI)

    1995-10-01

    Development of coal-water-fuel (CWF) technology has to-date been predicated on the use of high-rank bituminous coal only, and until now the high inherent moisture content of low-rank coal has precluded its use for CWF production. The unique feature of the Alaskan project is the integration of hot-water-drying (HWD) into CWF technology as a beneficiation process. Hot-water-drying is an EERC developed technology unavailable to the competition that allows the range of CWF feedstock to be extended to low-rank coals. The primary objective of the Alaskan Project, is to promote interest in the CWF marketplace by demonstrating the commercial viability of low-rank coal-water-fuel (LRCWF). While commercialization plans cannot be finalized until the implementation and results of the Alaskan LRCWF Project are known and evaluated, this report has been prepared to specifically address issues concerning business objectives for the project, and outline a market development plan for meeting those objectives.

  2. Effpower AB | Open Energy Information

    Open Energy Info (EERE)

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

  3. Implications of lifting the ban on the export of Alaskan crude oil: Price and trade impacts

    SciTech Connect (OSTI)

    Not Available

    1990-06-26

    This study addresses the issue of the ban on exports of Alaskan crude oil. At present almost all crude oil production from Alaska must be sold in the United States, i.e., it may not be exported. This study examines the impact, mainly on the West Coast, of eliminating this export restraint. The study concentrates on two time periods. These are 1988, the most recent year for which complete data are available, and 1995, a year in which Alaskan production is projected to be substantially less than at present. This is the Energy Information Administration's (EIA's) second report on this subject. The first was released earlier in 1990. They differ principally in the years for which results are presented and in the models used to generate quantitative results. The first report was limited to 1988. The quantitative results for that year were based on use of a single region model and therefore did not take into account petroleum interactions among all areas of the world. Because of this limitation, quantitative results were limited to Alaskan crude oil prices. All other price and trade flow results were qualitative. In contrast, the present report covers both 1988 and 1995. The quantitative results are generated with use of a more comprehensive model, one which does take into account petroleum interactions among all areas of the world. The model-generated results cover both crude and product prices as well as petroleum trade flows. The quantitative results in the present report therefore supersede those in the first, although both sets are generally consistent.

  4. Enhanced removal of Exxon Valdez spilled oil Alaskan gravel by a microbial surfactant

    SciTech Connect (OSTI)

    Harvey, S.; Elashvili, I.; Valdes, J.J.; Kamely, D.; Chakrabarty, A.M. )

    1990-03-01

    Remediation efforts for the oil spill from the Exxon Valdez tanker in Alaska have focused on the use of pressurized water at high temperature to remove oil from the beaches. We have tested a biological surfactant from Pseudomonas aeruginosa for its ability to remove oil from contaminated Alaskan gravel samples under various conditions, including concentration of the surfactant, time of contact, temperature of the wash, and presence or absence of xanthan gum. The results demonstrate the ability of the microbial surfactant to release oil to a significantly greater extent (2 to 3 times) than water alone, particularly at temperatures of 30{degree}C and above.

  5. Sol Voltaics AB | Open Energy Information

    Open Energy Info (EERE)

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

  6. TRANSPORTATION ISSUES IN THE DELIVERY OF GTL PRODUCTS FROM ALASKAN NORTH SLOPE TO MARKET

    SciTech Connect (OSTI)

    Godwin Chukwu

    2004-01-01

    The Alaskan North Slope (ANS) is one of the largest hydrocarbon reserves in the United States where Gas-to-Liquids (GTL) technology can be successfully implemented. The proven and recoverable reserves of conventional natural gas in the developed and undeveloped fields in the Alaskan North Slope (ANS) are estimated to be 38 trillion standard cubic feet (TCF) and estimates of additional undiscovered gas reserves in the Arctic field range from 64 TCF to 142 TCF. Because the domestic gas market in the continental United States is located thousands of miles from the ANS, transportation of the natural gas from the remote ANS to the market is the key issue in effective utilization of this valuable and abundant resource. The focus of this project is to study the operational challenges involved in transporting the gas in converted liquid (GTL) form through the existing Trans Alaska Pipeline System (TAPS). A three-year, comprehensive research program was undertaken by the Petroleum Development Laboratory, University of Alaska Fairbanks, under cooperative agreement No. DE-FC26-98FT40016 to study the feasibility of transporting GTL products through TAPS. Cold restart of TAPS following an extended winter shutdown and solids deposition in the pipeline were identified as the main transportation issues in moving GTL products through the pipeline. The scope of work in the current project (Cooperative Agreement No. DE-FC26-01NT41248) included preparation of fluid samples for the experiments to be conducted to augment the comprehensive research program.

  7. Issues facing the future use of Alaskan NorthSlope natural gas

    SciTech Connect (OSTI)

    Bowsher, C.A.

    1983-05-12

    The North Slope of Alaska contains over 26 trillion cubic feet of natural gas. In 1977, the President and the Congress approved construction of a 4800-mile gas pipeline to bring this gas to US consumers by 1983. However, completion of the project is not now expected until late 1989 at the earliest. This report examines the status and outlook for the Alaskan gas pipeline (the Alaska Natural Gas Transportation System). It also evaluates the pros and cons of (1) alternative systems to deliver this gas to market, including a gas pipeline with Alaska for export of liquefied natural gas; (2) processing the gas in Alaska by converting it to methanol and petrochemicals for export; and (3) using the gas within Alaska.

  8. AB Tehachapi Wind Farm | Open Energy Information

    Open Energy Info (EERE)

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

  9. PV Enterprise Sweden AB | Open Energy Information

    Open Energy Info (EERE)

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

  10. STUDY OF TRANSPORTATION OF GTL PRODUCTS FROM ALASKAN NORTH SLOPE (ANS) TO MARKETS

    SciTech Connect (OSTI)

    Godwin A. Chukwu, Ph.D., P.E.

    2002-09-01

    The Alaskan North Slope is one of the largest hydrocarbon reserves in the US where Gas-to-Liquids (GTL) technology can be successfully implemented. The proven and recoverable reserves of conventional natural gas in the developed and undeveloped fields in the Alaskan North Slope (ANS) are estimated to be 38 trillion standard cubic feet (TCF) and estimates of additional undiscovered gas reserves in the Arctic field range from 64 TCF to 142 TCF. Transportation of the natural gas from the remote ANS is the key issue in effective utilization of this valuable and abundance resource. The throughput of oil through the Trans Alaska Pipeline System (TAPS) has been on decline and is expected to continue to decline in future. It is projected that by the year 2015, ANS crude oil production will decline to such a level that there will be a critical need for pumping additional liquid from GTL process to provide an adequate volume for economic operation of TAPS. The pumping of GTL products through TAPS will significantly increase its economic life. Transporting GTL products from the North Slope of Alaska down to the Marine terminal at Valdez is no doubt the great challenge facing the Gas to Liquids options of utilizing the abundant natural gas resource of the North Slope. The primary purpose of this study was to evaluate and assess the economic feasibility of transporting GTL products through the TAPS. Material testing program for GTL and GTL/Crude oil blends was designed and implemented for measurement of physical properties of GTL products. The measurement and evaluation of the properties of these materials were necessary so as to access the feasibility of transporting such materials through TAPS under cold arctic conditions. Results of the tests indicated a trend of increasing yield strength with increasing wax content. GTL samples exhibited high gel strengths at temperatures as high as 20 F, which makes it difficult for cold restart following winter shutdowns. Simplified

  11. Cost-Optimal Pathways to 75% Fuel Reduction in Remote Alaskan Villages

    SciTech Connect (OSTI)

    Simpkins, Travis; Cutler, Dylan; Hirsch, Brian; Olis, Dan; Anderson, Kate

    2015-08-01

    There are thousands of isolated, diesel-powered microgrids that deliver energy to remote communities around the world at very high energy costs. The Remote Communities Renewable Energy program aims to help these communities reduce their fuel consumption and lower their energy costs through the use of high penetration renewable energy. As part of this program, the REopt modeling platform for energy system integration and optimization was used to analyze cost-optimal pathways toward achieving a combined 75% reduction in diesel fuel and fuel oil consumption in a select Alaskan village. In addition to the existing diesel generator and fuel oil heating technologies, the model was able to select from among wind, battery storage, and dispatchable electric heaters to meet the electrical and thermal loads. The model results indicate that while 75% fuel reduction appears to be technically feasible it may not be economically viable at this time. When the fuel reduction target was relaxed, the results indicate that by installing high-penetration renewable energy, the community could lower their energy costs by 21% while still reducing their fuel consumption by 54%.

  12. Cost-Optimal Pathways to 75% Fuel Reduction in Remote Alaskan Villages: Preprint

    SciTech Connect (OSTI)

    Simpkins, Travis; Cutler, Dylan; Hirsch, Brian; Olis, Dan; Anderson, Kate

    2015-10-28

    There are thousands of isolated, diesel-powered microgrids that deliver energy to remote communities around the world at very high energy costs. The Remote Communities Renewable Energy program aims to help these communities reduce their fuel consumption and lower their energy costs through the use of high penetration renewable energy. As part of this program, the REopt modeling platform for energy system integration and optimization was used to analyze cost-optimal pathways toward achieving a combined 75% reduction in diesel fuel and fuel oil consumption in a select Alaskan village. In addition to the existing diesel generator and fuel oil heating technologies, the model was able to select from among wind, battery storage, and dispatchable electric heaters to meet the electrical and thermal loads. The model results indicate that while 75% fuel reduction appears to be technically feasible it may not be economically viable at this time. When the fuel reduction target was relaxed, the results indicate that by installing high-penetration renewable energy, the community could lower their energy costs by 21% while still reducing their fuel consumption by 54%.

  13. 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 ...

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

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

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

  15. 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 ...

  16. Gallivare PhotoVoltaic AB | Open Energy Information

    Open Energy Info (EERE)

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

  17. Galena 3 Geothermal Facility | Open Energy Information

    Open Energy Info (EERE)

    processes (afday) Daily Operation Water Use (afday) Well Field Water Use (afday) Cooling Tower Water use (annual average) (afday) Cooling Tower Water use (summer average) (af...

  18. Galena 2 Geothermal Facility | Open Energy Information

    Open Energy Info (EERE)

    processes (afday) Daily Operation Water Use (afday) Well Field Water Use (afday) Cooling Tower Water use (annual average) (afday) Cooling Tower Water use (summer average) (af...

  19. Ab initio non-relativistic spin dynamics

    SciTech Connect (OSTI)

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

    2014-12-07

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

  20. 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 ...

  1. Discovering chemistry with an ab initio nanoreactor

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

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

    2014-11-02

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

  2. Ab Initio Calculation of the Hoyle State

    SciTech Connect (OSTI)

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

    2011-05-13

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

  3. ABS_PDv14.0 beta

    Energy Science and Technology Software Center (OSTI)

    2008-07-30

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

  4. 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...

  5. 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 ...

  6. 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 ...

  7. 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 ...

  8. 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: ...

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

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

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

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

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

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

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

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

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

  12. Assessment of costs and benefits of flexible and alternative fuel use in the US transportation sector. Technical report twelve: Economic analysis of alternative uses for Alaskan North Slope natural gas

    SciTech Connect (OSTI)

    Not Available

    1993-12-01

    As part of the Altemative Fuels Assessment, the Department of Energy (DOE) is studying the use of derivatives of natural gas, including compressed natural gas and methanol, as altemative transportation fuels. A critical part of this effort is determining potential sources of natural gas and the economics of those sources. Previous studies in this series characterized the economics of unutilized gas within the lower 48 United States, comparing its value for methanol production against its value as a pipelined fuel (US Department of Energy 1991), and analyzed the costs of developing undeveloped nonassociated gas reserves in several countries (US Department of Energy 1992c). This report extends those analyses to include Alaskan North Slope natural gas that either is not being produced or is being reinjected. The report includes the following: A description of discovered and potential (undiscovered) quantities of natural gas on the Alaskan North Slope. A discussion of proposed altemative uses for Alaskan North Slope natural gas. A comparison of the economics of the proposed alternative uses for Alaskan North Slope natural gas. The purpose of this report is to illustrate the costs of transporting Alaskan North Slope gas to markets in the lower 48 States as pipeline gas, liquefied natural gas (LNG), or methanol. It is not intended to recommend one alternative over another or to evaluate the relative economics or timing of using North Slope gas in new tertiary oil recovery projects. The information is supplied in sufficient detail to allow incorporation of relevant economic relationships (for example, wellhead gas prices and transportation costs) into the Altemative Fuels Trade Model, the analytical framework DOE is using to evaluate various policy options.

  13. Hydrogen Funding and the AB 118 Investment Plan

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

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

  14. Towards SiC Surface Functionalization: An Ab Initio Study

    SciTech Connect (OSTI)

    Cicero, G; Catellani, A

    2005-01-28

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

  15. 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 ...

  16. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

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

    2012-10-20

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

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

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

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

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

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

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

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

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

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

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

    SciTech Connect (OSTI)

    Draayer, Jerry P.

    2014-09-28

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

  1. Ab-initio study of transition metal hydrides

    SciTech Connect (OSTI)

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

    2014-04-24

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

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

    SciTech Connect (OSTI)

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

    2010-12-20

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

  3. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

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

  4. Three-cluster dynamics within an ab initio framework

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

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

    2013-09-26

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

  5. Galena Park, Texas: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    Park, Texas: Energy Resources Jump to: navigation, search Equivalent URI DBpedia Coordinates 29.7335616, -95.2302123 Show Map Loading map... "minzoom":false,"mappingservice":"...

  6. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOE Patents [OSTI]

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

    2001-01-01

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

  7. Ab initio study of helium behavior in titanium tritides

    SciTech Connect (OSTI)

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

    2013-03-01

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

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

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

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

    2015-06-29

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

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

    DOE Patents [OSTI]

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

    2001-01-01

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

  10. A radionuclide tracer is used to identify potential contamination zones on the Alaskan shelf in response to the Exxon Valdez oil spill

    SciTech Connect (OSTI)

    Grebmeier, J.M. ); Olsen, C.R.; Larsen, I.L. )

    1990-01-09

    On March 24, 1989, the tanker Exxon Valdez ran aground and spilled over 10 million gallons of crude oil into Prince William Sound (PWS). Alaska, a deep fjord supporting large populations of birds, fish, marine mammals, and benthic organisms. We participated in 2 cruises in May and October to identify specific sedimentary areas and benthic habitats on the Alaskan shelf that may be potentially contaminated by crude oil. To identify benthic areas of potential oil impact, we measured the distribution of Beryllium-7 ([sup 7]Be 53.3-d half-life), an atmospherically deposited radioisotope, in 24 sediment cores collected in PWS and along the Kenai Peninsula at water depths ranging from 80-775 m. Like petroleum hydrocarbons, [sup 7]Be rapidly sorbs to suspended matter in coastal waters and tends to accumulate in sedimentary areas where suspended matter accumulates. The sedimentary distribution of [sup 7]Be was used to identify benthic areas that may be subject to oil contamination and for tracing dispersal and fate of this energy-related contaminant. [sup 210]Pb and [sub 137]Cs were also measured to determine an associated sediment accumulation rate at selected sites. No detectable levels of [sup 7]Be were found in surface sediments at about half of the stations. This suggests that little or no material from the water column has accumulated here in the last 3 months. Sites on the eastern side of Knight Island and along the Kenai Peninsula, downstream of the spill, had [sup 7]Be accumulation inventories ranging from 0.2 to 0.8 pCi/cm[sup 2] occurred at a site on the western side of Montague Island (246 m depth) within the the tidal mixing zone of PWS and the Gulf of Alaska. The high value suggests that water-column materials are focusing and depositing at this site so this benthic habitat may likely be affected by the oil spill. Data from new and reoccupied stations during the October cruise will be presented and areas of potential impact from oil contamination discussed.

  11. MHK Technologies/In stream River Hydrokinetics | Open Energy...

    Open Energy Info (EERE)

    homepage Technology Profile Primary Organization ABS Alaskan Inc Technology Resource Click here Current Technology Readiness Level Click here TRL 7 8 Open Water System Testing...

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

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

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-01-11

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

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

    SciTech Connect (OSTI)

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

    2014-06-10

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

  14. Developing Alaskan Sustainable Housing Training

    Broader source: Energy.gov [DOE]

    Hosted by the Association of Alaska Housing Authorities (AAHA), this three-day training event covers strategies and technical issues related to sustainable housing development.

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

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

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

  17. 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 ...

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

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

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

  19. 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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Broader source: Energy.gov [DOE]

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

  2. 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

  3. 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

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

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

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

    2015-11-04

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

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

    SciTech Connect (OSTI)

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

    1993-02-01

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

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

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

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

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

    DOE Patents [OSTI]

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

    1997-01-01

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

  8. 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 ...

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

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

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

    2015-11-05

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

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

    SciTech Connect (OSTI)

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

    2015-11-05

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

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

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

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

    2015-01-23

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

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

    SciTech Connect (OSTI)

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

    2015-04-14

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

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

    SciTech Connect (OSTI)

    Quaglioni, S; Navratil, P

    2008-12-17

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

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

    SciTech Connect (OSTI)

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

    1986-10-01

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

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

    SciTech Connect (OSTI)

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

    2012-12-03

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

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

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

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

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

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

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

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

    SciTech Connect (OSTI)

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

    2006-01-01

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

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

    SciTech Connect (OSTI)

    Geng, Hua Y.

    2015-02-15

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

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

    SciTech Connect (OSTI)

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

    2011-05-05

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

  1. 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 ...

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

    SciTech Connect (OSTI)

    Matthew Neurock; David A. Walthall

    2006-05-07

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

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

    SciTech Connect (OSTI)

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

    2015-02-10

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

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

    SciTech Connect (OSTI)

    David S. Sholl

    2003-09-25

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

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

    SciTech Connect (OSTI)

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

    2013-12-15

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

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

    SciTech Connect (OSTI)

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

    2011-01-01

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

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

    SciTech Connect (OSTI)

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

    2014-11-14

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

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

    SciTech Connect (OSTI)

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

    1993-01-01

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

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

    SciTech Connect (OSTI)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-28

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

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

    SciTech Connect (OSTI)

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

    2015-04-14

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

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

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

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

    2014-07-16

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

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

    SciTech Connect (OSTI)

    Matthew Neurock

    2005-06-13

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

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

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

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

    2015-07-24

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

  14. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

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

  15. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

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

    Teresa E. Jordan

    2015-09-30

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

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

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

    Baptiste Dafflon

    2015-04-07

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

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

    SciTech Connect (OSTI)

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

    1985-05-01

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

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

    SciTech Connect (OSTI)

    Wang, Cong; Zhang, Ping; Li, Zi; Li, DaFang

    2015-10-15

    Accurate knowledge about the interfacial unstable growth is of great importance in inertial confinement fusion. During implosions, the deuterium-tritium capsule is driven by laser beams or X-rays to access the strongly coupled and partially degenerated warm dense matter regime. At this stage, the effects of dissipative processes, such as diffusion and viscosity, have significant impact on the instability growth rates. Here, we present ab initio molecular dynamics simulations to determine the equations of state and the transport coefficients. Several models are used to estimate the reduction in the growth rate dispersion curves of Rayleigh-Taylor and Richtmyer-Meshkov instabilities with considering the presence of these dissipative effects. We show that these instability growth rates are effectively reduced when considering diffusion. The findings provide significant insights into the microscopic mechanism of the instability growth at the ablator-fuel interface and will refine the models used in the laser-driven hydrodynamic instability experiments.

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

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

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-samplemore » classification accuracy achieved by our feature pair with those reported previously.« less

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

    SciTech Connect (OSTI)

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

    2014-06-21

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

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

    SciTech Connect (OSTI)

    Nakamura, Makoto Obata, Masao; Morishita, Tetsuya; Oda, Tatsuki; Institute of Science and Engineering, Kanazawa University, Kanazawa 920-1192

    2014-05-14

    We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecular dynamics. The mean force, which is the derivative of the free energy with respect to the reaction coordinate, is estimated using density functional theory (DFT) in the present approach, which is expected to provide an accurate free energy profile along the reaction coordinate. We apply this new method, first-principles LogMFD (FP-LogMFD), to a glycine dipeptide molecule and reconstruct one- and two-dimensional free energy profiles in the framework of DFT. The resultant free energy profile is compared with that obtained by the thermodynamic integration method and by the previous LogMFD calculation using an empirical force-field, showing that FP-LogMFD is a promising method to calculate free energy without empirical force-fields.

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

    SciTech Connect (OSTI)

    Ha, D. T.; Huels, M. A.; Huttula, M.; Urpelainen, S.; Kukk, E.

    2011-09-15

    The photoelectron-photoion-photoion coincidence method is used to measure the photodissociation of doubly charged D-ribose (C{sub 5}H{sub 10}O{sub 5}), the RNA sugar molecules, and 2-deoxy-D-ribose (C{sub 5}H{sub 10}O{sub 4}), the DNA sugar molecules, following normal Auger decay after initial C 1s and O 1s core ionizations. The fragment identification is facilitated by measuring isotopically labeled D-ribose, such as D-ribose deuterated at C(1), and with {sup 13}C at the C(5) position. Ab initio quantum chemistry calculations are used to gain further insight into the abundant appearance of the CHO{sup +} fragment.

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

    SciTech Connect (OSTI)

    David S. Sholl

    2004-09-25

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

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

    SciTech Connect (OSTI)

    David S. Sholl

    2006-03-05

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

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

    SciTech Connect (OSTI)

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

    2014-09-14

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

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

    SciTech Connect (OSTI)

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

    1995-03-16

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

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

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

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

    2015-02-09

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

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

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

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

    2014-12-11

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

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

    SciTech Connect (OSTI)

    Yang, Li; Zu, Xiaotao T.; Gao, Fei

    2008-08-01

    Ab initio calculations based on density functional theory have been performed to study the dissolution and migration of helium, and the stability of small helium-vacancy clusters HenVm (n, m=0 to 4) in aluminum. The results indicate that the octahedral configuration is more stable than the tetrahedral. Interstitial helium atoms are predicted to have attractive interactions and jump between two octahedral sites via an intermediate tetrahedral site with low migration energy of 0.10 eV. The binding energies of an interstitial He atom and an isolated vacancy to a HenVm cluster are also obtained from the calculated formation energies of the clusters. We find that the divacancy and tri--vacancy clusters are not stable, but He atoms can increase the stability of vacancy clusters. The interactions of He atoms with a vacancy are found to be in good agreement with the experimental results.

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

    SciTech Connect (OSTI)

    Pilania, G.; Gubernatis, J. E.; Lookman, T.

    2015-12-03

    The role of dynamical (or Born effective) charges in classification of octet AB-type binary compounds between four-fold (zincblende/wurtzite crystal structures) and six-fold (rocksalt crystal structure) coordinated systems is discussed. We show that the difference in the dynamical charges of the fourfold and sixfold coordinated structures, in combination with Harrison’s polarity, serves as an excellent feature to classify the coordination of 82 sp–bonded binary octet compounds. We use a support vector machine classifier to estimate the average classification accuracy and the associated variance in our model where a decision boundary is learned in a supervised manner. Lastly, we compare the out-of-sample classification accuracy achieved by our feature pair with those reported previously.

  11. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

    This dataset conforms to the Tier 3 Content Model for Geologic Reservoirs Version 1.0. It contains the known hydrocarbon reservoirs within the study area of the GPFA-AB Phase 1 Task 2, Natural Reservoirs Quality Analysis (Project DE-EE0006726). The final values for Reservoir Productivity Index (RPI) and uncertainty (in terms of coefficient of variation, CV) are included. RPI is in units of liters per MegaPascal-second (L/MPa-s), quantified using permeability, thickness of formation, and depth. A higher RPI is more optimal. Coefficient of Variation (CV) is the ratio of the standard deviation to the mean RPI for each reservoir. A lower CV is more optimal. Details on these metrics can be found in the Reservoirs_Methodology_Memo.pdf uploaded to the Geothermal Data Repository Node of the NGDS in October of 2015.

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

    SciTech Connect (OSTI)

    Ching, Wai-Yim

    2013-12-31

    In this final scientific/technical report covering the period of 3.5 years started on July 1, 2011, we report the accomplishments on the study of thermo-mechanical properties of Mo-based intermetallic compounds under NETL support. These include computational method development, physical properties investigation of Mo-based compounds and alloys. The main focus is on the mechanical and thermo mechanical properties at high temperature since these are the most crucial properties for their potential applications. In particular, recent development of applying ab initio molecular dynamic (AIMD) simulations to the T1 (Mo{sub 5}Si{sub 3}) and T2 (Mo{sub 5}SiB{sub 2}) phases are highlighted for alloy design in further improving their properties.

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

    SciTech Connect (OSTI)

    Trejo, A.; Carvajal, E.; Vzquez-Medina, R.; Cruz-Irisson, M.

    2014-05-15

    A study of the electronic and structural properties of germanium nanowires (GeNWs) was performed using the ab-initio Density Functional Theory within the generalized gradient approximation where electron-ion interactions are described by ultrasoft pseudopotentials. To study the effects of the lithium in the surface of the GeNWs we compare the electronic band structures of Hydrogen passivated GeNWs with those of partial and totally Li passivated GeNWs. The nanowires were constructed in the [001], [111] and [110] directions, using the supercell model to create different wire diameters. The results show that in the case of partial Li passivation there are localized orbitals near the valence band maximum, which would create a p-doped-kind of state. The total Li passivation created metallic states for all the wires.

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

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

    Curchod, Basile F. E.; Rauer, Clemens; Marquetand, Philipp; Gonzalez, Leticia; Martinez, Todd J.

    2016-03-11

    Full Multiple Spawning is a formally exact method to describe the excited-state dynamics of molecular systems beyond the Born-Oppenheimer approximation. However, it has been limited until now to the description of radiationless transitions taking place between electronic states with the same spin multiplicity. This Communication presents a generalization of the full and ab initio Multiple Spawning methods to both internal conversion (mediated by nonadiabatic coupling terms) and intersystem crossing events (triggered by spin-orbit coupling matrix elements) based on a spin-diabatic representation. Lastly, the results of two numerical applications, a model system and the deactivation of thioformaldehyde, validate the presented formalismmore » and its implementation.« less

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

    SciTech Connect (OSTI)

    Ueki, Takeshi E-mail: ryo@cross.t.u-tokyo.ac.jp; Onoda, Michika; Tamate, Ryota; Yoshida, Ryo E-mail: ryo@cross.t.u-tokyo.ac.jp; Shibayama, Mitsuhiro

    2015-06-15

    We prepared AB diblock copolymer composed of hydrophilic poly(ethylene oxide) segment and self-oscillating polymer segment. In the latter segment, ruthenium tris(2,2′-bipyridine) (Ru(bpy){sub 3}), a catalyst of the Belousov-Zhabotinsky reaction, is introduced into the polymer architecture based on N-isopropylacrylamide (NIPAAm). The Ru(bpy){sub 3} was introduced into the polymer segment by two methods; (i) direct random copolymerization (DP) of NIPAAm and Ru(bpy){sub 3} vinyl monomer and (ii) post modification (PM) of Ru(bpy){sub 3} with random copolymer of NIPAAm and N-3-aminopropylmethacrylamide. For both the diblock copolymers, a bistable temperature region (the temperature range; ΔT{sub m}), where the block copolymer self-assembles into micelle at reduced Ru(bpy){sub 3}{sup 2+} state whereas it breaks-up into individual polymer chain at oxidized Ru(bpy){sub 3}{sup 3+} state, monotonically extends as the composition of the Ru(bpy){sub 3} increases. The ΔT{sub m} of the block copolymer prepared by PM is larger than that by DP. The difference in ΔT{sub m} is rationalized from the statistical analysis of the arrangement of the Ru(bpy){sub 3} moiety along the self-oscillating segments. By using the PM method, the well-defined AB diblock copolymer having ΔT{sub m} (ca. 25 °C) large enough to cause stable self-oscillation can be prepared. The periodic structural transition of the diblock copolymer in a dilute solution ([Polymer] = 0.1 wt. %) is closely investigated in terms of the time-resolved dynamic light scattering technique at constant temperature in the bistable region. A macroscopic viscosity oscillation of a concentrated polymer solution (15 wt. %) coupled with the periodic microphase separation is also demonstrated.

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

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

    Hagen, G.; Hjorth-Jensen, M.; Jansen, G. R.; Papenbrock, T.

    2016-05-17

    Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. Our endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. We review some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLOmore » $${}_{{\\rm{sat}}}$$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to 56Ni. We derive an efficient scheme for including continuum effects in coupled-cluster computations of nuclei based on chiral nucleon–nucleon and three-nucleon forces, and present new results for unbound states in the neutron-rich isotopes of oxygen and calcium. Finally, the coupling to the continuum impacts the energies of the $${J}^{\\pi }=1/{2}^{-},3/{2}^{-},7/{2}^{-},3/{2}^{+}$$ states in $${}^{\\mathrm{17,23,25}}$$O, and—contrary to naive shell-model expectations—the level ordering of the $${J}^{\\pi }=3/{2}^{+},5/{2}^{+},9/{2}^{+}$$ states in $${}^{\\mathrm{53,55,61}}$$Ca.« less

  17. Characterization and Alteration of Wettability States of Alaskan Reserviors to Improve Oil Recovery Efficiency (including the within-scope expansion based on Cyclic Water Injection - a pulsed waterflood for Enhanced Oil Recovery)

    SciTech Connect (OSTI)

    Abhijit Dandekar; Shirish Patil; Santanu Khataniar

    2008-12-31

    , cyclic water injection tests using high as well as low salinity were also conducted on several representative ANS core samples. These results indicate that less pore volume of water is required to recover the same amount of oil as compared with continuous water injection. Additionally, in cyclic water injection, oil is produced even during the idle time of water injection. It is understood that the injected brine front spreads/smears through the pores and displaces oil out uniformly rather than viscous fingering. The overall benefits of this project include increased oil production from existing Alaskan reservoirs. This conclusion is based on the performed experiments and results obtained on low-salinity water injection (including ANS lake water), vis-a-vis slightly altering the wetting conditions. Similarly, encouraging cyclic water-injection test results indicate that this method can help achieve residual oil saturation earlier than continuous water injection. If proved in field, this would be of great use, as more oil can be recovered through cyclic water injection for the same amount of water injected.

  18. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Richard Sigal; Kent Newsham; Thomas Williams; Barry Freifeld; Timothy Kneafsey; Carl Sondergeld; Shandra Rai; Jonathan Kwan; Stephen Kirby; Robert Kleinberg; Doug Griffin

    2005-02-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. The work scope drilled and cored a well The Hot Ice No. 1 on Anadarko leases beginning in FY 2003 and completed in 2004. An on-site core analysis laboratory was built and utilized for determining the physical characteristics of the hydrates and surrounding rock. The well was drilled from a new Anadarko Arctic Platform that has a minimal footprint and environmental impact. The final efforts of the project are to correlate geology, geophysics, logs, and drilling and production data and provide this information to scientists developing reservoir models. No gas hydrates were encountered in this well; however, a wealth of information was generated and is contained in this report. The Hot Ice No. 1 well was drilled from the surface to a measured depth of 2300 ft. There was almost 100% core recovery from the bottom of surface casing at 107 ft to total depth. Based on the best estimate of the bottom of the methane hydrate stability zone (which used new data obtained from Hot Ice No. 1 and new analysis of data from adjacent wells), core was recovered over its complete range. Approximately 580 ft of porous, mostly frozen, sandstone and 155 of conglomerate were recovered in the Ugnu Formation and approximately 215 ft of porous sandstone were recovered in the West Sak Formation. There were gas shows in the bottom part of the Ugnu and throughout the West Sak. No hydrate-bearing zones were identified either in recovered core or on well logs. The base of the permafrost was found at about 1260 ft. With the exception of the deepest sands in the West Sak and some anomalous thin, tight zones, all sands recovered (after thawing) are unconsolidated with high porosity and high permeability. At 800 psi, Ugnu sands have an average porosity of 39.3% and geometrical mean permeability of 3.7 Darcys. Average grain density is 2.64 g/cc. West Sak sands have an average porosity of 35.5%, geometrical mean permeability of 0.3 Darcys, and average grain density of 2.70 g/cc. There were several 1-2 ft intervals of carbonate-cemented sandstone recovered from the West Sak. These intervals have porosities of only a few percent and very low permeability. On a well log they appear as resistive with a high sonic velocity. In shallow sections of other wells these usually are the only logs available. Given the presence of gas in Hot Ice No. 1, if only resistivity and sonic logs and a mud log had been available, tight sand zones may have been interpreted as containing hydrates. Although this finding does not imply that all previously mapped hydrate zones are merely tight sands, it does add a note of caution to the practice of interpreting the presence of hydrates from old well information. The methane hydrate stability zone below the Hot Ice No. 1 location includes thick sections of sandstone and conglomerate which would make excellent reservoir rocks for hydrates and below the permafrost zone shallow gas. The Ugnu formation comprises a more sand-rich section than does the West Sak formation, and the Ugnu sands when cleaned and dried are slightly more porous and significantly more permeable than the West Sak.

  19. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Thomas E. Williams; Keith Millheim; Bill Liddell

    2005-03-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Oil-field engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in Arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrates agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project is a cost-shared partnership between Maurer Technology, Anadarko Petroleum, Noble Corporation, and the U.S. Department of Energy's Methane Hydrate R&D program. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition to help identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. As part of the project work scope, team members drilled and cored the HOT ICE No. 1 on Anadarko leases beginning in January 2003 and completed in March 2004. Due to scheduling constraints imposed by the Arctic drilling season, operations at the site were suspended between April 21, 2003 and January 30, 2004. An on-site core analysis laboratory was designed, constructed and used for determining physical characteristics of frozen core immediately after it was retrieved from the well. The well was drilled from a new and innovative Anadarko Arctic Platform that has a greatly reduced footprint and environmental impact. Final efforts of the project were to correlate geology, geophysics, logs, and drilling and production data and provide this information to scientists for future hydrate operations. Unfortunately, no gas hydrates were encountered in this well; however, a wealth of information was generated and is contained in the project reports.

  20. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Thomas E. Williams; Keith Millheim; Buddy King

    2004-03-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project is in the second year of a three-year endeavor being sponsored by Maurer Technology, Noble, and Anadarko Petroleum, in partnership with the DOE. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition. We plan to identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. We also plan to design and implement a program to safely and economically drill, core and produce gas from arctic hydrates. The current work scope is to drill and core a well on Anadarko leases in FY 2003 and 2004. We are also using an on-site core analysis laboratory to determine some of the physical characteristics of the hydrates and surrounding rock. The well is being drilled from a new Anadarko Arctic Platform that will have minimal footprint and environmental impact. We hope to correlate geology, geophysics, logs, and drilling and production data to allow reservoir models to be calibrated. Ultimately, our goal is to form an objective technical and economic evaluation of reservoir potential in Alaska.

  1. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Thomas E. Williams; Keith Millheim; Buddy King

    2004-06-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project is in the final stages of a cost shared partnership between Maurer Technology, Noble Corporation, Anadarko Petroleum, and the U.S. Department of Energy's Methane Hydrate R&D program. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition to identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. The work scope drilled and cored a well The HOT ICE No.1 on Anadarko leases beginning in FY 2003 and completed in 2004. An on-site core analysis laboratory was built and utilized for determining the physical characteristics of the hydrates and surrounding rock. The well was drilled from a new Anadarko Arctic Platform that has a minimal footprint and environmental impact. The final efforts of the project are to correlate geology, geophysics, logs, and drilling and production data and provide this information to scientists developing reservoir models. No gas hydrates were encountered in this well; however, a wealth of information was generated and is contained in this report.

  2. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Steve Runyon; Mike Globe; Kent Newsham; Robert Kleinberg; Doug Griffin

    2005-02-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project was a cost-shared partnership between Maurer Technology, Noble Corporation, Anadarko Petroleum, and the U.S. Department of Energy's Methane Hydrate R&D program. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition to identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. The work scope included drilling and coring a well (Hot Ice No. 1) on Anadarko leases beginning in FY 2003 and completed in 2004. During the first drilling season, operations were conducted at the site between January 28, 2003 to April 30, 2003. The well was spudded and drilled to a depth of 1403 ft. Due to the onset of warmer weather, work was then suspended for the season. Operations at the site were continued after the tundra was re-opened the following season. Between January 12, 2004 and March 19, 2004, the well was drilled and cored to a final depth of 2300 ft. An on-site core analysis laboratory was built and utilized for determining the physical characteristics of the hydrates and surrounding rock. The well was drilled from a new Anadarko Arctic Platform that has a minimal footprint and environmental impact. The final efforts of the project are to correlate geology, geophysics, logs, and drilling and production data and provide this information to scientists planning hydrate exploration and development projects. No gas hydrates were encountered in this well; however, a wealth of information was generated and is contained in this and other project reports. This Topical Report contains details describing logging operations.

  3. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Donn McGuire; Steve Runyon; Richard Sigal; Bill Liddell; Thomas Williams; George Moridis

    2005-02-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project is in the final stages of a cost-shared partnership between Maurer Technology, Noble Corporation, Anadarko Petroleum, and the U.S. Department of Energy's Methane Hydrate R&D program. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition to identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. Hot Ice No. 1 was planned to test the Ugnu and West Sak sequences for gas hydrates and a concomitant free gas accumulation on Anadarko's 100% working interest acreage in section 30 of Township 9N, Range 8E of the Harrison Bay quadrangle of the North Slope of Alaska. The Ugnu and West Sak intervals are favorably positioned in the hydrate-stability zone over an area extending from Anadarko's acreage westward to the vicinity of the aforementioned gas-hydrate occurrences. This suggests that a large, north-to-south trending gas-hydrate accumulation may exist in that area. The presence of gas shows in the Ugnu and West Sak reservoirs in wells situated eastward and down dip of the Hot Ice location indicate that a free-gas accumulation may be trapped by gas hydrates. The Hot Ice No. 1 well was designed to core from the surface to the base of the West Sak interval using the revolutionary and new Arctic Drilling Platform in search of gas hydrate and free gas accumulations at depths of approximately 1200 to 2500 ft MD. A secondary objective was the gas-charged sands of the uppermost Campanian interval at approximately 3000 ft. Summary results of geophysical analysis of the well are presented in this report.

  4. Alaskan Wind Industries | Open Energy Information

    Open Energy Info (EERE)

    Highway Place: Nikiski, Alaska Zip: 99635 Sector: Wind energy Product: Wind Turbines & Solar Products. Installation and Procurement Website: www.akwindindustries.com Coordinates:...

  5. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Ali Kadaster; Bill Liddell; Tommy Thompson; Thomas Williams; Michael Niedermayr

    2005-02-01

    Natural-gas hydrates have been encountered beneath the permafrost and considered a nuisance by the oil and gas industry for years. Engineers working in Russia, Canada and the USA have documented numerous drilling problems, including kicks and uncontrolled gas releases, in arctic regions. Information has been generated in laboratory studies pertaining to the extent, volume, chemistry and phase behavior of gas hydrates. Scientists studying hydrate potential agree that the potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained on physical samples taken from actual rock containing hydrates. This gas-hydrate project was a cost-shared partnership between Maurer Technology, Noble Corporation, Anadarko Petroleum, and the U.S. Department of Energy's Methane Hydrate R&D program. The purpose of the project is to build on previous and ongoing R&D in the area of onshore hydrate deposition to identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. The work scope included drilling and coring a well (Hot Ice No. 1) on Anadarko leases beginning in FY 2003 and completed in 2004. During the first drilling season, operations were conducted at the site between January 28, 2003 to April 30, 2003. The well was spudded and drilled to a depth of 1403 ft. Due to the onset of warmer weather, work was then suspended for the season. Operations at the site were continued after the tundra was re-opened the following season. Between January 12, 2004 and March 19, 2004, the well was drilled and cored to a final depth of 2300 ft. An on-site core analysis laboratory was built and implemented for determining physical characteristics of the hydrates and surrounding rock. The well was drilled from a new Anadarko Arctic Platform that has a minimal footprint and environmental impact. Final efforts of the project are to correlate geology, geophysics, logs, and drilling and production data and provide this information to scientists developing reservoir models and to research teams for developing future gas-hydrate projects. No gas hydrates were encountered in this well; however, a wealth of information was generated and has been documented by the project team. This Topical Report documents drilling and coring operations and other daily activities.

  6. Rebate Program Serves Alaskans with Disabilities | Department...

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

    Alaska applies Recovery Act funding to lower administrative costs of their rebate program. According to the U.S. Census Population Finder, the estimated population of Alaska as of ...

  7. Communication Methods: A Rural Alaskan Perspective

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

    (YKUpper Tanana) YK Delta (Lower Yukon- Kuskokwim) Chugach Logistics Reality - USA Logistics Reality - Global Climate Zones Languages & Cultures Inuit-Yupik-Unangan ...

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

    SciTech Connect (OSTI)

    Stevenson, Clare E. M.; Kock, Holger; Mootien, Saraspadee; Davies, San C.; Bibb, Mervyn J.; Lawson, David M.

    2007-03-01

    A novel regulator of antibiotic production in S. coelicolor, AbsC, has been crystallized in space group P2{sub 1}2{sub 1}2{sub 1}. X-ray data to 2.25 resolution were collected on station PX 14.1 at Daresbury. Crystals of recombinant AbsC (subunit MW = 18 313 Da; 158 amino acids), a novel regulator of antibiotic production from Streptomyces coelicolor, were grown by vapour diffusion. The protein crystallizes in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 43.53, b = 121.30, c = 143.75 . Native data to a resolution of 2.25 were recorded at station PX 14.1 (Daresbury) from a single crystal. Preliminary analysis of these data suggests that the asymmetric unit contains four copies of the AbsC monomer, giving an estimated solvent content of 47.0%. AbsC belongs to the MarR family of proteins that mediate ligand-responsive transcriptional control.

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

    SciTech Connect (OSTI)

    Goodell, P.D.; Sandrock, G.D.; Huston, E.L.

    1980-01-01

    New data on the microstructure, pressure-composition-temperature, and absorption/desorption kinetics of AB/sub 5/ metal hydrides are presented. The most significant result to emerge from the investigation is that many of the AB/sub 5/ metal hydrides, especially the LaNi/sub 5/ related materials, show instantaneous absorption and desorption response in proportion to the amount of cooling or heating which is provided. Eight categories of materials were studied: reference alloys (LaNi/sub 5/, LaNi/sub 4/ /sub 9/Al/sub 0/ /sub 1/, LaNi/sub 3/Co/sub 2/); Ni second phase particles (LaNi/sub 5/ /sub 67/, LaNi/sub 7/, LaNi/sub 11/ /sub 3/); eutectoid microstructure (SmCo/sub 5/); other second phases (LaNi/sub 3/ /sub 8/Fe/sub 1/ /sub 2/, LaNi/sub 3/ /sub 5/Cr/sub 1/ /sub 5/, LaNi/sub 4/Cr, LaNi/sub 4/Si; LaNi/sub 4/Sn, MNi/sub 4/Sn, MNi/sub 4/ /sub 3/Al/sub 0/ /sub 7/); substitutional elements (LaNi/sub 4/Cu, LaNi/sub 4/ /sub 5/Pd/sub 0/ /sub 5/, LaNi/sub 4/ /sub 7/Sn/sub 0/ /sub 3/, LaNi/sub 4/ /sub 8/C/sub 0/ /sub 2/, MNi/sub 4/ /sub 3/Mn/sub 0/ /sub 7/); surface active elements (LaNi/sub 4/ /sub 8/B/sub 0/ /sub 2/, LaNi/sub 4/ /sub 9/S/sub 0/ /sub 1/, LaNi/sub 4/ /sub 9/Se/sub 0/ /sub 1/); large diameter atom substitutions (Mg/sub 0/ /sub 1/La/sub 0/ /sub 9/Ni/sub 5/, Ca/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Sr/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/, Ba/sub 0/ /sub 2/La/sub 0/ /sub 8/Ni/sub 5/); other compositions (LaNi/sub 3/); and Pd plating (electroless plated samples and mechanically alloyed specimens).

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

    SciTech Connect (OSTI)

    Burgasser, Adam J.; Gillon, Michal; Jehin, E.; Delrez, L.; Opitom, C.; Faherty, Jacqueline K.; Radigan, Jacqueline; Triaud, Amaury H. M. J.; Plavchan, Peter

    2014-04-10

    We report resolved near-infrared spectroscopic monitoring of the nearby L dwarf/T dwarf binary WISE J104915.57531906.1AB (Luhman 16AB), as part of a broader campaign to characterize the spectral energy distribution and temporal variability of this system. A continuous 45 minute sequence of low-resolution IRTF/SpeX data spanning 0.8-2.4 ?m were obtained, concurrent with combined-light optical photometry with ESO/TRAPPIST. Our spectral observations confirm the flux reversal of this binary, and we detect a wavelength-dependent decline in the relative spectral fluxes of the two components coincident with a decline in the combined-light optical brightness of the system over the course of the observation. These data are successfully modeled as a combination of achromatic (brightness) and chromatic (color) variability in the T0.5 Luhman 16B, consistent with variations in overall cloud opacity; and no significant variability was found in L7.5 Luhman 16A, consistent with recent resolved photometric monitoring. We estimate a peak-to-peak amplitude of 13.5% at 1.25 ?m over the full light curve. Using a simple two-spot brightness temperature model for Luhman 16B, we infer an average cold covering fraction of ?30%-55%, varying by 15%-30% over a rotation period assuming a ?200-400 K difference between hot and cold regions. We interpret these variations as changes in the covering fraction of a high cloud deck and corresponding 'holes' which expose deeper, hotter cloud layers, although other physical interpretations are possible. A Rhines scale interpretation for the size of the variable features explains an apparent correlation between period and amplitude for Luhman 16B and the variable T dwarfs SIMP 0136+0933 and 2MASS J2139+0220, and predicts relatively fast winds (1-3 km s{sup 1}) for Luhman 16B consistent with light curve evolution on an advective time scale (1-3 rotation periods). The strong variability observed in this flux reversal brown dwarf pair supports the model of

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

    SciTech Connect (OSTI)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa; Departamento de Qumica e Bioqumica, Faculdade de Cincias, Universidade de Lisboa, 1749-016 Lisboa; Instituto de Fsica da Universidade de So Paulo, CP 66318, 05314-970 So Paulo, SP

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the OH stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  12. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    SciTech Connect (OSTI)

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-12-28

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

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

    SciTech Connect (OSTI)

    Liu, Shi-Yu; Liu, Shiyang; Li, De-Jun; Wang, Sanwu; Guo, Jing; Shen, Yaogen

    2015-02-14

    Utilizing a combination of ab initio density-functional theory and thermodynamics formalism, we have established the microscopic mechanisms for oxidation of the binary and ternary alloy surfaces and provided a clear explanation for the experimental results of the oxidation. We construct three-dimensional surface phase diagrams (SPDs) for oxygen adsorption on three different Nb-X(110) (X = Ti, Al or Si) binary alloy surfaces. On the basis of the obtained SPDs, we conclude a general microscopic mechanism for the thermodynamic oxidation, that is, under O-rich conditions, a uniform single-phase SPD (type I) and a nonuniform double-phase SPD (type II) correspond to the sustained complete selective oxidation and the non-sustained partial selective oxidation by adding the X element, respectively. Furthermore, by revealing the framework of thermodynamics for the oxidation mechanism of ternary alloys through the comparison of the surface energies of two separated binary alloys, we provide an understanding for the selective oxidation behavior of the Nb ternary alloy surfaces. Using these general microscopic mechanisms, one could predict the oxidation behavior of any binary and multi-component alloy surfaces based on thermodynamics considerations.

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

    SciTech Connect (OSTI)

    Johnson, Marshall C.; Cochran, William D.; Gullikson, Kevin; Albrecht, Simon; Winn, Joshua N.; Dodson-Robinson, Sarah E.

    2014-07-20

    Transiting planets around rapidly rotating stars are not amenable to precise radial velocity observations, such as are used for planet candidate validation, as they have wide, rotationally broadened stellar lines. Such planets can, however, be observed using Doppler tomography, wherein stellar absorption line profile distortions during transit are spectroscopically resolved. This allows the validation of transiting planet candidates and the measurement of the stellar spin-planetary orbit (mis)alignment, which is an important statistical probe of planetary migration processes. We present Doppler tomographic observations that provide direct confirmation of the hot Jupiter Kepler-13 Ab and also show that the planet has a prograde, misaligned orbit with λ = 58.°6 ± 2.°0. Our measured value of the spin-orbit misalignment is in significant disagreement with the value of λ = 23° ± 4° previously measured by Barnes et al. (2011) from the gravity-darkened Kepler light curve. We also place an upper limit of 0.75 M{sub ☉} (95% confidence) on the mass of Kepler-13 C, the spectroscopic companion to Kepler-13 B, which is the proper-motion companion of the planet host star Kepler-13 A.

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

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

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were notmore » extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.« less

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

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

    Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J.; Schmidt, Jordan R.

    2016-06-23

    Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, andmore » robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Lastly, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.« less

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

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

    Hupin, Guillaume; Langhammer, Joachim; Navratil, Petr; Quaglioni, Sofia; Calci, Angelo; Roth, Robert

    2013-11-27

    We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force integration kernels, and discuss computational aspects of two alternative implementations. The extended theoretical framework is then applied to nucleon-4He elastic scattering using similarity-renormalization-group (SRG)-evolved nucleon-nucleon plus 3N potentials derived from chiral effective field theory. We analyze the convergence properties of the calculated phase shifts and explore their dependence upon the SRG evolution parameter. We include up to six excited states of the 4He target and find significant effects from themore » inclusion of the chiral 3N force, e.g., it enhances the spin-orbit splitting between the 3/2– and 1/2– resonances and leads to an improved agreement with the phase shifts obtained from an accurate R-matrix analysis of the five-nucleon experimental data. As a result, we find remarkably good agreement with measured differential cross sections at various energies below the d+3H threshold, while analyzing powers manifest larger deviations from experiment for certain energies and angles.« less

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

    SciTech Connect (OSTI)

    Dzubak, AL; Lin, LC; Kim, J; Swisher, JA; Poloni, R; Maximoff, SN; Smit, B; Gagliardi, L

    2012-08-19

    During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO2 molecules, but their interactions are still poorly understood. Common force fields typically underestimate by as much as two orders of magnitude the adsorption of CO2 in open-site Mg-MOF-74, which has emerged as a promising MOF for CO2 capture. Here we present a systematic procedure to generate force fields using high-level quantum chemical calculations. Monte Carlo simulations based on an ab initio force field generated for CO2 in Mg-MOF-74 shed some light on the interpretation of thermodynamic data from flue gas in this material. The force field describes accurately the chemistry of the open metal sites, and is transferable to other structures. This approach may serve in molecular simulations in general and in the study of fluid-solid interactions.

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

    SciTech Connect (OSTI)

    Matthew Neurock

    2002-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in research and development of the Fischer Tropsch synthesis of converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Co and Ru metal surfaces by using ab initio density functional theoretical calculations. This includes activation of CO of CO, the hydrogenation of CH{sub x} intermediates, and the adsorption and dissociation of water. The activation of CO is studied in detail showing a strong dependence on the surface coverage, defect sites and Co-Ru alloy formation. The barriers for CO activation over the ideal (0001) surfaces are quite high making CO activation at the terrace sites unlikely under operating conditions. The calculations for the overall reaction energies at the step edges indicate that these sites are much more reactive. The hydrogenation of the CHx intermediates occurs in a sequential fashion. CH1 was found to be the most stable intermediate over various surfaces. The barriers to form both CH* as well as CH{sub 4} are both found to be highly activated and potentially difficult steps. Water which is a reaction product was found to be weakly adsorbed on Co. Analysis of the microscopic reverse reaction of water activation indicates that this process has a very low activation barrier. Consequently, any water which forms desorbs or is activated to form surface hydroxyl intermediates.

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

    SciTech Connect (OSTI)

    Brites, Vincent; Mitrushchenkov, Alexander O.; Léonard, Céline; Peterson, Kirk A.

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

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

    SciTech Connect (OSTI)

    Benecha, E. M.; Lombardi, E. B.

    2014-02-21

    Ferromagnetic ordering of transition metal dopants in semiconductors holds the prospect of combining the capabilities of semiconductors and magnetic systems in single hybrid devices for spintronic applications. Various semiconductors have so far been considered for spintronic applications, but low Curie temperatures have hindered room temperature applications. We report ab initio DFT calculations on the stability and magnetic properties of Fe and Cr impurities in diamond, and show that their ground state magnetic ordering and stabilization energies depend strongly on the charge state and type of co-doping. We predict that divacancy Cr{sup +2} and substitutional Fe{sup +1} order ferromagnetically in p-type diamond, with magnetic stabilization energies (and magnetic moment per impurity ion) of 16.9 meV (2.5 μ{sub B}) and 33.3 meV (1.0 μ{sub B}), respectively. These magnetic stabilization energies are much larger than what has been achieved in other semiconductors at comparable impurity concentrations, including the archetypal dilute magnetic semiconductor GaAs:Mn. In addition, substitutional Fe{sup +1} exhibits a strong half-metallic character, with the Fermi level crossing bands in only the spin down channel. These results, combined with diamond’s extreme properties, demonstrate that Cr or Fe dopedp-type diamond may successfully be considered in the search for room temperature spintronic materials.

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

    SciTech Connect (OSTI)

    Pilania, G.; Balachandran, P. V.; Gubernatis, J. E.; Lookman, T.

    2015-07-23

    Here we explored the use of machine learning methods for classifying whether a particularABO3chemistry forms a perovskite or non-perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, theAandBionic radii relative to the radius of O, and the bond valence distances between theAandBions from the O atoms), we used machine learning to create a hyper-dimensional partial dependency structure plot using all three feature pairs or any two of them. Doing so increased the accuracy of our predictions by 2–3 percentage points over using any one pair. We also included the Mendeleev numbers of theAandBatoms to this set of feature pairs. Moreover, doing this and using the capabilities of our machine learning algorithm, the gradient tree boosting classifier, enabled us to generate a new type of structure plot that has the simplicity of one based on using just the Mendeleev numbers, but with the added advantages of having a higher accuracy and providing a measure of likelihood of the predicted structure.

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

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

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

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

    SciTech Connect (OSTI)

    Peng, Yuan; Wang, Junling, E-mail: jlwang@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Zheng, Jianwei [Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 (Singapore); Wu, Ping [Engineering Product Development, Singapore University of Technology and Design, 20 Dover Drive, Singapore 138682 (Singapore)

    2014-10-28

    Single n-type dopant in CuO has either a deep donor level or limited solubility, inefficient in generating free electrons. We have performed ab-initio study of the donor-acceptor codoping to obtain n-type CuO. Our results show that N codoping can slightly improve the donor level of Zr and In by forming shallower n-type complexes (Zr{sub Cu}-N{sub O} and 2In{sub Cu}-N{sub O}), but their formation energies are too high to be realized in experiments. However, Li codoping with Al and Ga is found to be relatively easy to achieve. 2Al{sub Cu}-Li{sub Cu} and 2Ga{sub Cu}-Li{sub Cu} have shallower donor levels than single Al and Ga by 0.14?eV and 0.08?eV, respectively, and their formation energies are reasonably low to act as efficient codopants. Moreover, Li codoping with both Al and Ga produce an empty impurity band just below the host conduction band minimum, which may reduce the donor ionization energy at high codoping concentrations.

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

    SciTech Connect (OSTI)

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

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

    SciTech Connect (OSTI)

    Chen Shilu; Fang Weihai

    2009-08-07

    In the present paper we report a theoretical study on mechanistic photodissociation of acetaldehyde (CH{sub 3}CHO). Stationary structures for H{sub 2} and CO eliminations in the ground state (S{sub 0}) have been optimized with density functional theory method, which is followed by the intrinsic reaction coordinate and ab initio molecular dynamics calculations to confirm the elimination mechanism. Equilibrium geometries, transition states, and intersection structures for the C-C and C-H dissociations in excited states were determined by the complete-active-space self-consistent field (CASSCF) method. Based on the CASSCF optimized structures, the potential energy profiles for the dissociations were refined by performing the single-point calculations using the multireference configuration interaction method. Upon the low-energy irradiation of CH{sub 3}CHO (265 nm<{lambda}<318 nm), the T{sub 1} C-C bond fission following intersystem crossing from the S{sub 1} state is the predominant channel and the minor channel, the ground-state elimination to CH{sub 4}+CO after internal conversion (IC) from S{sub 1} to S{sub 0}, could not be excluded. With the photon energy increasing, another pathway of IC, achieved via an S{sub 1}/S{sub 0} intersection point resulting from the S{sub 1} C-C bond fission, becomes accessible and increases the yield of CH{sub 4}+CO.

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

    SciTech Connect (OSTI)

    Biswas, Parthapratim; Drabold, D. A.; Atta-Fynn, Raymond

    2014-12-28

    A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms from the networks. Two representative models with 16 and 18 at.?% of hydrogen are studied in this work. The result shows that the microstructure of the a-Si:H network consists of several microvoids and few molecular hydrogen for concentration above 15 at.?% H. The microvoids are highly irregular in shape and size, and have a linear dimension of 57?. The internal surface of a microvoid is found to be decorated with 49 hydrogen atoms in the form of monohydride SiH configurations as observed in nuclear magnetic resonance experiments. The microstructure consists of (0.91.4)% hydrogen molecules of total hydrogen in the networks. These observations are consistent with the outcome of infrared spectroscopy, nuclear magnetic resonance, and calorimetry experiments.

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

    SciTech Connect (OSTI)

    McCarthy, Kyle; Wilhelm, Ronald J.

    2014-10-01

    We present a detailed analysis of 10 proposed F and G members of the nearby, young moving group AB Doradus (ABD). Our sample was obtained using the 2.7 m telescope at the McDonald Observatory with the coude echelle spectrograph, achieving R ? 60,000 and signal-to-noise ratio ?200. We derive spectroscopic T {sub eff}, log(g), [Fe/H], and microturbulance (v{sub t} ) using a bootstrap method of the TGVIT software resulting in typical errors of 33K in T {sub eff}, 0.08 dex in log(g), 0.03 dex in [Fe/H], and 0.13 km s{sup 1} in v{sub t} . Characterization of the ABD sample is performed in three ways: (1) chemical homogeneity, (2) kinematic traceback, and (3) isochrone fitting. We find the average metal abundance is [M/H] = 0.03 0.06 with a traceback age of 125 Myr. Our stars were fit to three different evolutionary models and we found that the best match to our ABD sample is the YREC [M/H] = 0.1 model. In our sample of 10 stars, we identify 1 star that is a probable non-member, 3 enigmatic stars, and 6 stars with confirmed membership. We also present a list of chemically coherent stars from this study and the Barenfeld et al. study.

  9. Administered activity and metastatic cure probability during radioimmunotherapy of ovarian cancer in nude mice with {sup 211}At-MX35 F(ab'){sub 2}

    SciTech Connect (OSTI)

    Elgqvist, Joergen . E-mail: jorgen.elgqvist@radfys.gu.se; Andersson, Hakan; Bernhardt, Peter; Baeck, Tom; Claesson, Ingela; Hultborn, Ragnar; Jensen, Holger; Johansson, Bengt R.; Lindegren, Sture; Olsson, Marita; Palm, Stig; Warnhammar, Elisabet; Jacobsson, Lars

    2006-11-15

    Purpose: To elucidate the therapeutic efficacy of {alpha}-radioimmunotherapy of ovarian cancer in mice. This study: (i) estimated the minimum required activity (MRA), giving a reasonable high therapeutic efficacy; and (ii) calculated the specific energy to tumor cell nuclei and the metastatic cure probability (MCP) using various assumptions regarding monoclonal-antibody (mAb) distribution in measured tumors. The study was performed using the {alpha}-particle emitter Astatine-211 ({sup 211}At) labeled to the mAb MX35 F(ab'){sub 2}. Methods and Materials: Animals were inoculated intraperitoneally with {approx}1 x 10{sup 7} cells of the cell line NIH:OVCAR-3. Four weeks later animals were treated with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2} (n = 74). Another group of animals was treated with a nonspecific mAb: 100 kBq {sup 211}At-Rituximab F(ab'){sub 2} (n = 18). Eight weeks after treatment the animals were sacrificed and presence of macro- and microscopic tumors and ascites was determined. An MCP model was developed and compared with the experimentally determined tumor-free fraction (TFF). Results: When treatment was given 4 weeks after cell inoculation, the TFFs were 25%, 22%, 50%, and 61% after treatment with 25, 50, 100, or 200 kBq {sup 211}At-MX35 F(ab'){sub 2}, respectively, the specific energy to irradiated cell nuclei varying between {approx}2 and {approx}400 Gy. Conclusion: As a significant increase in the therapeutic efficacy was observed between the activity levels of 50 and 100 kBq (TFF increase from 22% to 50%), the conclusion was that the MRA is {approx}100 kBq {sup 211}At-MX35 F(ab'){sub 2}. MCP was most consistent with the TFF when assuming a diffusion depth of 30 {mu}m of the mAbs in the tumors.

  10. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    SciTech Connect (OSTI)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

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

    SciTech Connect (OSTI)

    Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

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

    SciTech Connect (OSTI)

    Nefedova, V.V.; Boldyrev, A.I.; Simons, J.

    1995-09-15

    Potential energy curves for the ground and low-lying excited states of the AH{sup 2+} (A = Mg-Ar) dications have been calculated using high-level ab initio methods with large atomic orbital basis sets. Quasi-bound potential energy curves with local minima and deprotonation barriers have been found for most of the dications studied. The energies, tunneling lifetimes, and widths of the quasi-bound states have been calculated by numerical solution of the radial Schroedinger equation using the Numeov method. All these dications except ArH{sup 2+} have low-lying states which support quasi-bound vibrational states. The ArH{sup 2+} dication has a {sup 2}{Pi}{sub i} potential energy curve with a minimum so shallow that it does not support any quasi-bound vibrational states. Results of our calculations are compared with previous ab initio calculations and available experimental data. 24 refs., 8 figs., 12 tabs.

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

    SciTech Connect (OSTI)

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

    2015-11-04

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

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

    SciTech Connect (OSTI)

    Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

    2015-04-21

    Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

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

    SciTech Connect (OSTI)

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm1) and the C-O-P vibrational modes (~995 to 1004 cm1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2OH2O vibrational modes (~3450 to 3660 cm1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

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

    SciTech Connect (OSTI)

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

    The infrared (IR) spectra of micro-hydrated Sarin•(H2O)n clusters containing between one and four explicit waters have been studied using ab initio density functional theory (DFT) methods. The phosphate group P=O bond vibration region (~1270 to 1290 cm–1) revealed the largest frequency variation with hydration, with a frequency red shift reflecting the direct hydrogen bond formation between the P=O of Sarin and water. Small variations to the P-F stretch (~810 to 815 cm–1) and the C-O-P vibrational modes (~995 to 1004 cm–1) showed that the water interactions with these functional groups were minor, and that the structures of Sarin were not extensively perturbed in the hydrated complexes. Increasing the number of explicit hydration waters produced only small vibrational changes in the lowest free energy complexes. These minor changes were consistent with a single water-phosphate hydrogen bond being the dominant structure, though a second water-phosphate hydrogen bond was observed in some complexes and was identified by an additional red shift of the P=O bond vibration. As a result, the H2O•H2O vibrational modes (~3450 to 3660 cm–1) increased in complexity with higher hydration levels and reflect the extended hydrogen bonding networks formed between the explicit waters in the hydrated Sarin clusters.

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

    SciTech Connect (OSTI)

    Gratt, L.B.; Levin, L.

    1997-12-31

    Substances released from power plants may travel through various exposure pathways resulting in human health and environmental risks. The stack air emission`s primary pathway is inhalation from the ambient air. Multipathway factors (adjustment factors to the inhalation risk) are used to evaluate the importance of non-inhalation pathways (such as ingestion and dermal contact). The multipathway factor for a specific substance is the health risk by all pathways divided by the inhalation health risk for that substance. These factors are compared for fossil fuel power stations that submitted regulatory risk assessments in compliance with California Toxic Hot Spots Act (AB2588). Substances representing the largest contributions to the cancer risk are of primary concern: arsenic, beryllium, cadmium, chromium (+6), formaldehyde, nickel, lead, selenium, and PAHs. Comparisons of the chemical-specific multipathway factors show the impacts of regulatory policy decisions on the estimated health risk for trace substances. As an example, point estimates of the soil mixing depth, varying from 1 cm to 15 cm, relate to the relative importance of the pathway. For the deeper mixing depths, the root-zone uptake by homegrown tomato plants (for assumed consumption rate of 15% for San Diego) may result in high multipathway factors for several trace metals. For shallower mixing depths, soil ingestion may become the dominant non-inhalation pathway. These differences may lead to significantly different risk estimates for similar facilities located at different California locations such as to be under local regulatory authorities. The overall multipathway factor for the total cancer risk is about 2, much smaller than some of the chemical-specific factors. Science-based multipathway analysis should reduce much of the concern that may be due to policy-based decisions on pathway selection and high-value point-estimates of the parameters.

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

    SciTech Connect (OSTI)

    Laghave, Nikhil

    2010-01-01

    Many modern scientific applications rely on highly computation intensive calculations. However, most applications do not concentrate as much on the role that input/output operations can play for improved performance and portability. Parallelizing input/output operations of large files can significantly improve the performance of parallel applications where sequential I/O is a bottleneck. A proper choice of I/O library also offers a scope for making input/output operations portable across different architectures. Thus, use of parallel I/O libraries for organizing I/O of large data files offers great scope in improving performance and portability of applications. In particular, sequential I/O has been identified as a bottleneck for the highly scalable MFDn (Many Fermion Dynamics for nuclear structure) code performing ab-initio nuclear structure calculations. We develop interfaces and parallel I/O procedures to use a well-known parallel I/O library in MFDn. As a result, we gain efficient I/O of large datasets along with their portability and ease of use in the down-stream processing. Even situations where the amount of data to be written is not huge, proper use of input/output operations can boost the performance of scientific applications. Application checkpointing offers enormous performance improvement and flexibility by doing a negligible amount of I/O to disk. Checkpointing saves and resumes application state in such a manner that in most cases the application is unaware that there has been an interruption to its execution. This helps in saving large amount of work that has been previously done and continue application execution. This small amount of I/O provides substantial time saving by offering restart/resume capability to applications. The need for checkpointing in optimization code NEWUOA has been identified and checkpoint/restart capability has been implemented in NEWUOA by using simple file I/O.

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

    SciTech Connect (OSTI)

    Matthew Neurock; Siddharth Chopra

    2003-09-11

    As the US seeks to develop an energy strategy that reduces the reliance on foreign oil, there is a renewed interest in the research and development of the Fischer Tropsch synthesis for converting syngas into long chain hydrocarbon products. This report investigates some of the basic elementary steps for Fischer-Tropsch synthesis over ideal Pt, Ru and carbon-covered Pt and Ru metal surfaces by using ab initio density functional theoretical calculations. We examine in detail the adsorption sites as well as the binding energies for C, CH, CH{sub 2}, CH3 and CH4 on Pt(111), Ru(0001), 2x2-C-Pt(111) and 2x2-C-Ru(0001). The results indicate that the binding energies increase with decreasing the hydrogen in the fragment molecule, i.e. CH{sub 4} < CH{sub 3} < CH{sub 2} < CH < C. More specifically the work analyzes the elementary steps involved in the activation of methane. This is simply the reverse set of steps necessary for the hydrogenation of C to CH{sub 4}. The results indicate that these hydrocarbon intermediates bind more strongly to Ru than Pt. The introduction of co-adsorbed carbon atoms onto both Ru(0001) as well as Pt(111) significantly increased the overall energies as well as the activation barriers for C-H bond activation. The results suggest that Ru may be so active that it initially can initially activate CH4 into CH or C but ultimately it dies because the CH and C intermediates poison the surface and thus kill its activity. Methane can dissociate on Pt but subsequent hydrocarbon coupling reactions act to remove the surface carbon.

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

    Open Energy Info (EERE)

    cda2e-3572-486a-b3aa-4129977e9ead No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1....

  1. Data:32b0abb8-a929-4537-b5ed-ab1155e4aa0b | Open Energy Information

    Open Energy Info (EERE)

    -b5ed-ab1155e4aa0b No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

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

    SciTech Connect (OSTI)

    Matthew Neurock

    2006-09-11

    One of the greatest societal challenges over the next decade is the production of cheap, renewable energy for the 10 billion people that inhabit the earth. This will require the development of various energy sources which will likely include fuels derived from methane, coal, and biomass and alternatives sources such as solar, wind and nuclear energy. One approach will be to synthesize gasoline and other fuels from simpler hydrocarbons such as CO derived from methane or other U.S. based sources such as coal. Syngas (CO and H{sub 2}) can be readily converted into higher molecular weight hydrocarbons through Fischer-Tropsch synthesis. Fischer-Tropsch (FT) synthesis involves the adsorption and the activation of CO and H{sub 2}, the subsequent propagation steps including hydrogenation and carbon-carbon coupling, followed by chain termination reactions. The current commercial catalysts are supported Co and Co-alloys particles. This project set out with the following objectives in mind: (1) understand the reaction mechanisms that control FT kinetics, (2) predict how the intrinsic metal-adsorbate bond affects the sequence of elementary steps in FT, (3) establish the effects of the reaction environment on catalytic activity and selectivity, (4) construct a first-principles based algorithm that can incorporate the detailed atomic surface structure and simulate the kinetics for the myriad of elementary pathways that make up FT chemistry, and (5) suggest a set of optimal features such as alloy composition and spatial configuration, oxide support, distribution of defect sites. As part of this effort we devoted a significant portion of time to develop an ab initio based kinetic Monte Carlo simulation which can be used to follow FT surface chemistry over different transition metal and alloy surfaces defined by the user. Over the life of this program, we have used theory and have developed and applied stochastic Monte Carlo simulations in order to establish the fundamental

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

    SciTech Connect (OSTI)

    Sun, Hongyan; Vaghjiani, Ghanshyam G.

    2015-05-26

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH2 group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C2v symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the formation of

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

    SciTech Connect (OSTI)

    Sun, Hongyan E-mail: ghanshyam.vaghjiani@us.af.mil; Vaghjiani, Ghanshyam L. E-mail: ghanshyam.vaghjiani@us.af.mil

    2015-05-28

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH{sub 2} group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C{sub 2v} symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the

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

    SciTech Connect (OSTI)

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ?95?000 cm{sup ?1}.

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

    SciTech Connect (OSTI)

    Lasoroski, Aurélie; Vuilleumier, Rodolphe; Pollet, Rodolphe

    2014-07-07

    The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.

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

    SciTech Connect (OSTI)

    Ghosh, Partha S. Arya, A. Dey, G. K.

    2014-04-24

    Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

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

    SciTech Connect (OSTI)

    Neumann, R.D.; Kirkwood, J.M.; Zoghbi, S.S.; Ernstoff, M.S.; Cornelius, E.A.; Hoffer, P.B.; Gottschalk, A.

    1985-05-01

    The authors have initiated a prospective comparative evaluation of tomographic (Pho/Con) Ga-67 (10 mCi) scintigraphy versus computerized gamma camera radioimmunoscintigraphy using anti-p97 murine MoAb (5 mCi In-111-DTPA conjugated to 1 mg MoAb + 19 mgs ''cold'' MoAb) for detection of metastatic melanoma. To date 9 patients have had both a Ga-67 scan and an anti-p97 MoAb study within a 1 month interval. The 9 patients had 45 known sites of disease greater than 1 cm minimum diameter, located in skin, soft tissue, and/or viscea. In-111-anti-p97 scans were done 72 hrs after i.v. administration of the radiolabeled MoAb mixed together with the ''cold'' carrier MoAb. Ga-67 scans were done 48-72 hrs after injection. MoAb scans detected 30/45 known sites (sensitivity=67%) while the Ga-67 scans found 29/45 of these known sites (sensitivity=64%). Heterogeneity of metastases was evident with the detection of partly overlapping subsets of metastases by the two techniques, i.e. some mets were localized with both techniques while other mets were detected by only one of the two methods. Combined detection with both techniques improved sensitivity from 64-67% to 91%. These preliminary data suggest: 1) comparable sensitivities for Ga-67 and In-111-DTPA anti-p97 scans, 2) heterogeneity of metastases with regard to the localization of these two agents, and 3) improved sensitivity by combining both techniques.

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

    SciTech Connect (OSTI)

    Ramsamooj, P.; Morris, M.; Doellgast, G.; Hantgan, R.

    1987-05-01

    Platelet aggregation is mediated by the binding of fibrinogen (FGN) to the platelet GP IIb-IIIa complex. Receptor complex was purified from a solubilized platelet membrane fraction followed by lentil-lectin affinity chromatography and gel filtration. SDS-PAGE showed the product to be the complex, GP IIb-IIIa; light scattering intensity measurements indicated a Ca/sup 2 +/-dependent complex of the appropriate MW. Purified complex was then used to raise antibodies in Balb-c mice by standard hybridoma technology; positive cells were found by ELISA enabling the detection of antibody concentrations as low as 3 ng/ml. The MoABs were purified from both culture supernatant and ascites fluid by ion exchange and protein-A affinity chromatography. Western blotting determined that CS-1 is specific for nonreduced GP IIIa but not reduced GP IIIa or any form of GP IIb. CS-1 inhibited binding of radiolabeled FGN to ADP-stimulated platelets by 40-50% over a concentration range of 5-70 ..mu..g/ml. Flow cytometric analysis confirmed that CS-1 recognized a protein on the surface of both resting and stimulated platelets. The determined specificity of CS-1 and its limited ability to inhibit FGN binding to platelets make this MoAB useful for analysis of the structural and functional relationships between fibrin(ogen) and GP IIb-IIIa.

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

    SciTech Connect (OSTI)

    Hoy, Erik P.; Mazziotti, David A.

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

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

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

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

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

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

    Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

    2016-05-11

    Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

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

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

    Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; Hunter, Seth C.; Neese, Frank; Xue, Zi-Ling

    2015-10-02

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm–1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm–1, E = 0.1(2) cm–1 and D = 13.4(6) cm–1, E = 0.3(6) cm–1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm–1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X =more » F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX63- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies eλX (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally deduced trend

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

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-11-15

    This collection of files are part of a larger dataset uploaded in support of Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (GPFA-AB, DOE Project DE-EE0006726). Phase 1 of the GPFA-AB project identified potential Geothermal Play Fairways within the Appalachian basin of Pennsylvania, West Virginia and New York. This was accomplished through analysis of 4 key criteria or ‘risks’: thermal quality, natural reservoir productivity, risk of seismicity, and heat utilization. Each of these analyses represent a distinct project task, with the fifth task encompassing combination of the 4 risks factors. Supporting data for all five tasks has been uploaded into the Geothermal Data Repository node of the National Geothermal Data System (NGDS). This submission comprises the data for Thermal Quality Analysis (project task 1) and includes all of the necessary shapefiles, rasters, datasets, code, and references to code repositories that were used to create the thermal resource and risk factor maps as part of the GPFA-AB project. The identified Geothermal Play Fairways are also provided with the larger dataset. Figures (.png) are provided as examples of the shapefiles and rasters. The regional standardized 1 square km grid used in the project is also provided as points (cell centers), polygons, and as a raster. Two ArcGIS toolboxes are available: 1) RegionalGridModels.tbx for creating resource and risk factor maps on the standardized grid, and 2) ThermalRiskFactorModels.tbx for use in making the thermal resource maps and cross sections. These toolboxes contain “item description” documentation for each model within the toolbox, and for the toolbox itself. This submission also contains three R scripts: 1) AddNewSeisFields.R to add seismic risk data to attribute tables of seismic risk, 2) StratifiedKrigingInterpolation.R for the interpolations used in the thermal resource analysis, and 3) LeaveOneOutCrossValidation.R for the cross validations used in

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

    SciTech Connect (OSTI)

    Erba, A. Mahmoud, A.; Dovesi, R.; Belmonte, D.

    2014-03-28

    A computational strategy is devised for the accurate ab initio simulation of elastic properties of crystalline materials under pressure. The proposed scheme, based on the evaluation of the analytical stress tensor and on the automated computation of pressure-dependent elastic stiffness constants, is implemented in the CRYSTAL solid state quantum-chemical program. Elastic constants and related properties (bulk, shear and Young moduli, directional seismic wave velocities, elastic anisotropy index, Poisson's ratio, etc.) can be computed for crystals of any space group of symmetry. We apply such a technique to the study of high-pressure elastic properties of three silicate garnet end-members (namely, pyrope, grossular, and andradite) which are of great geophysical interest, being among the most important rock-forming minerals. The reliability of this theoretical approach is proved by comparing with available experimental measurements. The description of high-pressure properties provided by several equations of state is also critically discussed.

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

    SciTech Connect (OSTI)

    Orlando, Roberto Erba, Alessandro; Dovesi, Roberto; De La Pierre, Marco; Zicovich-Wilson, Claudio M.

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

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

    SciTech Connect (OSTI)

    Aliano, Antonio; Catellani, Alessandra; Cicero, Giancarlo

    2011-11-21

    In this work, we report on the structural and electronic properties of amorphous In{sub 2}O{sub 3} obtained with ab initio molecular dynamics. Our results show crystal-like short range InO{sub 6} polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O-O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In{sub 2}O{sub 3}.

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

    SciTech Connect (OSTI)

    Music, Denis; Nahif, Farwah; Friederichsen, Niklas; Schneider, Jochen M.; Sarakinos, Kostas

    2011-03-14

    Al bombardment induced structural changes in {alpha}-Al{sub 2}O{sub 3} (R-3c) and {gamma}-Al{sub 2}O{sub 3} (Fd-3m) were studied using ab initio molecular dynamics. Diffusion and irradiation damage occur for both polymorphs in the kinetic energy range from 3.5 to 40 eV. However, for {gamma}-Al{sub 2}O{sub 3}(001) subplantation of impinging Al causes significantly larger irradiation damage and hence larger mobility as compared to {alpha}-Al{sub 2}O{sub 3}. Consequently, fast diffusion along {gamma}-Al{sub 2}O{sub 3}(001) gives rise to preferential {alpha}-Al{sub 2}O{sub 3}(0001) growth, which is consistent with published structure evolution experiments.

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

    SciTech Connect (OSTI)

    Koizumi, Kenichi; Nobusada, Katsuyuki; Boero, Mauro

    2015-12-31

    Ab initio molecular dynamics simulations have been used to inspect the adsorption of O{sub 2} to a small gold-copper alloy cluster supported on graphene. The exposed Cu atom in this cluster acts as a crucial attractive site for the approaching of O{sub 2} and consequently widens the reaction channel for the adsorption process. Conversely, a pure Au cluster on the same graphene support is inactive for the O{sub 2} adsorption because the corresponding reaction channel for the adsorption is very narrow. These results clearly indicate that doping a different metal to the Au cluster is a way to enhance the oxygen adsorption and to promote catalytic reactions.

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

    SciTech Connect (OSTI)

    Taioli, Simone; Garberoglio, Giovanni; Simonucci, Stefano; Beccara, Silvio a; Aversa, Lucrezia; Nardi, Marco; Verucchi, Roberto; Iannotta, Salvatore; Dapor, Maurizio; and others

    2013-01-28

    In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-of-equilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C{sub 60} collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C{sub 60} impact on the Si surface is in good agreement with our experimental findings.

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

    SciTech Connect (OSTI)

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

    2014-12-11

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

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

    SciTech Connect (OSTI)

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

    2015-02-09

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

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

    SciTech Connect (OSTI)

    Jakse, N.; Pasturel, A.

    2014-12-21

    In the present work, the structural and dynamic properties of liquid and undercooled boron are investigated by means of ab initio molecular dynamics simulation. Our results show that both liquid and undercooled states present a well pronounced short-range order (SRO) mainly due to the formation of inverted umbrella structural units. Moreover, we observe the development of a medium-range order (MRO) in the undercooling regime related to the increase of inverted umbrella structural units and of their interconnection as the temperature decreases. We also evidence that this MRO leads to a partial crystallization in the β-rhombohedral crystal below T = 1900 K. Finally, we discuss the role played by the SRO and MRO in the nearly Arrhenius evolution of the diffusion and the non-Arrhenius temperature dependence of the shear viscosity, in agreement with the experiment.

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

    SciTech Connect (OSTI)

    Jin, K.; Xiao, H. Y. [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Zhang, Y. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Weber, W. J., E-mail: wjweber@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2014-05-19

    Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

  5. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect (OSTI)

    Allers, K. N.; Liu, Michael C.; Cushing, Michael C.; Dupuy, Trent J.; Mathews, Geoffrey S.; Shkolnik, Evgenya; Reid, I. Neill; Cruz, Kelle L.; Vacca, W. D.

    2009-05-20

    We report the discovery of a young, 0.''16 binary, 2M2234+4041AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field ultracool dwarfs. Spatially resolved near-infrared photometry and spectroscopy indicate that the luminosity and temperature ratios of the system are near unity. From optical and near-infrared spectroscopy, we determine a composite spectral type of M6 for the system. Gravity-sensitive spectral features in the spectra of 2M2234+4041AB are best matched to those of young objects ({approx}1 Myr old). A comparison of the T {sub eff} and age of 2M2234+4041AB to evolutionary models indicates that the mass of each component is 0.10{sup +0.075} {sub -0.04} M {sub sun}. Emission lines of H{alpha} in the composite optical spectrum of the system and Br{gamma} in spatially resolved near-IR spectra of the two components indicate that the system is actively accreting. Both components of the system have IR excesses, indicating that they both harbor circumstellar disks. Though 2M2234+4041AB was originally identified as a young field dwarf, it lies 1.'5 from the well-studied Herbig Ae/Be star, LkH{alpha}233. The distance to LkH{alpha}233 is typically assumed to be 880 pc. It is unlikely that 2M2234+4041AB could be this distant, as it would then be more luminous than any known Taurus objects of similar spectral type. We re-evaluate the distance to the LkH{alpha}233 group and find a value of 325{sup +72} {sub -50} pc, based on the Hipparcos distance to a nearby B3-type group member (HD 213976). 2M2234+4041AB is the first low-mass star to be potentially associated with the LkH{alpha}233 group. At a distance of 325 pc, its projected physical separation is 51 AU, making it one of the growing number of wide, low-mass binaries found in young star-forming regions.

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

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

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; Martínez, Todd J.; Gordon, Mark S.

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

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

    SciTech Connect (OSTI)

    Jackson, Bret; Nattino, Francesco; Kroes, Geert-Jan

    2014-08-07

    The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrational basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.

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

    SciTech Connect (OSTI)

    Veals, Jeffrey D.; Thompson, Donald L.

    2014-04-21

    Density functional theory and ab initio methods are employed to investigate decomposition pathways of 1,3,3-trinitroazetidine initiated by unimolecular loss of NO{sub 2} or HONO. Geometry optimizations are performed using M06/cc-pVTZ and coupled-cluster (CC) theory with single, double, and perturbative triple excitations, CCSD(T), is used to calculate accurate single-point energies for those geometries. The CCSD(T)/cc-pVTZ energies for NO{sub 2} elimination by NN and CN bond fission are, including zero-point energy (ZPE) corrections, 43.21 kcal/mol and 50.46 kcal/mol, respectively. The decomposition initiated by trans-HONO elimination can occur by a concerted H-atom and nitramine NO{sub 2} group elimination or by a concerted H-atom and nitroalkyl NO{sub 2} group elimination via barriers (at the CCSD(T)/cc-pVTZ level with ZPE corrections) of 47.00 kcal/mol and 48.27 kcal/mol, respectively. Thus, at the CCSD(T)/cc-pVTZ level, the ordering of these four decomposition steps from energetically most favored to least favored is: NO{sub 2} elimination by NN bond fission, HONO elimination involving the nitramine NO{sub 2} group, HONO elimination involving a nitroalkyl NO{sub 2} group, and finally NO{sub 2} elimination by CN bond fission.

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

    SciTech Connect (OSTI)

    Sotoudeh, M.; Mohammadizadeh, M. R.; Hashemifar, S. J.; Abbasnejad, M.

    2014-02-15

    Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO{sub 2} in the anatase phase. Based on our calculations, O/Ti termination is the most stable one, and it appears that p-states of deep and surface O atoms and d-orbitals of surface Ti atoms have roles in the valence band and, the conduction band comes from the d-orbitals of deep Ti atoms. Although, no considerable change was seen during H doping, a mid-gap state appeared below the conduction band in the O vacancy configuration. In the framework of ab-initio atomistic thermodynamics, we argue that the anatase TiO{sub 2} prefers a defected O layer termination in the [001] direction. The obtained electronic structures indicate that H doping in the bulk creates the empty mid-gap state below the conduction band and hence decreases the band gap of the system. This phenomenon may explain the enhanced photocatalytic activity of the anatase TiO{sub 2} (001) surface after hydrogenation.

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

    SciTech Connect (OSTI)

    Ganesh, Panchapakesan; Jiang, Deen; Kent, Paul R

    2011-01-01

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

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

    SciTech Connect (OSTI)

    Ganesh, P.; Jiang, D.; Kent, P.R.C.

    2011-03-31

    Lithium-ion batteries have the potential to revolutionize the transportation industry, as they did for wireless communication. A judicious choice of the liquid electrolytes used in these systems is required to achieve a good balance among high-energy storage, long cycle life and stability, and fast charging. Ethylene-carbonate (EC) and propylene-carbonate (PC) are popular electrolytes. However, to date, almost all molecular-dynamics simulations of these fluids rely on classical force fields, while a complete description of the functionality of Li-ion batteries will eventually require quantum mechanics. We perform accurate ab initio molecular-dynamics simulations of ethylene- and propylene-carbonate with LiPF6 at experimental concentrations to build solvation models which explain available neutron scattering and nuclear magnetic resonance (NMR) results and to compute Li-ion solvation energies and diffusion constants. Our results suggest some similarities between the two liquids as well as some important differences. Simulations also provide useful insights into formation of solid-electrolyte interphases in the presence of electrodes in conventional Li-ion batteries.

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

    SciTech Connect (OSTI)

    Hackett, Micah J.; Was, Gary S.

    2008-07-01

    Deleterious effects of radiation in nuclear reactor systems cause material degradation and the potential for component failure. Radiation damage is fundamentally due to freely migrating point defects produced in collision cascades. A reduction in the freely migrating point defect population should, then, reduce radiation damage and increase component lifetime. The addition of oversized solute atoms such as Zr or Hf to 316SS, a common structural material in reactors, is expected to reduce point defect population through a trapping mechanism that enhances recombination. The mechanism, however, requires a strong binding energy between the oversized solute atom and vacancies in order for the mechanism to significantly reduce the defect population. Experimental measurements of this binding energy are unavailable, but can be determined with atomistic calculations. Ab initio methods are used here to determine binding energies and atomic volumes of either Hf or Zr oversized solutes with vacancies in a face-centered cubic Fe matrix. The binding energies are then used to parameterize a kinetic rate-theory model, which is used here to calculate radiation-induced segregation (RIS). The calculated values of RIS are then compared to experimental measurements to benchmark the calculations and offer insight into the proposed point defect trapping mechanism. (author)

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

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

    Liu, Bin; Yuan, Fenglin; Jin, Ke; Zhang, Yanwen; Weber, William J.

    2015-10-06

    Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atomsmore » and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.« less

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

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

    Baptiste Dafflon

    2015-04-07

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

  15. 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 (OSTI)

    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)].

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

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

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

    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

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    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.

  4. abs.published.pdf

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

  5. abs.submitted.pdf

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

  6. abs_tamu.dvi

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

  7. oganesian1_ab

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

  8. Exhaust Heat Recovery for Rural Alaskan Diesel Generators

    Broader source: Energy.gov [DOE]

    Poster presentation at the 2007 Diesel Engine-Efficiency & Emissions Research Conference (DEER 2007). 13-16 August, 2007, Detroit, Michigan. Sponsored by the U.S. Department of Energy's (DOE) Office of FreedomCAR and Vehicle Technologies (OFCVT).

  9. Rebate Program Helping Alaskan Homeowners | Department of Energy

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

    "Lots of people are surprised at how much they're saving and how much more comfortable they are," Sherrie says. Jordan Marshall decided his 56-year-old home was the perfect ...

  10. Wind Farm Brings Clean, Affordable Energy to Alaskan Cooperative

    Office of Energy Efficiency and Renewable Energy (EERE)

    How can we make it easier for more communities to use wind power? Lessons can be learned from Wind Powering America’s Wind Cooperatives of the Year winners and their innovative wind projects.