Sample records for ruby abs alaskan

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to: navigation, searchOf KilaueaInformationCygnet.7413°, -155.488° Project Phase Phase 4

  2. Developing Alaskan Sustainable Housing

    Office of Energy Efficiency and Renewable Energy (EERE)

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

  3. ABS Alaskan Inc | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDIT REPORT Americium/Curium Vitrification4th Day Energy JumpEspana SAABS

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    in Alaskan North Slope Oil Facilities Kathleen E. Duncan,in Alaskan North Slope oil production facilities. Title:in Alaskan North Slope Oil Facilities Authors: Kathleen E.

  5. Climate - Monitoring changes in Alaskan permafrost ... | ornl...

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

    CLIMATE - Monitoring changes in Alaskan permafrost ... An Oak Ridge National Laboratory-led team is observing how thawing of permafrost, or frozen soil, affects the carbon cycle in...

  6. U-148: ActiveScriptRuby GRScript18.dll ActiveX Control Ruby Code Execution Vulnerability

    Broader source: Energy.gov [DOE]

    The vulnerability is caused due to an error in GRScript18.dll and can be exploited to execute arbitrary Ruby commands.

  7. Women @ Energy: Ruby Leung | Department of Energy

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your DensityEnergy U.S.-China Electric VehicleCenters | DepartmentKavita Ravi WomenPersis DrellRobynRuby Leung

  8. Ruby Canyon Engineering Inc | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries Pvt Ltd Jump to:Roscommon County,Vermont: Energy Resources JumpRuby Canyon

  9. Ruby, Alaska: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries Pvt Ltd Jump to:Roscommon County,Vermont: Energy Resources JumpRuby

  10. Ruby, Alaska: Energy Resources | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries Pvt Ltd Jump to:Roscommon County,Vermont: Energy Resources JumpRuby

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to: navigation, searchOf KilaueaInformationCygnet < MHKSound, NY ProjectAdams

  12. STATIC ANALYSIS FOR RUBY IN THE PRESENCE OF GRADUAL TYPING MICHAEL JOSEPH EDGAR

    E-Print Network [OSTI]

    STATIC ANALYSIS FOR RUBY IN THE PRESENCE OF GRADUAL TYPING MICHAEL JOSEPH EDGAR Department Advisor i #12;STATIC ANALYSIS FOR RUBY IN THE PRESENCE OF GRADUAL TYPING by MICHAEL JOSEPH EDGAR THESIS

  13. Geologic Setting of the Central Alaskan Hot Springs Belt: Implications...

    Open Energy Info (EERE)

    Sustainable Energy Production Jump to: navigation, search OpenEI Reference LibraryAdd to library Thesis: Geologic Setting of the Central Alaskan Hot Springs Belt: Implications for...

  14. alaskan arctic tundra: Topics by E-print Network

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

    Alaskan arctic lake Sally MacIntyre,a,b* Geosciences Websites Summary: . In summers with cold surface temperatures, the surface energy fluxes which induce mixing by heat loss...

  15. alaskan arctic coastal: Topics by E-print Network

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

    Alaskan arctic lake Sally MacIntyre,a,b* Geosciences Websites Summary: . In summers with cold surface temperatures, the surface energy fluxes which induce mixing by heat loss...

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    in Alaskan North Slope oil production facilities. Title:Profiling Despite oil production from several major16) was isolated from oil-production water and has optimal

  17. Alaskan Wind Industries | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDIT REPORT Americium/CuriumAgua Caliente Solar PowerAlaskan Wind

  18. U-157: Ruby Mail Gem Directory Traversal and Shell Command Injection Vulnerabilities

    Broader source: Energy.gov [DOE]

    Some vulnerabilities have been reported in the Mail gem for Ruby, which can be exploited by malicious people to manipulate certain data and compromise a vulnerable system.

  19. Development of Alaskan gas hydrate resources

    SciTech Connect (OSTI)

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

    1991-06-01T23:59:59.000Z

    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.

  20. Which ruby's mine?: Emily Dickinson's search for a meaningful existence.

    E-Print Network [OSTI]

    Lowrey, Robert Edward

    1964-01-01T23:59:59.000Z

    of their number, Emzzp &!ashburn, nad fa len ill with difzicult case of Lurg Eever, " and, that the head mistress y! is s Iyons had commended 51iss W. to . ~ she 'r] prayers, adding that she thought "they] had occasion to mizgle gratitude with , their] pe... OF ARTS August 1964 I. josb t E "j'h WHICH RUBY'S MINE?: EMILY DICKINSON'S SEARCH FOR A MEANINGFUL EXIS1ENCE A Thesis Robert Edward Lowrey Approved as to style and content by:. C irman of Committee) Head of De artment) (Mem er) (Member)k August...

  1. Thermodynamics for Single-Molecule Stretching Experiments J. M. Rubi,*, D. Bedeaux, and S. Kjelstrup

    E-Print Network [OSTI]

    Kjelstrup, Signe

    Thermodynamics for Single-Molecule Stretching Experiments J. M. Rubi,*, D. Bedeaux, and S to construct nonequilibrium thermodynamics for systems too small to be considered thermodynamically be viewed as a large thermodynamic system, we discuss the validity of nonequilibrium thermodynamics

  2. Contribution of Alaskan glaciers to sea-level rise derived from satellite imagery

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    1 Contribution of Alaskan glaciers to sea-level rise derived from satellite imagery BERTHIER E.1: Berthier E., Schiefer E., Clarke G.K.C., Menounos B. & Remy, F. Contribution of Alaskan glaciers to sea.1038/ngeo737 #12;2 Over the past 50 years, retreating glaciers and ice caps contributed 0.5mm yr-1 to sea

  3. Seasonal variation of upwelling in the Alaskan Beaufort Sea: Impact of sea ice cover

    E-Print Network [OSTI]

    Pickart, Robert S.

    [2] It has long been known that upwelling takes place in the western Arctic Ocean along the edgesSeasonal variation of upwelling in the Alaskan Beaufort Sea: Impact of sea ice cover Lena M to characterize differences in upwelling near the shelf break in the Alaskan Beaufort Sea due to varying sea ice

  4. MULTIMEDIA INSTRUCTIONS IN IA-64 Ruby B. Lee, A. Murat Fiskiran and Abdulla Bubshait

    E-Print Network [OSTI]

    Lee, Ruby B.

    MULTIMEDIA INSTRUCTIONS IN IA-64 Ruby B. Lee, A. Murat Fiskiran and Abdulla Bubshait Department discuss the integer and floating-point multimedia instructions in the IA-64 instruction-set architecture (ISA). These multimedia instructions implement subword parallelism, also called packed parallelism

  5. Towards Dynamic Data-Driven Management of the Ruby Gulch Waste Repository

    E-Print Network [OSTI]

    Parashar, Manish

    Towards Dynamic Data-Driven Management of the Ruby Gulch Waste Repository Manish Parashar1 Waste Repository. 1 Introduction The dynamic, data driven application systems (DDDAS) paradigm.versteeg@inl.gov Abstract. Previous work in the Instrumented Oil-Field DDDAS project has enabled a new generation of data

  6. Developing a Successful Riparian-Wetland Grazing Management Plan for the Upper Ruby River Cattle

    E-Print Network [OSTI]

    . In 1990 the Beaverhead National Forest started to prepare an Environmental Impact Statement (EIS) for the allotment. The draft EIS became a focal point for the various groups. The major concern with the Upper Ruby Statement (EIS) for the Allotment. The draft EIS became a focal point for the various groups. All sides

  7. A Process-based Analysis of Methane Exchanges Between Alaskan Terrestrial Ecosystems and the Atmosphere

    E-Print Network [OSTI]

    Zhuang, Qianlai.

    We developed and used a new version of the Terrestrial Ecosystem Model (TEM) to study how rates of methane (CH4) emissions and consumption in Alaskan soils have changed over the past century in response to observed changes ...

  8. Engineering properties of Resedimented Ugnu Clay from the Alaskan North Slope

    E-Print Network [OSTI]

    Jones, Cullen A. (Cullen Albert)

    2010-01-01T23:59:59.000Z

    This research determined the engineering properties of laboratory Resedimented Ugnu Clay (RUC) specimens created using recovered material from 3800 ft below the surface of the Alaskan Northern Slope to aid with future ...

  9. method shelters Ruby [1] Open class MultiJava [6] Open

    E-Print Network [OSTI]

    Chiba, Shigeru

    setBorder 3. 2 3. 1 exposedly hiddenly 4 #12;29 (2012 ) 5 1 shelter win7; 2 revise Window{ 3 void set1 29 (2012 ) method shelters 1 Ruby [1] Open class MultiJava [6] Open class GluonJ [5;2 29 (2012 ) method shelters 2 Windows XP GUI Window Windows 7 GUI ( 1) "revise C{ML0 ML1 ....}" C ML

  10. 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.

    2009-09-16T23:59:59.000Z

    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.

  11. Development of Alaskan gas hydrate resources. Final report

    SciTech Connect (OSTI)

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

    1991-06-01T23:59:59.000Z

    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.

  12. Late nineteenth to early twenty-first century behavior of Alaskan glaciers as indicators of changing regional climate

    E-Print Network [OSTI]

    Late nineteenth to early twenty-first century behavior of Alaskan glaciers as indicators 19th to early 21st century behavior of Alaskan glaciers. Weather station temperature data document of glaciers to this regional climate change, a comprehensive analysis was made of the recent behavior

  13. Five Stages of the Alaskan Arctic Cold Season with Ecosystem Implications

    E-Print Network [OSTI]

    Sturm, Matthew

    1 Five Stages of the Alaskan Arctic Cold Season with Ecosystem Implications Peter Q. Olsson1 ecosystem processes. During the two autumnal stages (Early Snow and Early Cold) soils remain warm, unfrozen with the least amount of biological activity and have the least impact on the ecosystem. However, Early Snow

  14. Temperature and peat type control CO2 and CH4 production in Alaskan permafrost peats

    E-Print Network [OSTI]

    Temperature and peat type control CO2 and CH4 production in Alaskan permafrost peats C . C . T R E Hampshire, Durham, NH, USA, 3 Department of Natural Resources and the Environment, University of New carbon (SOC) losses following perma- frost thaw in peat soils across Alaska. We compared the carbon

  15. Alaskan National Park Glaciers: Status and Trends Second Progress Report: March 30, 2012

    E-Print Network [OSTI]

    Loso, Michael G.

    Alaskan National Park Glaciers: Status and Trends Second Progress Report: March 30, 2012 Anthony;_________________________________________________________________________________________ Cover photo: Knife Creek Glacier in June 2011. The tephra-covered ablation zone of the "fourth" glacier is visible in the middle distance, while in the right foreground a moat is visible where the "first" glacier

  16. Alaskan National Park Glaciers: Status and Trends First Progress Report: September 30, 2011

    E-Print Network [OSTI]

    Loso, Michael G.

    Alaskan National Park Glaciers: Status and Trends First Progress Report: September 30, 2011 Minor photo: Margerie Glacier in July 2011 with Grand Pacific Glacier debris-covered terminus in foreground. Glacier Bay National Park and Preserve July 13, 2011. JT Thomas photo. Above: A valley recently

  17. Seasonal variation of upwelling in the Alaskan Beaufort Sea: Impact of sea ice cover

    E-Print Network [OSTI]

    Pickart, Robert S.

    the shelfbreak.18 19 20 21 22 #12;2 INTRODUCTION23 It has long been known that upwelling takes place Seasonal variation of upwelling in the Alaskan Beaufort Sea: Impact of sea ice cover Lena M deployed from August 2002 September 2004 are used to2 characterize differences in upwelling near

  18. Seasonal variation of upwelling in the Alaskan Beaufort Sea Lena M. Schulze1

    E-Print Network [OSTI]

    Pickart, Robert S.

    ;2 INTRODUCTION23 It has long been known that upwelling takes place in the western Arctic Ocean along the edges-edge waves [e.g. Aagaard32 and Roach, 1990]. Recently, more attention has been paid to upwelling away from Seasonal variation of upwelling in the Alaskan Beaufort Sea Lena M. Schulze1 , Robert S

  19. 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

    1984-01-01T23:59:59.000Z

    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.

  20. Vegetation responses in Alaskan arctic tundra after 8 years of a summer warming and winter snow

    E-Print Network [OSTI]

    Ickert-Bond, Steffi

    by insulating vegetation from winter wind and temperature extremes, modifying winter soil temperaturesVegetation responses in Alaskan arctic tundra after 8 years of a summer warming and winter snow ) open-topped fiberglass chambers (OTCs) to study the effects of changes in winter snow cover and summer

  1. Refinement of the twinned structure of cymrite from the Ruby Creek deposit (Alaska)

    SciTech Connect (OSTI)

    Bolotina, N. B.; Rastsvetaeva, R. K., E-mail: rast@ns.crys.ras.ru; Kashaev, A. A. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2010-07-15T23:59:59.000Z

    The mineral cymrite from the Ruby Creek deposit (Alaska) was reinvestigated by X-ray diffraction in a pseudo-orthorhombic unit cell with a = 5.3350(1) A, b = 36.9258(8) A, c = 7.6934(1) A, {beta} = 90.00(1){sup o}. A twin law corresponding to a sixfold axis was revealed for the first time. The structure was refined in the monoclinic space group P12{sub 1}1 to the R factor of 5.4%. The Al and Si atoms are assumed to be ordered within a double layer. The rotation of the cation sublattice by 60{sup o} around the c axis leads to the disorder of the T sites in the crystal structure (T = Al, Si).

  2. Note: A portable, light-emitting diode-based ruby fluorescence spectrometer for high-pressure calibration

    SciTech Connect (OSTI)

    Feng Yejun [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2011-04-15T23:59:59.000Z

    Ruby (Al{sub 2}O{sub 3}, with {approx}0.5 wt. % Cr doping) is one of the most widely used manometers at the giga-Pascal scale. Traditionally, its fluorescence is excited with intense laser sources. Here, I present a simple, robust, and portable design that employs light-emitting diodes (LEDs) instead. This LED-based system is safer in comparison with laser-based ones.

  3. AB Space Engine

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-02T23:59:59.000Z

    On 4 January 2007 the author published the article Wireless Transfer of Electricity in Outer Space in http://arxiv.org wherein he offered and researched a new revolutionary method of transferring electric energy in space. In that same article, he offered a new engine which produces a large thrust without throwing away large amounts of reaction mass (unlike the conventional rocket engine). In the current article, the author develops the theory of this kind of impulse engine and computes a sample project which shows the big possibilities opened by this new AB-Space Engine. The AB-Space Engine gets the energy from ground-mounted power; a planet electric station can transfer electricity up to 1000 millions (and more) of kilometers by plasma wires. Author shows that AB-Space Engine can produce thrust of 10 tons (and more). That can accelerate a space ship to some thousands of kilometers/second. AB-Space Engine has a staggering specific impulse owing to the very small mass expended. The AB-Space Engine reacts not by expulsion of its own mass (unlike rocket engine) but against the mass of its planet of origin (located perhaps a thousand of millions of kilometers away) through the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen.

  4. Alaskan Ice Road Water Supplies Augmented by Snow Barriers | Department of

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your Density Isn't Your Destiny: The Future of1Albuquerque, NM - Buildinginaugural U.S.EnergyEnergy Alaskan

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

    SciTech Connect (OSTI)

    Godwin Chukwu

    2004-01-01T23:59:59.000Z

    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.

  6. PUBLISHED ONLINE: 17 JANUARY 2010 | DOI: 10.1038/NGEO737 Contribution of Alaskan glaciers to sea-level rise

    E-Print Network [OSTI]

    Berthier, Etienne

    LETTERS PUBLISHED ONLINE: 17 JANUARY 2010 | DOI: 10.1038/NGEO737 Contribution of Alaskan glaciers. Menounos5 and F. Rmy1,2 Over the past 50 years, retreating glaciers and ice caps contributed 0.5 mm yr-1 of a limited number of glaciers that are extrapolated to constrain ice wastage in the many thousands of others

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

    SciTech Connect (OSTI)

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

    2002-09-01T23:59:59.000Z

    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 analytical models were developed to study the flow of GTL and GTL/crude oil blends through TAPS in both commingled and batch flow models. The economics of GTL transportations by either commingled or batching mode were evaluated. The choice of mode of transportation of GTL products through TAPS would depend on the expected purity of the product and a trade-off between loss in product value due to contamination and cost of keeping the product pure at the discharge terminal.

  8. AB Levitator and Electricity Storage

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-03-01T23:59:59.000Z

    The author researched this new idea - support of flight by any aerial vehicles at significant altitude solely by the magnetic field of the planet. It is shown that current technology allows humans to create a light propulsion (AB engine) which does not depend on air, water or ground terrain. Simultaniosly, this revolutionary thruster is a device for the storage of electricity which is extracted and is replenished (during braking) from/into the storage with 100 percent efficiency. The relative weight ratio of this engine is 0.01 - 0.1 (from thrust). For some types of AB engine (toroidal form) the thrust easily may be changed in any direction without turning of engine. The author computed many projects using different versions of offered AB engine: small device for levitation-flight of a human (including flight from Earth to Outer Space), fly VTOL car (track), big VTOL aircrat, suspended low altitude stationary satellite, powerful Space Shuttle-like booster for travel to the Moon and Mars without spending energy (spended energy is replenished in braking when ship returns from other planet to its point of origin), using AB-devices in military, in sea-going ships (submarimes), in energy industry (for example. as small storage of electric energy) and so on. The vehicles equipped with AB propulsion can take flight for days and cover distances of tens thousands of kilometers at hypersonic or extra-atmosphere space speeds. The work contains tens of inventions and innovations which solves problems and breaks limitations which appear in solution of these very complex revolutionary ideas. Key word: AB levitator, levitation, non-rocket outer space flight, electric energy storage, AB propulsion, AB engine, Bolonkin.

  9. Thermonuclear Reflect AB-Reactor

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-26T23:59:59.000Z

    The author offers a new kind of thermonuclear reflect reactor. The remarkable feature of this new reactor is a three net AB reflector, which confines the high temperature plasma. The plasma loses part of its energy when it contacts with the net but this loss can be compensated by an additional permanent plasma heating. When the plasma is rarefied (has a small density), the heat flow to the AB reflector is not large and the temperature in the triple reflector net is lower than 2000 - 3000 K. This offered AB-reactor has significantly less power then the currently contemplated power reactors with magnetic or inertial confinement (hundreds-thousands of kW, not millions of kW). But it is enough for many vehicles and ships and particularly valuable for tunnelers, subs and space apparatus, where air to burn chemical fuel is at a premium or simply not available. The author has made a number of innovations in this reactor, researched its theory, developed methods of computation, made a sample computation of typical project. The main point of preference for the offered reactor is its likely cheapness as a power source. Key words: Micro-thermonuclear reactor, Multi-reflex AB-thermonuclear reactor, Self-magnetic AB-thermonuclear reactor, aerospace thermonuclear engine.

  10. Exports of Alaskan north slope oil. Introduced in the House of Representatives, One Hundred Fourth Congress, First Session, June 15, 1995

    SciTech Connect (OSTI)

    NONE

    1995-12-31T23:59:59.000Z

    The bill addresses H.R. 70 a bill to permit exports of certain domestically produced oil. The background and need for the legislation is provided. The bill would amend the Mineral Leasing Act to allow exports of Alaskan North Slope oil under certain conditions.

  11. Solibro AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:Ezfeedflag JumpID-f < RAPID‎SolarCity Corp Jump to:Solibro AB Jump to: navigation, search

  12. Minesto AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to: navigation, searchOfRose BendMiasole Inc JumpMicroPlanet Name:I & IIMinesto AB Jump to:

  13. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Thomas D. Khne

    2013-03-26T23:59:59.000Z

    Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method and the recently devised efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, which unifies best of both schemes are discussed. The predictive power of this novel second-generation Car-Parrinello approach is demonstrated by a series of applications ranging from liquid metals, to semiconductors and water. This development allows for ab-initio molecular dynamics simulations on much larger length and time scales than previously thought feasible.

  14. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Khne, Thomas D

    2012-01-01T23:59:59.000Z

    Computer simulations and molecular dynamics in particular, is a very powerful method to provide detailed and essentially exact informations of classical many-body problems. With the advent of \\textit{ab-initio} molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method as well as novel hybrid scheme that unifies best of either approach are discussed. The predictive power is demonstrated by a series of applications ranging from insulators to semiconductors and even metals in condensed phases.

  15. Molecular dynamics simulation and ab intio studies of electrolytes...

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

    Molecular dynamics simulation and ab intio studies of electrolytes and electrolyteelectrode interfaces Molecular dynamics simulation and ab intio studies of electrolytes and...

  16. abs: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 2 -Ammonia Borane...

  17. Svensk Krnbrnslehantering AB Swedish Nuclear Fuel

    E-Print Network [OSTI]

    Ds, Kristofer

    Svensk Krnbrnslehantering AB Swedish Nuclear Fuel and Waste Management Co Box 250, SE-101 24.skb.se. #12;3 Abstract In the safety assessment of a potential repository for spent nuclear fuel

  18. Exotic Nuclear Structures and Reactions from an Ab Initio Perspective

    E-Print Network [OSTI]

    Feldmeier, Hans

    -505 -5 0 5 #12;Nuclear Degrees of Freedom Nordic Winter Meeting on FAIR Physics - 2 nucleon few;Modern Nuclear Structure ­ Ab Initio Nordic Winter Meeting on FAIR Physics - 3 Ab Initio : from;Modern Nuclear Structure ­ Ab Initio Nordic Winter Meeting on FAIR Physics - 6 Ab initio treatment: solve

  19. Attachment B Applicants must submit properly completed 1(A/B), S1(A/B), and S5(A/B) forms to certify or precertify

    E-Print Network [OSTI]

    1 Attachment B Applicants must submit properly completed 1(A/B), S1(A/B), and S5(A/B) forms of the facility Specific fuel type Source of the fuel (onsite, delivered, etc.) #12;2 The S5 form and they each have 3 delivery entities, then 15 S5 form "packets" are required, all with all three sections

  20. MELCOR 1.8.2 assessment: Aerosol experiments ABCOVE AB5, AB6, AB7, and LACE LA2

    SciTech Connect (OSTI)

    Souto, F.J.; Haskin, F.E. [Univ. of New Mexico, Albuquerque, NM (United States). Dept. of Chemical and Nuclear Engineering; Kmetyk, L.N. [Sandia National Labs., Albuquerque, NM (United States)

    1994-10-01T23:59:59.000Z

    The MELCOR computer code has been used to model four of the large-scale aerosol behavior experiments conducted in the Containment System Test Facility (CSTF) vessel. Tests AB5, AB6 and AB7 of the ABCOVE program simulate the dry aerosol conditions during a hypothetical severe accident in an LMFBR. Test LA2 of the LACE program simulates aerosol behavior in a condensing steam environment during a postulated severe accident in an LWR with failure to isolate the containment. The comparison of code results to experimental data show that MELCOR is able to correctly predict most of the thermal-hydraulic results in the four tests. MELCOR predicts reasonably well the dry aerosol behavior of the ABCOVE tests, but significant disagreements are found in the aerosol behavior modelling for the LA2 experiment. These results tend to support some of the concerns about the MELCOR modelling of steam condensation onto aerosols expressed in previous works. During these analyses, a limitation in the MELCOR input was detected for the specification of the aerosol parameters for more than one component. A Latin Hypercube Sampling (LHS) sensitivity study of the aerosol dynamic constants is presented for test AB6. The study shows the importance of the aerosol shape factors in the aerosol deposition behavior, and reveals that MELCOR input/output processing is highly labor intensive for uncertainty and sensitivity analyses based on LHS.

  1. 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

    1993-12-01T23:59:59.000Z

    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.

  2. -Ammonia Borane (3) -Polyether ammnonia borane (AB)

    E-Print Network [OSTI]

    Hong, Deog Ki

    ( 7) [3]. 7. AB . [1] Kim, Y.; Kim, Y.; Yeo, S.; Kim, K.; Koh, K. J.-E.; Seo, J.-E.; Shin, S. J.; Choi, D.-K.; Yoon, C. W.; Nam, S. W. J. Power Sources 2013, 229, 170. [2] Seo, J.-E et al. J. Power

  3. Engineering Science AB: Electrical Rev. Aug 2014 1/3

    E-Print Network [OSTI]

    Engineering Science AB: Electrical Rev. Aug 2014 1/3 Plan of Study for the Electrical System Programming & Machine Organization ___________ Sophomore Forum ___________ Electrical Engineering ___________ ___________ ___________ ___________ #12;Engineering Science AB: Electrical Rev. Aug 2014 2/3 Hardware CIRCLE ONE ES 52

  4. AB3 Proton NMR Using Tensor Algebra Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    AB3 Proton NMR Using Tensor Algebra Frank Rioux Professor Emeritus of Chemistry CSB|SJU The purpose of this tutorial is to calculate the NMR spectrum of a four proton AB3 system in Hz) are for the AB3 proton system 1,1dichloroethane at 60 MHz. A 350.0 B 120.0 Jab 10.00 Hamiltonian

  5. PAST RECIPIENTS OF THE HAA AWARD 1990 Harriet B. Belin, AB '43

    E-Print Network [OSTI]

    Grossman, ABE '66 Alan H. Hammerman AB '55 M. Carolyn Hughes AB '54 Suzanne S. Labiner, MAT '55 Stanley Jonathan Byrnes DBA '80 Michael Holland AB '66 Barbara Meyer AB '62 Roland Smith EdD '88 Beverly Sullivan

  6. AB Tehachapi Wind Farm | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDITCaliforniaWeifangwiki Home Jweers's APTAPFinal Report |AB Tehachapi

  7. Ab initio molecular dynamics simulations of ionsolid interactio...

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

    interactions in materials, with the determination of threshold displacement energies with ab initio accuracy, and prediction of a new mechanism for defect generation...

  8. Micro -Thermonuclear AB-Reactors for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-08T23:59:59.000Z

    The author offers several innovations that he first suggested publicly early in 1983 for the AB multi-reflex engine, space propulsion, getting energy from plasma, etc. (see: A. Bolonkin, Non-Rocket Space Launch and Flight, Elsevier, London, 2006, Chapters 12, 3A). It is the micro-thermonuclear AB-Reactors. That is new micro-thermonuclear reactor with very small fuel pellet that uses plasma confinement generated by multi-reflection of laser beam or its own magnetic field. The Lawson criterion increases by hundreds of times. The author also suggests a new method of heating the power-making fuel pellet by outer electric current as well as new direct method of transformation of ion kinetic energy into harvestable electricity. These offered innovations dramatically decrease the size, weight and cost of thermonuclear reactor, installation, propulsion system and electric generator. Non-industrial countries can produce these researches and constructions. Currently, the author is researching the efficiency of these innovations for two types of the micro-thermonuclear reactors: multi-reflection reactor (ICF) and self-magnetic reactor (MCF).

  9. ab initio dynamics: Topics by E-print Network

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

    ab initio dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Ab-Initio Molecular Dynamics...

  10. ab initio nuclear: Topics by E-print Network

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

    ab initio nuclear First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Nuclear Structure - "ab initio"...

  11. Ab initio potential energy surfaces for NH,,3 -...NH,,3 -

    E-Print Network [OSTI]

    Ab initio potential energy surfaces for NH,,3 - ...­NH,,3 - ... with analytical long range Liesbeth, Poland Received 16 September 2009; accepted 7 November 2009; published online 10 December 2009; publisher error corrected 15 December 2009 We present four-dimensional ab initio potential energy surfaces

  12. Ab initio alpha-alpha scattering

    E-Print Network [OSTI]

    Serdar Elhatisari; Dean Lee; Gautam Rupak; Evgeny Epelbaum; Hermann Krebs; Timo A. Lhde; Thomas Luu; Ulf-G. Meiner

    2015-06-11T23:59:59.000Z

    Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles, we describe in this letter the first ab initio calculation of alpha-alpha scattering. We use lattice effective field theory to describe the low-energy interactions of nucleons and apply a technique called the adiabatic projection method to reduce the eight-body system to an effective two-cluster system. We find good agreement between lattice results and experimental phase shifts for S-wave and D-wave scattering. The computational scaling with particle number suggests that alpha processes involving heavier nuclei are also within reach in the near future.

  13. Ab initio alpha-alpha scattering

    E-Print Network [OSTI]

    Elhatisari, Serdar; Rupak, Gautam; Epelbaum, Evgeny; Krebs, Hermann; Lhde, Timo A; Luu, Thomas; Meiner, Ulf-G

    2015-01-01T23:59:59.000Z

    Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles, we describe in this letter the first ab initio calculation of alpha-alpha scattering. We use lattice effective field theory to describe the low-energy interactions of nucleons and apply a technique called the adiabatic projection method to reduce the eight-body system to an effective two-cluster system. We find good agreement between lattice results and experimental phase shifts for S-wave and D-wave scattering. The computational scaling with particle number suggests that alpha processes involving heavier nuclei are also within reach in the near future.

  14. Characterization and evaluation of washability of Alaskan coals: Fifty selected seams from various coal fields: Final technical report, September 30, 1976-February 28, 1986. [50 coal seams

    SciTech Connect (OSTI)

    Rao, P.D.

    1986-09-01T23:59:59.000Z

    This final report is the result of a study initiated in 1976 to obtain washability data for Alaskan coals, to supplement the efforts of the US Department of Energy in their ongoing studies on washability of US coals. Washability characteristics were determined for fifty coal samples from the Northern Alaska, Chicago Creek, Unalakleet, Nenana, Matanuska, Beluga, Yentna and Herendeen Bay coal fields. The raw coal was crushed to 1-1/2 inches, 3/8 inch, 14 mesh and 65 mesh top sizes, and float-sink separations were made at 1.30, 1.40 and 1.60 specific gravities. A limited number of samples were also crushed to 200 and 325 mesh sizes prior to float-sink testing. Samples crushed to 65 mesh top size were also separated at 1.60 specific gravity and the float and sink products were characterized for proximate and ultimate analyses, ash composition and ash fusibility. 72 refs., 79 figs., 57 tabs.

  15. E-Print Network 3.0 - ab initio folding Sample Search Results

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

    fold recogniion Ab initio Methods... Methods Ab initio methods: solution of a protein folding problem search in conformational space Energy... Protein Structure Analysis...

  16. E-Print Network 3.0 - ab-initio potential energy Sample Search...

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

    Ab initio methods: solution... Methods Ab initio methods: solution of a protein folding problem search in conformational space Energy... Protein Structure Analysis...

  17. New AB-Thermonuclear Reactor for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-06-14T23:59:59.000Z

    There are two main methods of nulcear fusion: inertial confinement fusion (ICF) and magnetic confinement fusion (MCF). Existing thermonuclear reactors are very complex, expensive, large, and heavy. They cannot achieve the Lawson creterion. The author offers an innovation. ICF has on the inside surface of the shell-shaped combustion chamber a covering of small Prism Reflectors (PR) and plasma reflector. These prism reflectors have a noteworthy advantage, in comparison with conventional mirror and especially with conventional shell: they multi-reflect the heat and laser radiation exactly back into collision with the fuel target capsule (pellet). The plasma reflector reflects the Bremsstrahlung radiation. The offered innovation decreases radiation losses, creates significant radiation pressure and increases the reaction time. The Lawson criterion increases by hundreds of times. The size, cost, and weight of a typical installation will decrease by tens of times. The author is researching the efficiency of these innovations. Keywords: Thermonuclear reactor, Multi-reflex AB-thermonuclear reactor, aerospace thermonuclear engine. This work is presented as paper AIAA-2006-7225 to Space-2006 Conference, 19-21 September, 2006, San Jose, CA, USA.

  18. OpenAtom -- Ab initio molecular dynamics package

    SciTech Connect (OSTI)

    Roberto Car

    2008-01-01T23:59:59.000Z

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

  19. ab initio dynamic: Topics by E-print Network

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

    16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Ab-Initio Molecular Dynamics Condensed Matter (arXiv) Summary: Computer simulation methods, such as Monte Carlo or...

  20. ab eia label: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 10 Specific and...

  1. abs fep fre: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 20 Il Museo Storico...

  2. abs para fins: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 29 The mechanics of...

  3. ab vattenburna utslaepp: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 2 -Ammonia Borane...

  4. ab initto determination: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 14 Radio Continuum...

  5. abs alkyl benzenesulfonates: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 13 Involvement of...

  6. abs 1b bis: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 18 U of Winnipeg...

  7. aircraft ab prib: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 9 Aircraft...

  8. abs terpolymer estudo: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 9 -Ammonia Borane...

  9. ab inition calcultaions: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 14 -Ammonia Borane...

  10. ab binding alters: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 30 Alzheimer's...

  11. abs nanocomposites derived: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 38 Radio Continuum...

  12. Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil...

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

    than the ions on lattice sites in perfect MO2. Citation: Xiao HY, Y Zhang, and WJ Weber.2012."Ab Initio Molecular Dynamics Simulations of Low-Energy Recoil Eventsin ThO2,...

  13. AB 2160 GREEN BUILDING REPORT FOR SUBMISSION TO THE GOVERNOR'S

    E-Print Network [OSTI]

    CALIFORNIA ENERGY COMMISSION AB 2160 GREEN BUILDING REPORT FOR SUBMISSION TO THE GOVERNOR'S GREEN and Resource-Efficient (Green Building) Projects to the Governor's Green Action Team on several topics related to the 2004 Green Building Initiative

  14. AB Proton NMR Using Tensor Algebra Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    AB Proton NMR Using Tensor Algebra Frank Rioux Professor Emeritus of Chemistry CSB|SJU The purpose of this tutorial is to deviate from the usual matrix mechanics approach to the ABC proton nmr system in order

  15. ab initio reconstruction: Topics by E-print Network

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

    16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics CERN Preprints Summary:...

  16. Simplest AB-Thermonuclear Space Propulsion and Electric Generator

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-19T23:59:59.000Z

    The author applies, develops and researches mini-sized Micro- AB Thermonuclear Reactors for space propulsion and space power systems. These small engines directly convert the high speed charged particles produced in the thermonuclear reactor into vehicle thrust or vehicle electricity with maximum efficiency. The simplest AB-thermonuclear propulsion offered allows spaceships to reach speeds of 20,000 50,000 km/s (1/6 of light speed) for fuel ratio 0.1 and produces a huge amount of useful electric energy. Offered propulsion system permits flight to any planet of our Solar system in short time and to the nearest non-Sun stars by E-being or intellectual robots during a single human life period. Key words: AB-propulsion, thermonuclear propulsion, space propulsion, thermonuclear power system.

  17. ab initio infrared: Topics by E-print Network

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

    ab initio infrared First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Microsolvation of HN2 + in Argon:...

  18. A cell-laden microfluidic hydrogel{{ Yibo Ling,ab

    E-Print Network [OSTI]

    Demirci, Utkan

    A cell-laden microfluidic hydrogel{{ Yibo Ling,ab Jamie Rubin,c Yuting Deng,d Catherine Huang The encapsulation of mammalian cells within the bulk material of microfluidic channels may be beneficial a technique for fabricating microfluidic channels from cell-laden agarose hydrogels. Using standard soft

  19. Ab initio theory of phase transitions and thermoelasticity of minerals

    E-Print Network [OSTI]

    Oganov, Artem R.

    Ab initio theory of phase transitions and thermoelasticity of minerals ARTEM R. OGANOV* , JOHN P transitions, equations of state, elasticity and thermoelastic properties of the Earth-forming minerals minerals at the extreme conditions of the Earth's interior. One can accurately predict the structures

  20. Ab Frhjahr 2009 startet hier der Bau von sechs Offshore-

    E-Print Network [OSTI]

    Vollmer, Heribert

    Ent- wicklung der Offshore-Wind- energie besondere Bedeutung zu. Derzeit laufen in der AusAb Frhjahr 2009 startet hier der Bau von sechs Offshore- Windenergieanlagen (OWEA) vom Typ Wind- parks sind etwa die Erweite- rung des Pilotprojektes alpha ventus, der Park Borkum West (45

  1. Ab Initio Study of Vibrational Dephasing of Electronic Excitations in

    E-Print Network [OSTI]

    Ab Initio Study of Vibrational Dephasing of Electronic Excitations in Semiconducting Carbon Engineering, UniVersity of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Received May 7, 2007; Revised Manuscript Received August 1, 2007 ABSTRACT Phonon-induced dephasing of electronic transitions

  2. Quantitative verification of ab initio self-consistent laser theory

    E-Print Network [OSTI]

    Stone, A. Douglas

    1564 (1998). 6. O. Painter, R. K. Lee, A. Scherer, A. Yariv, J. D. O'Brien, P. D. Dapkus, and I. Kim, "TwoQuantitative verification of ab initio self-consistent laser theory Li Ge,1 Robert J. Tandy,1 Aureci, A. D. Stone, and B. Collier, "Self-consistent multimode lasing theory for complex or random lasing

  3. Engineering Science AB: Electrical Rev. June 2013 1/3

    E-Print Network [OSTI]

    Chen, Yiling

    to Calculus 2 AM 21a Mathematical Methods in the Sciences 1 (or Math 21a or 23a) AM 21b Mathematical Engineering Electives Students choosing to Concentrate in Electrical and Computer EngineeringEngineering Science AB: Electrical Rev. June 2013 1/3 Plan of Study for the Electrical

  4. ATMOSPHERIC CHARACTERIZATION OF THE HOT JUPITER KEPLER-13Ab

    E-Print Network [OSTI]

    Shporer, Avi

    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 ...

  5. Lithium Insertion In Silicon Nanowires: An ab Initio Study

    E-Print Network [OSTI]

    Cui, Yi

    Lithium Insertion In Silicon Nanowires: An ab Initio Study Qianfan Zhang, Wenxing Zhang, Wenhui Wan, and School of Physics, Peking University, Beijing 100871, China ABSTRACT The ultrahigh specific lithium ion opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains

  6. Light trapping in photonic crystals Ken Xingze Wang,ab

    E-Print Network [OSTI]

    Cui, Yi

    Light trapping in photonic crystals Ken Xingze Wang,ab Zongfu Yu,bc Victor Liu,bd Aaswath Raman,b Yi Cuief and Shanhui Fan*b We consider light trapping in photonic crystals in the weak material-integrated absorption enhancement by light trapping is proportional to the photonic density of states. The tight bound

  7. Spectral jitter modeling and estimation Miltiadis Vasilakis a,b,

    E-Print Network [OSTI]

    Stylianou, Yannis

    Spectral jitter modeling and estimation Miltiadis Vasilakis a,b, *, Yannis Stylianou a modulation is referred to as jitter. During sustained vowel phonation, both modulations can be defined amplitude and the glottal pitch period, for shimmer and jitter, respectively.1 Since an unperturbed quasi

  8. Nitrogen Contamination in Elastic Neutron Scattering Songxue Chi,ab

    E-Print Network [OSTI]

    Lynn, Jeffrey W.

    Nitrogen Contamination in Elastic Neutron Scattering Songxue Chi,ab Jeffrey W. Lynn,a* Ying Chen a neutron scattering measurement is a contribution to the background, especially in inelastic measurements of having N2 in the sample environment system during elastic neutron scattering measurements on a single

  9. Heat transfer in proteinwater interfaces Anders Lervik,ab

    E-Print Network [OSTI]

    Kjelstrup, Signe

    Heat transfer in proteinwater interfaces Anders Lervik,ab Fernando Bresme,*ac Signe Kjelstrup of the heat diffusion equation we compute the thermal conductivity and thermal diffusivity of the proteins by about 4 nm.4 It is expected that the energy transfer between these sites may involve the concerted

  10. BNL-68198-AB COMPILATION OF INVENTORIES OF INDUSTRIAL EMISSIONS

    E-Print Network [OSTI]

    BNL-68198-AB COMPILATION OF INVENTORIES OF INDUSTRIAL EMISSIONS Carmen M. Benkovitz Atmospheric-5000 March 2001 To be presented at the International Workshop on Emissions ofChemical Species and Aerosols perspectives accurate inventories of emissions of the trace species at the appropriate spatial, temporal

  11. AB-INITIO STUDY OF STRUCTURE AND DYNAMICAL

    E-Print Network [OSTI]

    Entel, P.

    AB-INITIO STUDY OF STRUCTURE AND DYNAMICAL PROPERTIES OF CRYSTALLINE ICE W. A. ADEAGBO , A. ZAYAK, Germany (Received March 18, 2004) Abstract We investigated the structural and dynamical properties structures (Whalley and Bertie, 1967; Prask and Trevino, 1972). Later lattice dynamics was used to study more

  12. The Implementation of California AB 32 and its Impact on Wholesale Electricity Markets

    E-Print Network [OSTI]

    Bushnell, Jim B

    2007-01-01T23:59:59.000Z

    AB 32 and its Impact on Wholesale Electricity Markets JamesAB 32 and its Impact on Wholesale Electricity Markets Jamesand performance of the wholesale electricity market. One key

  13. An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3...

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

    An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes. An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes. Abstract: Transport of...

  14. PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches

    E-Print Network [OSTI]

    Alf, Dario

    2011-01-01T23:59:59.000Z

    PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two

  15. AB Proton NMR Analysis for 2,3dibromothiophene Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    AB Proton NMR Analysis for 2,3dibromothiophene Frank Rioux CSB|SJU The purpose proton nmr spectrum. The nuclear magnetic energy operator for the AB system is given below. ^ ^ ^ ^ ^A B

  16. PRCTICAS CURSO "FRONTERAS EN CIENCIA DE MATERIALES" 2012 Grupos A/B (6 alumnos)

    E-Print Network [OSTI]

    :30-13:30. "Simulaciones mediante modelos ab initio". Silvia Gallego Grupo E (4 alumnos): Martes 24: 9

  17. CENPES/EB-AB-G&E/AEDC Corporativo Advanced Control System Industrial

    E-Print Network [OSTI]

    Grossmann, Ignacio E.

    problems Initial situation Final situation #12;CENPES/EB-AB-G&E/AEDC Corporativo New control strategy Compressor #12;CENPES/EB-AB-G&E/AEDC Corporativo New operating point of the propane compressor Greater control in a Natural Gas Plant Control strategy problems #12;CENPES/EB-AB-G&E/AEDC Corporativo Regulatory

  18. Mutations that Reduce Aggregation of the Alzheimer's Ab42 Peptide: an Unbiased Search for the Sequence

    E-Print Network [OSTI]

    Hecht, Michael H.

    to green fluorescent protein (GFP) form insoluble aggregates in which GFP is inactive. Cells expressing constructed and screened libraries of Ab42GFP fusions in which the sequence of Ab42 was mutated randomly. Cells expressing GFP fusions to soluble (non- aggregating) variants of Ab42 exhibit green fluorescence

  19. 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.

  20. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

    Hupin, G.; Quaglioni, S.; Navratil, P. [Lawrence Livermore National Laboratory, P.O. Box 808, L-414, Livermore, California 94551 (United States); TRIUMF, 4004 Wesbrook Mall, Vancouver, British Columbia, V6T 2A3 (Canada) and Lawrence Livermore National Laboratory, P. O. Box 808, L-414, Livermore, California 94551 (United States)

    2012-10-20T23:59:59.000Z

    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.

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

    SciTech Connect (OSTI)

    Draayer, Jerry P [Louisiana State University

    2014-09-28T23:59:59.000Z

    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).

  2. Absorption: an update In the Netherlands, a residential ab-is being incorporated now. As a conse-cepts prove to be economically viable, ab-

    E-Print Network [OSTI]

    Oak Ridge National Laboratory

    . As a conse- cepts prove to be economically viable, ab- sorption heat pump isunder development quence Aachen. Computer models for the design research and development work on ab- tele Absorption Heat Pump and Performance of systems and the results indicate that we a High Temperature-Boost Absorption Heat Pump

  3. RUBY NANDINI GHOSH Research Associate Professor

    E-Print Network [OSTI]

    Ghosh, Ruby N.

    University 1996 to 2004 "Wide bandgap semiconductor devices" Catalytic gate silicon carbide devices have been. Demonstrated an Er3+ waveguide amplifier, pumped by a semiconductor diode laser, with the lowest threshold. Investigated using an SET electrometer in a capacitance bridge to measure the leakage rate of a capacitor at 10

  4. Guest Editors' Introduction: Ruby B. Lee

    E-Print Network [OSTI]

    Lee, Ruby B.

    requires a quantum leap in total computation, storage. and transmission, heralding a new era for computer

  5. Women @ Energy: Ruby Leung | Department of Energy

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742Energy China 2015ofDepartment of EnergyThePatricia Hoffman is theDr. Rosio Alvarez is the

  6. Ab Initio study of neutron drops with chiral Hamiltonians

    E-Print Network [OSTI]

    H. D. Potter; S. Fischer; P. Maris; J. P. Vary; S. Binder; A. Calci; J. Langhammer; R. Roth

    2014-12-20T23:59:59.000Z

    We report ab initio calculations for neutron drops in a 10 MeV external harmonic-oscillator trap using chiral nucleon-nucleon plus three-nucleon interactions. We present total binding energies, internal energies, radii and odd-even energy differences for neutron numbers N = 2 - 18 using the no-core shell model with and without importance truncation. Furthermore, we present total binding energies for N = 8, 16, 20, 28, 40, 50 obtained in a coupled-cluster approach. Comparisons with Green's Function Monte Carlo results, where available, using Argonne v8' with three-nucleon interactions reveal important dependences on the chosen Hamiltonian.

  7. Accelerating Ab Initio Nuclear Physics Calculations with GPUs

    E-Print Network [OSTI]

    Hugh Potter; Dossay Oryspayev; Pieter Maris; Masha Sosonkina; James Vary; Sven Binder; Angelo Calci; Joachim Langhammer; Robert Roth; mit atalyrek; Erik Saule

    2014-12-18T23:59:59.000Z

    This paper describes some applications of GPU acceleration in ab initio nuclear structure calculations. Specifically, we discuss GPU acceleration of the software package MFDn, a parallel nuclear structure eigensolver. We modify the matrix construction stage to run partly on the GPU. On the Titan supercomputer at the Oak Ridge Leadership Computing Facility, this produces a speedup of approximately 2.2x - 2.7x for the matrix construction stage and 1.2x - 1.4x for the entire run.

  8. AB 1007 Full Fuel Cycle Analysis (FFCA) Peer Review

    SciTech Connect (OSTI)

    Rice, D; Armstrong, D; Campbell, C; Lamont, A; Gallegos, G; Stewart, J; Upadhye, R

    2007-01-19T23:59:59.000Z

    LLNL is a participant of California's Advanced Energy Pathways (AEP) team funded by DOE (NETL). At the AEP technical review meeting on November 9, 2006. The AB 1007 FFCA team (Appendix A) requested LLNL participate in a peer review of the FFCA reports. The primary contact at the CEC was McKinley Addy. The following reports/presentations were received by LLNL: (1) Full Fuel Cycle Energy and Emissions Assumptions dated September 2006, TIAX; (2) Full Fuel cycle Assessment-Well to Tank Energy Inputs, Emissions, and Water Impacts dated December 2006, TIAX; and (3) Full Fuel Cycle Analysis Assessment dated October 12, 2006, TIAX.

  9. Ab initio investigation of intermolecular interactions in solid benzene

    E-Print Network [OSTI]

    O. Bludsky; M. Rubes; P. Soldan

    2008-01-04T23:59:59.000Z

    A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy.

  10. AB SCIEX-Advion BioSystems Commercialize ORNL Tech | ORNL

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

    at ORNL. AB SCIEX partnered with Advion BioSystems, Inc., a frontrunner in microfluidic systems, which recently launched a liquid extraction surface analysis (LESA) sample...

  11. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28T23:59:59.000Z

    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.

  12. Data:3657969b-2db9-41c3-ab35-ab5b4f2cc0ec | Open Energy Information

    Open Energy Info (EERE)

    5-ab5b4f2cc0ec No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information...

  13. Adaptation of hybrid five-phase ABS algorithms for experimental validation

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    -lock braking, Hybrid control systems, Limit cycle analysis, Experimental validation, Quarter-car. 1Adaptation of hybrid five-phase ABS algorithms for experimental validation Mathieu Gerard WilliamAnti-lock Braking System (ABS) is the most important active safety system for passenger cars, but unfortunately

  14. ab-initio molecular dynamics: Topics by E-print Network

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

    ab-initio molecular dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Ab-Initio Molecular...

  15. ab initio molecular-dynamics: Topics by E-print Network

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

    ab initio molecular-dynamics First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Ab-Initio Molecular...

  16. Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder

    E-Print Network [OSTI]

    Curtarolo, Stefano

    Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder of possible structures for new alloys. Here we describe ongoing work on a novel method (Data Mining of Quantum Calculations, or DMQC) that applies data mining techniques to existing ab initio data in order to increase

  17. Input Substitution and Business Energy Consumption: Evidence from ABS Energy Survey Data

    E-Print Network [OSTI]

    1 Input Substitution and Business Energy Consumption: Evidence from ABS Energy Survey Data Kay Cao applies the system of equations approach to energy consumption modelling using the ABS 2008-09 Energy of equations, energy consumption modelling, elasticity of substitution JEL codes: C51, D24 * Please do

  18. ab-initio nuclear structure: Topics by E-print Network

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

    ab-initio nuclear structure First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Next Page Last Page Topic Index 1 Nuclear Structure - "ab...

  19. Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations

    E-Print Network [OSTI]

    Curtarolo, Stefano

    Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric

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

    DOE Patents [OSTI]

    Bartley, Bradley E. (Manito, IL); Blass, James R. (Bloomington, IL); Gibson, Dennis H. (Chillicothe, IL)

    2001-01-01T23:59:59.000Z

    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.

  1. Detection of tritium sorption on four soil materials Yanguo Teng a,b

    E-Print Network [OSTI]

    Hu, Qinhong "Max"

    Detection of tritium sorption on four soil materials Yanguo Teng a,b , Rui Zuo a,b,*, Jinsheng Wang December 2010 Keywords: Tritium Adsorption Distribution coefficient water/solid ratio pH Humic substances, it is important to understand the sorption behavior of tritium on soils. In this study, batch tests were carried

  2. Diode laser welding of ABS: Experiments and process modeling

    E-Print Network [OSTI]

    Ilie, Mariana; Mattei, Simone; Cicala, Eugen; Stoica, Virgil; 10.1016/j.optlastec.2008.10.005

    2010-01-01T23:59:59.000Z

    The laser beam weldability of acrylonitrile/butadiene/styrene (ABS) plates is determined by combining both experimental and theoretical aspects. In modeling the process, an optical model is used to determine how the laser beam is attenuated by the first material and to obtain the laser beam profile at the interface. Using this information as the input data to a thermal model, the evolution of the temperature field within the two components can be estimated. The thermal model is based on the first principles of heat transfer and utilizes the temperature variation laws of material properties. Corroborating the numerical results with the experimental results, some important insights concerning the fundamental phenomena that govern the process could be extracted. This approach proved to be an efficient tool in determining the weldability of polimeric materials and assures a significant reduction of time and costs with the experimental exploration.

  3. 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

    2013-03-01T23:59:59.000Z

    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 ?-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 ?-phase TiT1.5[100].

  4. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOE Patents [OSTI]

    Reilly, James J. (Bellport, NY); Adzic, Gordana D. (Setauket, NY); Johnson, John R. (Calverton, NY); Vogt, Thomas (Cold Spring Harbor, NY); McBreen, James (Bellport, NY)

    2001-01-01T23:59:59.000Z

    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.

  5. A Review on Ab Initio Approaches for Multielectron Dynamics

    E-Print Network [OSTI]

    Ishikawa, Kenichi L

    2015-01-01T23:59:59.000Z

    In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the action of those laser pulses. Here we review major ab initio wave-function-based numerical approaches to simulate multielectron dynamics in atoms and molecules driven by intense long-wavelength and/or ultrashort short-wavelength laser pulses. Direct solution of the time-dependent Schr\\"odinger equation (TDSE), though its applicability is limited to He, ${\\rm H}_2$, and Li, can provide an exact description and has been greatly contributing to the understanding of dynamical electron-electron correlation. Multiconfiguration self-consistent-field (MCSCF) approach offers a flexible framework from which a variety of methods can be derived to treat both atoms and molecules, with possibility to systematically control the accuracy. The equations of motion of configuration interactio...

  6. Local Structure Analysis in $Ab$ $Initio$ Liquid Water

    E-Print Network [OSTI]

    Santra, Biswajit; Martelli, Fausto; Car, Roberto

    2015-01-01T23:59:59.000Z

    Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively agrees with experiment. In this work, we have used the local structure index (LSI) order parameter to analyze the local structure in such highly accurate $ab$ $initio$ liquid water. At ambient conditions, the LSI probability distribution, P($I$), was unimodal with most water molecules characterized by more disordered high-density-like local environments. With thermal excitations removed, the resultant bimodal P($I$) in the inherent potential energy surface (IPES) exhibited a 3:1 ratio between high- and low-density-like molecules, with the latter forming small connected clusters amid the predominant population. By considering the spatial correlations and hydrogen bond network topologies $among$ water molecules with the same LSI identities, we demonstrate that the signatures of th...

  7. 1D lanthanide halide crystals inserted into single-walled carbon nanotubes Cigang Xu,a Jeremy Sloan,ab Gareth Brown,ab Sam Bailey,a V. Clifford Williams,a Steffi Friedrichs,a Karl S.

    E-Print Network [OSTI]

    Dunin-Borkowski, Rafal E.

    ,ab Gareth Brown,ab Sam Bailey,a V. Clifford Williams,a Steffi Friedrichs,a Karl S. Coleman,a Emmanuel). Images were acquired digitally on a Gatan model 794 (1 k 3

  8. PRE-TRANSITIONAL DISK NATURE OF THE AB Aur DISK

    SciTech Connect (OSTI)

    Honda, M. [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan); Inoue, A. K. [College of General Education, Osaka Sangyo University, 3-1-1 Nakagaito, Daito, Osaka 574-8530 (Japan); Okamoto, Y. K. [Institute of Astrophysics and Planetary Sciences, Faculty of Science, Ibaraki University, 2-1-1 Bunkyo, Mito, Ibaraki 310-8512 (Japan); Kataza, H.; Fujiwara, H.; Kamizuka, T. [Department of Infrared Astrophysics, Institute of Space and Astronautical Science (ISAS), Japan Aerospace Exploration Agency (JAXA), 3-1-1 Yoshinodai, Chuo-ku, Sagamihara, Kanagawa 252-5210 (Japan); Fukagawa, M. [Department of Earth and Space Science, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043 (Japan); Yamashita, T.; Tamura, M.; Hashimoto, J. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Fujiyoshi, T. [Subaru Telescope, National Astronomical Observatory of Japan, 650 North A'ohoku Place, Hilo, HI 96720 (United States); Miyata, T.; Sako, S. [Institute of Astronomy, School of Science, University of Tokyo, 2-21-1 Osawa, Mitaka, Tokyo 181-0015 (Japan); Sakon, I.; Onaka, T. [Department of Astronomy, School of Science, University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2010-08-01T23:59:59.000Z

    The disk around AB Aur was imaged and resolved at 24.6 {mu}m using the Cooled Mid-infrared Camera and Spectrometer on the 8.2 m Subaru Telescope. The Gaussian full width at half-maximum of the source size is estimated to be 90 {+-} 6 AU, indicating that the disk extends further out at 24.6 {mu}m than at shorter wavelengths. In order to interpret the extended 24.6 {mu}m image, we consider a disk with a reduced surface density within a boundary radius R{sub c} , which is motivated by radio observations that suggest a reduced inner region within about 100 AU from the star. Introducing the surface density reduction factor f{sub c} for the inner disk, we determine that the best match with the observed radial intensity profile at 24.6 {mu}m is achieved with R{sub c} = 88 AU and f{sub c} = 0.01. We suggest that the extended emission at 24.6 {mu}m is due to the enhanced emission from a wall-like structure at the boundary radius (the inner edge of the outer disk), which is caused by a jump in the surface density at R{sub c} . Such a reduced inner disk and geometrically thick outer disk structure can also explain the more point-like nature at shorter wavelengths. We also note that this disk geometry is qualitatively similar to a pre-transitional disk, suggesting that the AB Aur disk is in a pre-transitional disk phase.

  9. Mass-related inversion symmetry breaking and phonon self-energy renormalization in isotopically labeled AB-stacked bilayer graphene

    E-Print Network [OSTI]

    Araujo, Paulo Antonio Trinidade

    A mass-related symmetry breaking in isotopically labeled bilayer graphene (2LG) was investigated during in-situ electrochemical charging of AB stacked (AB-2LG) and turbostratic (t-2LG) layers. The overlap of the two ...

  10. E85, Flex-Fuel Vehicles, and AB 1493 Integrating biofuels into California's vehicular greenhouse gas regulations

    E-Print Network [OSTI]

    Kammen, Daniel M.

    E85, Flex-Fuel Vehicles, and AB 1493 Integrating biofuels into California's vehicular greenhouse.................................................................................................. 5 1.1.3 CALIFORNIA CLEAN FUELS PROGRAM ....................................... 6 1.1.5 AB 1007: THE ALTERNATIVE FUELS PLAN

  11. Emergence of rotational bands in ab initio no-core configuration interaction calculations

    E-Print Network [OSTI]

    M. A. Caprio; P. Maris; J. P. Vary; R. Smith

    2015-02-04T23:59:59.000Z

    Rotational bands have been observed to emerge in ab initio no-core configuration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. We investigate the ab initio emergence of nuclear rotation in the Be isotopes, focusing on 9Be for illustration, and make use of basis extrapolation methods to obtain ab initio predictions of rotational band parameters for comparison with experiment. We find robust signatures for rotational motion, which reproduce both qualitative and quantitative features of the experimentally observed bands.

  12. Ab initio studies of niobium defects in uranium

    SciTech Connect (OSTI)

    Xiang, S; Huang, H; Hsiung, L

    2007-06-01T23:59:59.000Z

    Uranium (U), with the addition of small amount of niobium (Nb), is stainless. The Nb is fully miscible with the high temperature phase of U and tends to segregate upon cooling below 647 C. The starting point of segregation is the configuration of Nb substitutional or interstitial defects. Using density-functional-theory based ab initio calculations, the authors find that the formation energy of a single vacancy is 1.08 eV, that of Nb substitution is 0.59 eV, that of Nb interstitial at octahedral site is 1.58 eV, and that of Nb interstitial at tetrahedral site is 2.35 eV; all with reference to a reservoir of {gamma} phase U and pure Nb. The formation energy of Nb defects correlates with the local perturbation of electron distribution; higher formation energy to larger perturbation. Based on this study, Nb atoms thermodynamically prefer to occupy substitutional sites in {gamma} phase U, and they prefer to be in individual substitutional defects than clusters.

  13. Local Structure Analysis in $Ab$ $Initio$ Liquid Water

    E-Print Network [OSTI]

    Biswajit Santra; Robert A. DiStasio Jr.; Fausto Martelli; Roberto Car

    2015-02-27T23:59:59.000Z

    Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively agrees with experiment. In this work, we have used the local structure index (LSI) order parameter to analyze the local structure in such highly accurate $ab$ $initio$ liquid water. At ambient conditions, the LSI probability distribution, P($I$), was unimodal with most water molecules characterized by more disordered high-density-like local environments. With thermal excitations removed, the resultant bimodal P($I$) in the inherent potential energy surface (IPES) exhibited a 3:1 ratio between high- and low-density-like molecules, with the latter forming small connected clusters amid the predominant population. By considering the spatial correlations and hydrogen bond network topologies $among$ water molecules with the same LSI identities, we demonstrate that the signatures of the experimentally observed low- (LDA) and high-density (HDA) amorphous phases of ice are present in the IPES of ambient liquid water. Analysis of the LSI autocorrelation function uncovered a persistence time of $\\sim$ 4 ps---a finding consistent with the fact that natural thermal fluctuations are responsible for transitions between these distinct yet transient local aqueous environments in ambient liquid water.

  14. E-Print Network 3.0 - ab initio protein Sample Search Results

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

    . Proteins 2007;68:48-56. VVC 2007 Wiley-Liss, Inc. Key words: ab initio folding; protein folding; pro- tein... years ... Source: Skolnick, Jeff - Center for the Study of Systems...

  15. ab initio many-body: Topics by E-print Network

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

    lower side of, but consistent with, the latest evaluation. The core temperature of the Sun canAb initio many-body calculation of the 7 Be(p,)8 B radiative capture Petr...

  16. ab prib ida-euroopa: Topics by E-print Network

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

    the magnetic field of its plasma cable. For creating this plasma cable the AB-Space Engine spends only some kg of hydrogen. Alexander Bolonkin 2008-03-02 2 -Ammonia Borane...

  17. Molecular modeling of hydrate-clathrates via ab initio, cell potential, and dynamic methods

    E-Print Network [OSTI]

    Anderson, Brian, Ph. D. Massachusetts Institute of Technology

    2005-01-01T23:59:59.000Z

    High level ab initio quantum mechanical calculations were used to determine the intermolecular potential energy surface between argon and water, corrected for many- body interactions, to predict monovariant and invariant ...

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

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

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

  19. Publisher's Note: "Ab initio potential energy surfaces for NH,,3 -...-NH,,3 -

    E-Print Network [OSTI]

    Publisher's Note: "Ab initio potential energy surfaces for NH,,3 - ...-NH,,3 - ... with analytical of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland Received 21 December 2009; published

  20. The Canada-France Deep Fields III: Photometric Redshift Distribution to I(AB) ~ 24

    E-Print Network [OSTI]

    M. Brodwin; S. J. Lilly; C. Porciani; H. J. McCracken; O. Le Fevre; S. Foucaud; D. Crampton; Y. Mellier

    2006-07-21T23:59:59.000Z

    We compute accurate redshift distributions to I(AB) = 24 and R(AB) = 24.5 using photometric redshifts estimated from six-band UBVRIZ photometry in the Canada-France Deep Fields-Photometric Redshift Survey (CFDF-PRS). Our photometric redshift algorithm is calibrated using hundreds of CFRS spectroscopic redshifts in the same fields. The dispersion in redshift is \\sigma/(1+z) \\la 0.04 to the CFRS depth of I(AB) = 22.5, rising to \\sigma/(1+z) \\la 0.06 at our nominal magnitude and redshift limits of I(AB) = 24 and z \\le 1.3, respectively. We describe a new method to compute N(z) that incorporates the full redshift likelihood functions in a Bayesian iterative analysis and we demonstrate in extensive Monte Carlo simulations that it is superior to distributions calculated using simple maximum likelihood redshifts. The field-to-field differences in the redshift distributions, while not unexpected theoretically, are substantial even on 30' scales. We provide I(AB) and R(AB) redshift distributions, median redshifts, and parametrized fits of our results in various magnitude ranges, accounting for both random and systematic errors in the analysis.

  1. AB-Net Method of Protection from Projectiles (city, military base, battle-front, etc.)

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-02-13T23:59:59.000Z

    The author suggests a low cost special AB-Net from artificial fiber, which may protect cities and important objects from rockets, artillery and mortar shells, projectiles, bullets, and strategic weapons. The idea is as follows: The offered AB-Net joins an incoming projectile to a small braking parachute and this incoming projectile loses speed by air braking after a drag distance of 50 - 150 meters. A following interception net after the first may serve to collect the slowed projectiles and their fragments or bomblets so that they do not reach the aimpoint. The author offers the design of AB-Net, a developed theory of snagging with a small braking parachute by AB-Net; and sample computations. These nets may be used for defense of a town, city, military base, battle-front line, road (from terrorists), or any important objects or installations (for example nuclear electric station, government buildings, etc.). Computed projects are: Net to counter small rockets (for example, from Qassam), net to counter artillery projectile (caliber 76 mm), net to counter bullets (caliber 7.6 mm). The offered method is cheaper by thousands of times than protection of a city by current anti-rocket systems. Discussion and results are at the end of the article. Key words: Protection from missile and projectile weapons, mortar, rocket, AB-Net, Qassam defense, incoming defense, armor.

  2. A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas Phase Sugar (Deoxyribose).

    E-Print Network [OSTI]

    Ghosh, Debashree

    2012-01-01T23:59:59.000Z

    electronic structure calculations of vertical and adiabatic ionization energies. Ab initio molecular dynamics (dynamics snapshots along the reaction coordinate. Keywords: sugars, synchrotron radiation, electronic structure calculations,

  3. An ab initio-based ErHe interatomic potential in hcp Er

    SciTech Connect (OSTI)

    Yang, Li; ye, Yeting; Fan, K. M.; Shen, Huahai; Peng, Shuming; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

    2014-09-01T23:59:59.000Z

    We have developed an empirical erbium-helium (Er-He) potential by fitting to the results calculated from ab initio method. Based on the electronic hybridization between Er and He atoms, an s-band model, along with a repulsive pair potential, has been derived to describe the Er-He interaction. The atomic configurations and the formation energies of single He defects, small He interstitial clusters (Hen) and He-vacancy (HenV ) clusters obtained by ab initio calculations are used as the fitting database. The binding energies and relative stabilities of the HnVm clusters are studied by the present potential and compared with the ab initio calculations. The Er-He potential is also applied to study the migration of He in hcp-Er at different temperatures, and He clustering is found to occur at 600 K in hcp Er crystal, which may be due to the anisotropic migration behavior of He interstitials.

  4. 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.

  5. 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

    2008-12-31T23:59:59.000Z

    Numerous early reports on experimental works relating to the role of wettability in various aspects of oil recovery have been published. Early examples of laboratory waterfloods show oil recovery increasing with increasing water-wetness. This result is consistent with the intuitive notion that strong wetting preference of the rock for water and associated strong capillary-imbibition forces gives the most efficient oil displacement. This report examines the effect of wettability on waterflooding and gasflooding processes respectively. Waterflood oil recoveries were examined for the dual cases of uniform and non-uniform wetting conditions. Based on the results of the literature review on effect of wettability and oil recovery, coreflooding experiments were designed to examine the effect of changing water chemistry (salinity) on residual oil saturation. Numerous corefloods were conducted on reservoir rock material from representative formations on the Alaska North Slope (ANS). The corefloods consisted of injecting water (reservoir water and ultra low-salinity ANS lake water) of different salinities in secondary as well as tertiary mode. Additionally, complete reservoir condition corefloods were also conducted using live oil. In all the tests, wettability indices, residual oil saturation, and oil recovery were measured. All results consistently lead to one conclusion; that is, a decrease in injection water salinity causes a reduction in residual oil saturation and a slight increase in water-wetness, both of which are comparable with literature observations. These observations have an intuitive appeal in that water easily imbibes into the core and displaces oil. Therefore, low-salinity waterfloods have the potential for improved oil recovery in the secondary recovery process, and ultra low-salinity ANS lake water is an attractive source of injection water or a source for diluting the high-salinity reservoir water. As part of the within-scope expansion of this project, 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.

  6. Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\\COH2CO

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\\COH2CO2CO CO channel has been investigated by ab initio classical trajectory calculations using Becke vector. The CO product was produced with a broad rotational distribution but with almost no vibration

  7. Energy of the quasi-free electron in argon, krypton and xenon Xianbo Shi a,b

    E-Print Network [OSTI]

    Findley, Gary L.

    Energy of the quasi-free electron in argon, krypton and xenon Xianbo Shi a,b , Luxi Li a,b , C. M ionization of the dopant, and (iii) the kinetic energy of the quasi-free electron. The polarization terms are determined by a standard statistical mechanical treatment. However, the kinetic energy of the quasi-free

  8. Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M. L. Martina)

    E-Print Network [OSTI]

    Martin, Jan M.L.

    Fully ab initio atomization energy of benzene via Weizmann-2 theory Srinivasan Parthiban and Jan M at absolute zero, (TAE0) of benzene, C6H6, was computed fully ab initio by means of W2h theory as 1306.6 kcal for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully

  9. Ab initio molecular-dynamics study of the structural, vibrational, and electronic properties of glassy GeSe 2

    E-Print Network [OSTI]

    Drabold, David

    Ab initio molecular-dynamics study of the structural, vibrational, and electronic properties We present results of an ab initio molecular-dynamics study of glassy GeSe2 using a 216 atom model static structure factors, and ring structures. The total static structure factor and first sharp

  10. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

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

    2005-02-01T23:59:59.000Z

    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.

  11. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

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

    2005-02-01T23:59:59.000Z

    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.

  12. 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

    2005-02-01T23:59:59.000Z

    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.

  13. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

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

    2005-02-01T23:59:59.000Z

    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.

  14. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Thomas E. Williams; Keith Millheim; Bill Liddell

    2005-03-01T23:59:59.000Z

    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.

  15. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Thomas E. Williams; Keith Millheim; Bill Liddell

    2005-02-01T23:59:59.000Z

    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 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 a well (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 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. No gas hydrates were encountered in this well; however, a wealth of information was generated and is contained in the project reports. Documenting the results of this effort are key to extracting lessons learned and maximizing the industry's benefits for future hydrate exploitation.

  16. METHANE HYDRATE PRODUCTION FROM ALASKAN PERMAFROST

    SciTech Connect (OSTI)

    Donn McGuire; Thomas Williams; Bjorn Paulsson; Alexander Goertz

    2005-02-01T23:59:59.000Z

    Natural-gas hydrates have been encountered beneath the permafrost and considered a drilling hazard by the oil and gas industry for years. Drilling engineers working in Russia, Canada and the USA have documented numerous problems, including drilling 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 as a potential energy source agree that the resource potential is great--on the North Slope of Alaska alone, it has been estimated at 590 TCF. However, little information has been obtained from physical samples taken from actual hydrate-bearing rocks. 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 identify, quantify and predict production potential for hydrates located on the North Slope of Alaska. The project team drilled and continuously cored the Hot Ice No. 1 well on Anadarko-leased acreage beginning in FY 2003 and completed in 2004. An on-site core analysis laboratory was built and used for determining physical characteristics of hydrates and surrounding rock. After the well was logged, a 3D vertical seismic profile (VSP) was recorded to calibrate the shallow geologic section with seismic data and to investigate techniques to better resolve lateral subsurface variations of potential hydrate-bearing strata. Paulsson Geophysical Services, Inc. deployed their 80 level 3C clamped borehole seismic receiver array in the wellbore to record samples every 25 ft. Seismic vibrators were successively positioned at 1185 different surface positions in a circular pattern around the wellbore. This technique generated a 3D image of the subsurface. Correlations were generated of these seismic data with cores, logging, and other well data. Unfortunately, the Hot Ice No. 1 well did not encounter hydrates in the reservoir sands, although brine-saturated sands containing minor amounts of methane were encountered within the hydrate stability zone (HSZ). Synthetic seismograms created from well log data were in agreement with reflectivity data measured by the 3D VSP survey. Modeled synthetic seismograms indicated a detectable seismic response would be expected in the presence of hydrate-bearing sands. Such a response was detected in the 3D VSP data at locations up-dip to the west of the Hot Ice No. 1 wellbore. Results of this project suggest that the presence of hydrate-bearing strata may not be related as simply to HSZ thickness as previously thought. Geological complications of reservoir facies distribution within fluvial-deltaic environments will require sophisticated detection technologies to assess the locations of recoverable volumes of methane contained in hydrates. High-resolution surface seismic data and more rigorous well log data analysis offer the best near-term potential. The hydrate resource potential is huge, but better tools are needed to accurately assess their location, distribution and economic recoverability.

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

    Energy Savers [EERE]

    in an the initial facilitation workshop for Alaska Energy Ambassadors held at the U.S. Fish & Wildlife Service Regional Office in Anchorage in September. Photo by Jared Temanson,...

  18. The control of mercury vapor using biotrickling filters Ligy Philip a,b,1

    E-Print Network [OSTI]

    The control of mercury vapor using biotrickling filters Ligy Philip a,b,1 , Marc A. Deshusses b mechanisms existed. Sulfur oxidizing bacteria biotrickling filters were the most effective in controlling phase bioreactor; Mercury control; Combustion gases 1. Introduction Mercury (Hg) is a hazardous chemical

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

    DOE Patents [OSTI]

    Jody, Bassam J. (Chicago, IL); Arman, Bayram (Amherst, NY); Karvelas, Dimitrios E. (Downers Grove, IL); Pomykala, Jr., Joseph A. (Crest Hill, IL); Daniels, Edward J. (Oak Lawn, IL)

    1997-01-01T23:59:59.000Z

    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.

  20. G8-kompatibler Mathe-Bachelor ab WS 2014 Gero Friesecke, Christian Kredler

    E-Print Network [OSTI]

    Kemper, Gregor

    G8-kompatibler Mathe-Bachelor ab WS 2014 Gero Friesecke, Christian Kredler Mitarbeiterversammlung-Uni (1 = keine, 5 = massiv) alle G9 G8 #12;Massnahmen fur Studienanfang WS 2014 Anpassung an G8 (neues ehem. Studierende #12;Anpassung an G8 Prinzip: 'Minimal change' Propadeutikum 'Diskrete Mathematik' (1

  1. Dynamic adaptations in ab-initio nuclear physics calculations on multicore computer architectures

    E-Print Network [OSTI]

    Sosonkina, Masha

    Dynamic adaptations in ab-initio nuclear physics calculations on multicore computer architectures of an application. This is especially true in modern multi-user cluster environments where users can run many high-performance to the dynamically changing system conditions, to prevent drastic performance loss. In this paper, the parallel

  2. Stereo Matching and 3D Visualization for Gamma-Ray Cargo Inspection Zhigang Zhu*ab

    E-Print Network [OSTI]

    Zhu, Zhigang

    Stereo Matching and 3D Visualization for Gamma-Ray Cargo Inspection Zhigang Zhu*ab , Yu-Chi Hubc visualization issues are studied for a linear pushbroom stereo model built for 3D gamma-ray (or x-ray) cargo results are presented for real gamma-ray images of a 3D cargo container and the objects inside. The 3D

  3. Care and Feeding of mAb104 cells To thaw cells

    E-Print Network [OSTI]

    Lynch, Kristen W.

    antibody stock). Also can add 0.1% sodium azide. (Discard cells that will be sick at this point). To Freeze. Spin down cells in sterile conical tubes. 5 min at 1 K. Aspirate supernatant. 3. Resuspend cells in 1Care and Feeding of mAb104 cells To thaw cells: 1. Thaw bullet quickly (in hand or water bath

  4. AB 758 COMPREHENSIVE ENERGY EFFICIENCY PROGRAM FOR EXISTING RESIDENTIAL AND NONRESIDENTIAL BUILDINGS

    E-Print Network [OSTI]

    for Energy Efficiency in Existing Buildings (AB 549 Report), the Energy Commission made a series in California homes and small commercial buildings (estimated at close to 420,000 units in 2010) is 30 to 50 the resources necessary to enforce health and safety codes and energy efficiency standards because the revenue

  5. Using online simulation in Holonic Manufacturing Systems Olivier Cardin a,b

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Using online simulation in Holonic Manufacturing Systems Olivier Cardin a,b , Pierre Castagna a) 228092025 ; Fax : +33 (0) 228092021 Abstract This paper deals with the use of online simulation on Holonic. In the PROSA reference architecture, staff holons were chosen to welcome the simulation models and the observer

  6. Distillation Absorption 2010 A.B. de Haan, H. Kooijman and A. Grak (Editors)

    E-Print Network [OSTI]

    Lucia, Angelo

    .al. The focus of this study is the stripping column. Table 1 gives some typical design results for the strippingDistillation Absorption 2010 A.B. de Haan, H. Kooijman and A. Grak (Editors) All rights reserved by authors as per DA2010 copyright notice ENERGY EFFICIENT SYNTHESIS AND DESIGN FOR CARBON CAPTURE Angelo

  7. Distillation Absorption 2010 A.B. de Haan, H. Kooijman and A. Grak (Editors)

    E-Print Network [OSTI]

    Skogestad, Sigurd

    is a viable option in present case. Keywords: Distillation, Energy saving, Dividing wall column, Thermal challenge is to design distillation systems that at the same time are sustainable and economically feasibleDistillation Absorption 2010 A.B. de Haan, H. Kooijman and A. Grak (Editors) All rights reserved

  8. LATTICE POLYMER AUTOMATA Steen RASMUSSEN a;b and Joshua R. SMITH b;c

    E-Print Network [OSTI]

    Herr, Hugh

    LATTICE POLYMER AUTOMATA Steen RASMUSSEN a;b and Joshua R. SMITH b;c a TSA­DO/SA MS M997 and CNLS Pecos Trail Santa Fe, NM 87505 U.S.A. c Physics and Media Group MIT Media Laboratory, 20 Ames Street

  9. Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon

    E-Print Network [OSTI]

    Wang, Yan Alexander

    over the world have been attracted to the research field of fullerenes and carbon nanotubes. Such nanoAb Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes LEI VINCENT LIU,1 WEI QUAN TIAN,2 YAN ALEXANDER WANG1 1 Department of Chemistry, University of British Columbia

  10. UdTU Assignment 4A+B -Case: DCAMM Ph.D. course "Wind Turbine

    E-Print Network [OSTI]

    UdTU Assignment 4A+B - Case: DCAMM Ph.D. course "Wind Turbine Dynamics and Aeroelasticity" Morten+B - Case: DCAMM Ph.D. course "Wind Turbine Dynamics and Aeroelasticity" Department: Wind Energy Division and material 8 1.3.2 Assessment methods 10 1.3.3 Possible improvements 10 1.4 Pre-test of students 11 1

  11. Ab Initio Study of Phonon-Induced Dephasing of Electronic Excitations in

    E-Print Network [OSTI]

    Ab Initio Study of Phonon-Induced Dephasing of Electronic Excitations in Narrow Graphene Vibrational dephasing of the lowest energy electronic excitations in the perfect (16,16) graphene nanoribbon discovery came in 2004 with the isolation of single sheets of graphite, or graphene, by mechanical

  12. Carbon monoxide-assisted growth of carbon nanotubes Y.H. Tang a,b

    E-Print Network [OSTI]

    Zheng, Yufeng

    Carbon monoxide-assisted growth of carbon nanotubes Y.H. Tang a,b , Y.F. Zheng a , C.S. Lee a , N of Physics and Materials Science, City University of Hong Kong, Hong Kong, China b Department of Chemistry, University of Western Ontario, London, Canada N6A 5B7 Received 17 February 2001 Abstract Carbon monoxide

  13. Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer

    E-Print Network [OSTI]

    Birkenheuer, Uwe

    Ab initio treatment of electron correlations in polymers: Lithium hydride chain and berylliumH and beryllium hydride Be2H4 . First, employing a Wannier-function-based approach, the systems are studiedH and the beryllium hydride polymer Be2H4 . As a simple, but due to its ionic character, non- trivial model polymer

  14. The sodium tail of the Moon M. Matta a,b,*, S. Smith a,1

    E-Print Network [OSTI]

    Mendillo, Michael

    The sodium tail of the Moon M. Matta a,b,*, S. Smith a,1 , J. Baumgardner a,1 , J. Wilson a,1 , C was discovered soon after the 1998 Leonid meteor shower (Smith et al., 1999). On 19 November 1998, an all

  15. Diode Laser Welding of ABS: Experiments and Process Modelling , E.CICALA1,2

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    Diode Laser Welding of ABS: Experiments and Process Modelling M.ILIE1,3 , E.CICALA1,2 , D.GREVEY2 for Welding and Material Testing, 30, Mihai Viteazul Bv, 300222 Timisoara, Romania Abstract In the present.ilie@mec.upt.ro, milie@isim.ro Keywords: Laser welding; Semitransparent Polymers; Numerical simulation; Experimental

  16. Microfluidic capture and release of bacteria in a conical nanopore array Peng Guo,ab

    E-Print Network [OSTI]

    Zare, Richard N.

    Microfluidic capture and release of bacteria in a conical nanopore array Peng Guo,ab Eric W. Hall a microfluidic device. As an example, we demonstrate that cyanobacteria can be captured, one bacterium per pore, in a conical nanoporous membrane (CNM) integrated into a microfluidic chip. This study, to our knowledge

  17. Graphenesponges as high-performance low-cost anodes for microbial fuel Xing Xie,ab

    E-Print Network [OSTI]

    Cui, Yi

    Graphenesponges as high-performance low-cost anodes for microbial fuel cells Xing Xie,ab Guihua Yu February 2012 DOI: 10.1039/c2ee03583a A high-performance microbial fuel cell (MFC) anode was con- structed. Microbial fuel cells (MFCs) harness the metabolism of exoelec- trogens, microorganisms that mediate

  18. Vegetation patterns along a rainfall gradient Ehud Meron a,b,*, Erez Gilad b,a

    E-Print Network [OSTI]

    Meron, Ehud

    Hardenberg c , Moshe Shachak d , Yair Zarmi a,b a Department of Solar Energy and Environmental Physics, BIDR author. Address: Department of Solar Energy and Environmental Physics, BIDR, Ben-Gurion University, Sede in Africa, Australia, Asia and South America [5]. The bands may consist of trees, shrubs and perennial grass

  19. Ab-Initio Quantum Dynamics Calculation of Hydrogen Interaction with Surfaces

    E-Print Network [OSTI]

    Katsumoto, Shingo

    hydrogen economy [7], infrastructures have to be built. Development of efficient processes for hydro- gen, from an economics point-of- view, the transition to an economy based on hydrogen (energy) couldAb-Initio Quantum Dynamics Calculation of Hydrogen Interaction with Surfaces --Exploiting

  20. Ab Initio Description of High-Temperature Superconductivity in Dense Molecular Hydrogen P. Cudazzo,1

    E-Print Network [OSTI]

    Gross, E.K.U.

    Ab Initio Description of High-Temperature Superconductivity in Dense Molecular Hydrogen P. Cudazzo-principles study of the electron-phonon interaction and the prediction of the superconducting critical temperature superconductivity: mainly, a rich and complex Fermi surface and strongly coupled phonon modes driving the intra

  1. Ab initio studies of magnetic properties of cobalt and tetracobalt nitride Co4N

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    Ab initio studies of magnetic properties of cobalt and tetracobalt nitride Co4N S. F. Matara) , A of perovskite structure Co4N nitride have been in- vestigated within density functional theory using both pseudo versus volume show that the ground state is ferromagnetic in both materials. HCP-Co is found to be more

  2. Augmenting CT Cardiac Roadmaps with Segmented Streaming Qi Duan a,b

    E-Print Network [OSTI]

    Augmenting CT Cardiac Roadmaps with Segmented Streaming Ultrasound Qi Duan a,b , Guy Shechter Static X-ray computed tomography (CT) volumes are often used as anatomic roadmaps during catheter. Augmenting these static CT roadmaps with segmented myocardial borders extracted from live ultrasound (US

  3. Visually-based temporal distortion in dyslexia Alan Johnston a,b,*, Aurelio Bruno a

    E-Print Network [OSTI]

    Johnston, Alan

    Visually-based temporal distortion in dyslexia Alan Johnston a,b,*, Aurelio Bruno a , Junji history: Received 11 March 2008 Received in revised form 18 April 2008 Keywords: Time Dyslexia evidence for anomalous cortico-thalamic circuits in dyslexia. Crown Copyright ? 2008 Published by Elsevier

  4. A self-powered electrochromic device driven by a nanogenerator Xiaohong Yang,ab

    E-Print Network [OSTI]

    Wang, Zhong L.

    A self-powered electrochromic device driven by a nanogenerator Xiaohong Yang,ab Guang Zhu,a Sihong September 2012 DOI: 10.1039/c2ee23194h Electrochromic (EC) devices are capable of reversibly changing.3% was obtained, with electrochromic response time (ERT) and coloration efficiency (CE) of 10 seconds and 58.7 cm2

  5. Displaced helium and carbon in the Hawaiian plume Albrecht W. Hofmann a,b,

    E-Print Network [OSTI]

    Farnetani, Cinzia G.

    Displaced helium and carbon in the Hawaiian plume Albrecht W. Hofmann a,b, , Cinzia G. Farnetani c 2011 Available online 1 November 2011 Editor: Y. Ricard Keywords: mantle plumes Hawaii helium vertically due to its low density and viscosity and is thus displaced from the plume center. Helium

  6. Dynamic cell behavior on shape memory polymer substrates Kevin A. Davis a,b

    E-Print Network [OSTI]

    Mather, Patrick T.

    Dynamic cell behavior on shape memory polymer substrates Kevin A. Davis a,b , Kelly A. Burke b: Cell culture Shape memory Thermally responsive material Surface topography a b s t r a c t Cell culture-responsive cell culture system that uses shape memory polymer (SMP) substrates that are programmed to change

  7. The Rubber Hand Illusion: Two's a company, but three's a crowd A. Folegatti a,b,

    E-Print Network [OSTI]

    Boyer, Edmond

    The Rubber Hand Illusion: Two's a company, but three's a crowd A. Folegatti a,b, , A. Farnè a o Article history: Received 24 May 2011 Available online xxxx Keywords: Rubber Hand Illusion, it is often assumed that the Rubber Hand Illusion (RHI) is constrained by a structural body model so that one

  8. A direct ab inifio dynamics approach for calculating thermal rate constants using variational transition state theory

    E-Print Network [OSTI]

    Truong, Thanh N.

    of a focusing technique to minimize the number of electronic structure calculations, while still preservingA direct ab inifio dynamics approach for calculating thermal rate constants using variational dynamics, " for calculations of thermal rate constants and related properties from first principles

  9. Endophytic fungi as biocontrol agents of Theobroma cacao pathogens Luis C. Mejia a,b

    E-Print Network [OSTI]

    Arnold, A. Elizabeth

    Endophytic fungi as biocontrol agents of Theobroma cacao pathogens Luis C. Mejia a,b , Enith I; accepted 18 January 2008 Available online 31 January 2008 Abstract Fungal endophytes isolated from healthy endophytic morphospecies, 40% (21/52), 65% (28/43) and 27% percent (4/15) showed in vitro antagonism against

  10. Anomaly detection in monitoring sensor data for preventive maintenance Julien Rabatel a,b,

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Anomaly detection in monitoring sensor data for preventive maintenance Julien Rabatel a,b, , Sandra Preventive maintenance a b s t r a c t Today, many industrial companies must face problems raised to make predictive maintenance to prevent a serious breakdown. In addition, the corrective maintenance

  11. Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling

    E-Print Network [OSTI]

    Dellago, Christoph

    The dehydrogenation of propane over acidic chabazite has been studied using ab initio density-functional simulations products, the underlying reaction kinetics can be studied by measuring the products distribution. A correct on dehydrogenation and cracking of alkanes including propane, n-butane, n-pentane, and n-hexane catalyzed by zeolites

  12. Intelligent Market-Making in Artificial Financial A.B. Computer Science

    E-Print Network [OSTI]

    Poggio, Tomaso

    Intelligent Market-Making in Artificial Financial Markets by Sanmay Das A.B. Computer Science Harvard College, 2001 Submitted to the Department of Electrical Engineering and Computer Science in partial fulfillment of the requirements for the degree of Master of Science in Computer Science

  13. Optical properties of doped polycarbonate layers A.B. Djurisic a,*, W.L. Guo a

    E-Print Network [OSTI]

    Optical properties of doped polycarbonate layers A.B. Djurisic a,*, W.L. Guo a , E.H. Li a , L Abstract Optical properties of polycarbonate layers doped with triphenylamine and chlorotricarbonyl diimine or to enhance photogeneration. Doping polycarbonate (PC) with triphenylamine is known to enhance hole transport

  14. ECE 230A/B AP/EDM (Grad) MS Comprehensive Exam FA10

    E-Print Network [OSTI]

    Wang, Deli

    ECE 230A/B AP/EDM (Grad) MS Comprehensive Exam FA10 Problem 1 For the 1-D Ga (everything else unchanged). (d) Replace the Si base with a uniform SiGe base of bandgap 0.1 eV smaller than that of Si (everything else unchanged). #12;

  15. R. Jonk $ Department of Geology and Petro-leum Geology, University of Aberdeen, AB24

    E-Print Network [OSTI]

    Mazzini, Adriano

    Kingdom) and a geological con- sultant for various oil companies. His research focused primarilyAUTHORS R. Jonk $ Department of Geology and Petro- leum Geology, University of Aberdeen, AB24 3UE, Texas 77060; rene.jonk@exxonmobil.com Rene Jonk received his M.Sc. degree in structural geology from

  16. A review of recent advances in ab initio protein folding by the Folding@home project

    E-Print Network [OSTI]

    A review of recent advances in ab initio protein folding by the Folding@home project William Ito molecular simulations of protein folding. Thanks to engineering innovations like a Graphical Processing Unit power, allowing it to simulate longer and more complex protein folding mechanisms than ever before

  17. A microfluidic microbial fuel cell fabricated by soft lithography Fang Qian a,b,

    E-Print Network [OSTI]

    A microfluidic microbial fuel cell fabricated by soft lithography Fang Qian a,b, , Zhen He c microfluidic microbial fuel cell (MFC) platform built by soft-lithography tech- niques. The MFC design includes a unique sub-5 lL polydimethylsiloxane soft chamber featuring carbon cloth electrodes and microfluidic

  18. Author's personal copy Failure of Ab(1-40) amyloid fibrils under tensile loading

    E-Print Network [OSTI]

    Buehler, Markus J.

    Author's personal copy Failure of Ab(1-40) amyloid fibrils under tensile loading Raffaella November 2010 Accepted 26 November 2010 Available online 6 February 2011 Keywords: Amyloid fibril Mechanical properties Failure Length scale Elasticity Nanomechanics a b s t r a c t Amyloid fibrils

  19. Advancing beyond current generation dye-sensitized solar cells Thomas W. Hamann,ab

    E-Print Network [OSTI]

    Advancing beyond current generation dye-sensitized solar cells Thomas W. Hamann,ab Rebecca A The most efficient dye-sensitized solar cells (DSSCs) have had essentially the same configuration on the fabrication and character- ization of new architectures for dye-sensitized solar cells. He now holds

  20. Oxygen chemisorption on Au nanoparticles A. Franceschetti a,b,*, S.J. Pennycook b

    E-Print Network [OSTI]

    Pennycook, Steve

    Oxygen chemisorption on Au nanoparticles A. Franceschetti a,b,*, S.J. Pennycook b , S.T. Pantelides; in final form 11 March 2003 Abstract Oxygen molecules do not adsorb on flat gold surfaces at room temperature, but recent experimental results have demonstrated adsorption of oxygen on small, negatively

  1. Microfluidic arrays for logarithmically perfused embryonic stem cell Lily Kim,ab

    E-Print Network [OSTI]

    Voldman, Joel

    Microfluidic arrays for logarithmically perfused embryonic stem cell culture Lily Kim,ab Michael D published as an Advance Article on the web 19th January 2006 DOI: 10.1039/b511718f We present a microfluidic there has been increasing interest in culturing cells in perfused microfluidic environments. In conventional

  2. Biogenic emissions from Citrus species in California Silvano Fares a,b,*, Drew R. Gentner c

    E-Print Network [OSTI]

    Silver, Whendee

    Biogenic emissions from Citrus species in California Silvano Fares a,b,*, Drew R. Gentner c , Jeong May 2011 Accepted 26 May 2011 Keywords: BVOC emissions OVOC Terpene Basal emission rate Citrus a b such as the Central Valley of California. Moreover, the BVOC emissions from Citrus species have not been characterized

  3. Cyclic strain hardening of nanocrystalline nickel B. Moser a,b,*, T. Hanlon a,c

    E-Print Network [OSTI]

    Suresh, Subra

    Cyclic strain hardening of nanocrystalline nickel B. Moser a,b,*, T. Hanlon a,c , K.S. Kumar d , S strain hardening and frequency-dependent fatigue life in electrodeposited nanocrystalline Ni subjected. All rights reserved. Keywords: Nanocrystalline materials; Nickel; Low cycle fatigue; Fracture; Cyclic

  4. The evolution of a disparity decision in human visual cortex Benoit R. Cottereau a,b,

    E-Print Network [OSTI]

    The evolution of a disparity decision in human visual cortex Benoit R. Cottereau a,b, , Justin M, France b CNRS, CerCo, Toulouse, France c School of Psychology and Neuroscience, St Mary's Quad, South, Building 01-420, Stanford University, 450 Serra Mall, Stanford, CA 94305, USA a b s t r a c ta r t i c l e

  5. Ab initio screening of metal sorbents for elemental mercury capture in syngas streams

    E-Print Network [OSTI]

    Ceder, Gerbrand

    Ab initio screening of metal sorbents for elemental mercury capture in syngas streams Anubhav Jain to produce a combustible syngas, a mixture of carbon monoxide and hydrogen gas. Power plants incorporating prior to combustion, i.e. in the pre-combustion syngas mixture rather than the flue gas; as such

  6. Free energy analysis of vesicle-to-bicelle transformation Wataru Shinoda,*ab

    E-Print Network [OSTI]

    Nielsen, Steven O.

    Free energy analysis of vesicle-to-bicelle transformation Wataru Shinoda,*ab Takenobu Nakamuraab a series of coarse-grained molecular dynamics simulations, we evaluate the free energy profile for the transformation of a small vesicle to a disk-like structure called a bicelle. This free energy is found

  7. Statistical analysis of wind energy in Chile David Watts a,b,*, Danilo Jara a

    E-Print Network [OSTI]

    Catholic University of Chile (Universidad Católica de Chile)

    Data Bank Statistical analysis of wind energy in Chile David Watts a,b,*, Danilo Jara December 2010 Keywords: Wind Wind speed Energy Capacity factor Electricity Chile a b s t r a c t Bearing has been remarkably influenced by new requirements e the search for new energy supply sources has

  8. Modified epoxy coatings on mild steel: Tribology and surface energy Witold Brostow a,b

    E-Print Network [OSTI]

    North Texas, University of

    Modified epoxy coatings on mild steel: Tribology and surface energy Witold Brostow a,b , Madhuri 30, 30 059 Cracow, Poland a r t i c l e i n f o Article history: Received 19 December 2009 Received coatings Mild steel Dynamic friction Wear Surface energy a b s t r a c t A commercial epoxy diglycidylether

  9. Ab initio lattice dynamics and structural stability of MgO Artem R. Oganova)

    E-Print Network [OSTI]

    Oganov, Artem R.

    Ab initio lattice dynamics and structural stability of MgO Artem R. Oganova) Department of Earth GPa. The B2-structured phase is dynamically unstable below 110 GPa, but becomes dynamically stable-functional perturbation theory, we have studied lattice dynamics, dielectric and thermodynamic properties, and P

  10. Wild division algebras over Laurent series elds A.B. Zheglov 1 2

    E-Print Network [OSTI]

    Wild division algebras over Laurent series #12;elds A.B. Zheglov 1 2 Abstract A decomposition theorem for wild division algebras over a Laurent series #12;eld with arbitrary residue #12;eld.1 Introduction In this paper we prove a decomposition theorem for wild division algebras over a Laurent series

  11. Ab initio prediction of GaN ,,1010... and ,,110... anomalous surface relaxation John E. Jaffe

    E-Print Network [OSTI]

    Pandey, Ravi

    Ab initio prediction of GaN ,,1010... and ,,110... anomalous surface relaxation John E. Jaffe Received 22 September 1995 The results of a study of the surface relaxation of GaN in the framework is minimized the Ga-N surface bonds show a very small rotation angle of about 6 accompanied by a reduction

  12. Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital Calculations

    E-Print Network [OSTI]

    Swihart, Mark T.

    Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree

  13. Water softening using microbial desalination cell technology Kristen S. Brastad a,b

    E-Print Network [OSTI]

    infrastructure such as pipes, water heaters, bath tubs, kitchen appliances, and sinks [3,4]. Water softeningWater softening using microbial desalination cell technology Kristen S. Brastad a,b , Zhen He a T S A microbial desalination cell (MDC) is used to soften the hard water. The MDC achieves more than 90% removal

  14. EVIDENCE FOR RADIOGENIC SULFUR-32 IN TYPE AB PRESOLAR SILICON CARBIDE GRAINS?

    SciTech Connect (OSTI)

    Fujiya, Wataru; Hoppe, Peter [Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, D-55128 Mainz (Germany)] [Max Planck Institute for Chemistry, Hahn-Meitner-Weg 1, D-55128 Mainz (Germany); Zinner, Ernst [Laboratory for Space Sciences and Physics Department, Campus Box 1105, Washington University, St. Louis, MO 63130 (United States)] [Laboratory for Space Sciences and Physics Department, Campus Box 1105, Washington University, St. Louis, MO 63130 (United States); Pignatari, Marco [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland)] [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland); Herwig, Falk, E-mail: wataru.fujiya@mpic.de, E-mail: peter.hoppe@mpic.de, E-mail: ekz@wustl.edu, E-mail: mpignatari@gmail.com, E-mail: fherwig@uvic.ca [Department of Physics and Astronomy, University of Victoria, Canada, P.O. Box 3055, Victoria, BC V8W 3P6 (Canada)] [Department of Physics and Astronomy, University of Victoria, Canada, P.O. Box 3055, Victoria, BC V8W 3P6 (Canada)

    2013-10-20T23:59:59.000Z

    We report C, Si, and S isotope measurements on 34 presolar silicon carbide grains of Type AB, characterized by {sup 12}C/{sup 13}C < 10. Nitrogen, Mg-Al-, and Ca-Ti-isotopic compositions were measured on a subset of these grains. Three grains show large {sup 32}S excesses, a signature that has been previously observed for grains from supernovae (SNe). Enrichments in {sup 32}S may be due to contributions from the Si/S zone and the result of S molecule chemistry in still unmixed SN ejecta or due to incorporation of radioactive {sup 32}Si from C-rich explosive He shell ejecta. However, a SN origin remains unlikely for the three AB grains considered here, because of missing evidence for {sup 44}Ti, relatively low {sup 26}Al/{sup 27}Al ratios (a few times 10{sup 3}), and radiogenic {sup 32}S along with low {sup 12}C/{sup 13}C ratios. Instead, we show that born-again asymptotic giant branch (AGB) stars that have undergone a very-late thermal pulse (VLTP), known to have low {sup 12}C/{sup 13}C ratios and enhanced abundances of the light s-process elements, can produce {sup 32}Si, which makes such stars attractive sources for AB grains with {sup 32}S excesses. This lends support to the proposal that at least some AB grains originate from born-again AGB stars, although uncertainties in the born-again AGB star models and possible variations of initial S-isotopic compositions in the parent stars of AB grains make it difficult to draw a definitive conclusion.

  15. Multireference Ab Initio Study of the Ground and Low-Lying Excited States of Cr(CO)2 and Cr(CO)3

    E-Print Network [OSTI]

    Ihee, Hyotcherl

    Multireference Ab Initio Study of the Ground and Low-Lying Excited States of Cr(CO)2 and Cr(CO)3 chromium carbonyls, Cr(CO)2 and Cr(CO)3, using multiconfigurational ab initio perturbation theory. Unlike of the ground states of Cr(CO)2 and Cr(CO)3. From multireference ab initio calculations considering the full

  16. Ab-initio Gorkov-Green's function calculations of open-shell nuclei

    E-Print Network [OSTI]

    V. Soma; C. Barbieri; T. Duguet

    2012-08-13T23:59:59.000Z

    We present results from a new ab-initio method that uses the self-consistent Gorkov Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei for the first time on the basis of realistic nuclear forces. We find good convergence of the results with respect to the basis size in Ca44 and Ni74 and discuss quantities of experimental interest including ground-state energies, pairing gaps and particle addition/removal spectroscopy. These results demonstrate that the Gorkov method is a valid alternative to multireference approaches for tackling degenerate or near degenerate quantum systems. In particular, it increases the number of mid-mass nuclei accessible in an ab-initio fashion from a few tens to a few hundreds.

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

    SciTech Connect (OSTI)

    Quaglioni, S; Navratil, P

    2008-12-17T23:59:59.000Z

    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.

  18. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

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

    2015-04-21T23:59:59.000Z

    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.

  19. Ab initio electronic structure calculation of the redox potentials of bacteriochlorophyll and bacteriopheophytin in solution

    SciTech Connect (OSTI)

    Zhang, L.Y.; Friesner, R.A. [Columbia Univ., New York, NY (United States)

    1995-11-02T23:59:59.000Z

    We have carried out self-consistent reaction field (SCRF) calculations on the bacteriochlorophyll (BChl) and bacteriopheophytin (BPh) molecules at the Hartree-Fock level using the ab initio electronic structure code PSGVB together with an accurate numerical Poisson-Boltzmann solver. These are by far the largest ab initio SCRF computations carried out to date. We calculate redox potentials of these molecules in DMF solution for several geometries and compare the results with experiments of Fajer and co-workers. While the absolute redox energies are substantially in error, due to neglect of electron correlation, the relative redox energies agree qualitatively with the experimental findings. Treatment of solvation is crucial in predicting the proper ordering of the BChl and BPh redox energies. These results have implications for calculation of redox energies of the chromophores in the photosynthetic reaction center. 23 refs., 2 figs., 2 tabs.

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

    E-Print Network [OSTI]

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

    2015-04-02T23:59:59.000Z

    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 calculation of the 4He total photoabsorption cross section and electric dipole polarizability. All observables are calculated within the ab initio no-core shell model. 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.

  1. Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo

    E-Print Network [OSTI]

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

    2014-12-09T23:59:59.000Z

    Despite liquid water is ubiquitous in chemical reactions at roots of life and climate on 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 excellent 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.

  2. 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.

    2015-03-01T23:59:59.000Z

    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 observablesmoreusing a 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

  3. Ab-initio calculation of the ${}^6Li$ binding energy with the Hybrid Multideterminant scheme

    E-Print Network [OSTI]

    Giovanni Puddu

    2010-06-09T23:59:59.000Z

    We perform an ab-initio calculation for the binding energy of ${}^6Li$ using the CD-Bonn 2000 NN potential renormalized with the Lee-Suzuki method. The many-body approach to the problem is the Hybrid Multideterminant method. The results indicate a binding energy of about $31 MeV$, within a few hundreds KeV uncertainty. The center of mass diagnostics are also discussed.

  4. COOL YOUNG STARS IN THE NORTHERN HEMISPHERE: {beta} PICTORIS AND AB DORADUS MOVING GROUP CANDIDATES

    SciTech Connect (OSTI)

    Schlieder, Joshua E.; Simon, Michal [Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794 (United States); Lepine, Sebastien, E-mail: michal.simon@stonybrook.edu, E-mail: schlieder@mpia-hd.mpg.de, E-mail: lepine@amnh.org [Department of Astrophysics, American Museum of Natural History, Central Park West at 79th Street, New York, NY 10024 (United States)

    2012-04-15T23:59:59.000Z

    As part of our continuing effort to identify new, low-mass members of nearby, young moving groups (NYMGs), we present a list of young, low-mass candidates in the northern hemisphere. We used our proven proper-motion selection procedure and ROSAT X-ray and GALEX-UV activity indicators to identify 204 young stars as candidate members of the {beta} Pictoris and AB Doradus NYMGs. Definitive membership assignment of a given candidate will require a measurement of its radial velocity and distance. We present a simple system of indices to characterize the young candidates and help prioritize follow-up observations. New group members identified in this candidate list will be high priority targets for (1) exoplanet direct imaging searches, (2) the study of post-T-Tauri astrophysics, (3) understanding recent local star formation, and (4) the study of local galactic kinematics. Information available now allows us to identify eight likely new members in the list. Two of these, a late-K and an early-M dwarf, we find to be likely members of the {beta} Pic group. The other six stars are likely members of the AB Dor moving group. These include an M dwarf triple system, and three very cool objects that may be young brown dwarfs, making them the lowest-mass, isolated objects proposed in the AB Dor moving group to date.

  5. LIKELY MEMBERS OF THE {beta} PICTORIS AND AB DORADUS MOVING GROUPS IN THE NORTH

    SciTech Connect (OSTI)

    Schlieder, Joshua E. [Max-Planck-Institut fuer Astronomie, Koenigstuhl 17, D-69117 Heidelberg (Germany); Lepine, Sebastien [Department of Astrophysics, American Museum of Natural History, Central Park West at 79th Street, New York, NY 10024 (United States); Simon, Michal, E-mail: schlieder@mpia-hd.mpg.de, E-mail: michal.simon@stonybrook.edu, E-mail: lepine@amnh.org [Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794 (United States)

    2012-10-01T23:59:59.000Z

    We present first results from follow-up of targets in the northern hemisphere {beta} Pictoris and AB Doradus moving group candidate list of Schlieder et al. We obtained high-resolution, near-infrared spectra of 27 candidate members to measure their radial velocities and confirm consistent group kinematics. We identify 15 candidates with consistent predicted and measured radial velocities, perform analyses of their six-dimensional (UVWXYZ) Galactic kinematics, and compare to known group member distributions. Based on these analyses, we propose that seven {beta} Pic and eight AB Dor candidates are likely new group members. Four of the likely new {beta} Pic stars are binaries, one a double-lined spectroscopic system. Three of the proposed AB Dor stars are binaries. Counting all binary components, we propose 22 likely members of these young, moving groups. The majority of the proposed members are M2 to M5 dwarfs, the earliest being of type K2. We also present preliminary parameters for the two new spectroscopic binaries identified in the data, the proposed {beta} Pic member and a rejected {beta} Pic candidate. Our candidate selection and follow-up has thus far identified more than 40 low-mass, likely members of these two moving groups. These stars provide a new sample of nearby, young targets for studies of local star formation, disks and exoplanets via direct imaging, and astrophysics in the low-mass regime.

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

    E-Print Network [OSTI]

    Hua Y. Geng

    2014-12-19T23:59:59.000Z

    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 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 $r_{s}=0.912$.

  7. Data:853095d3-77db-4317-95ab-2d1611b26079 | Open Energy Information

    Open Energy Info (EERE)

    ab-2d1611b26079 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information...

  8. Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7...

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

    to the defect-cotunnite state under high pressure. Citation: Xiao HY, F Gao, and WJ Weber.2009."Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7 under high...

  9. Spectroscopic and ab initio studies on the conformations and vibrational spectra of selected cyclic and bicyclic molecules

    E-Print Network [OSTI]

    Al-Saadi, Abdulaziz A. H.

    2009-05-15T23:59:59.000Z

    The structure, potential energy functions and vibrational spectra of several cyclic and bicyclic molecules have been investigated using several spectroscopic techniques and high-level ab initio and density functional theory (DFT) calculations. Laser...

  10. A multi-scale analysis of the crystallization of amorphous germanium telluride using ab initio simulations and classical crystallization theory

    E-Print Network [OSTI]

    Anantram, M. P.

    simulations and classical crystallization theory Jie Liu, Xu Xu, Lucien Brush, and M. P. Anantram Citation telluride using ab initio simulations and classical crystallization theory Jie Liu,1 Xu Xu,1 Lucien Brush,2

  11. AB 811 enables you to tailor a program that makes sense for your community and constituents. You determine the

    E-Print Network [OSTI]

    Kammen, Daniel M.

    Fellow Local Government Officials: Imagine a program that: Helps your residents and businesses cut and Highways Code to include "energy improve- ments" on private property as public benefits. Through AB 811

  12. Integrin 3 regions controlling binding of murine mAb 7E3: Implications for the mechanism of integrin

    E-Print Network [OSTI]

    Springer, Timothy A.

    Ab 7E3, protects against ischemic complications of percutaneous coronary interventions by inhibiting the ischemic complications associated with percutaneous coronary interventions (6). Previous studies of 7E3

  13. The influence of terrestrial processes on meteorite magnetic records Tomas Kohout a,b,*, Gunther Kletetschka b,c,d

    E-Print Network [OSTI]

    Kletetschka, Gunther

    The influence of terrestrial processes on meteorite magnetic records Tomas Kohout a,b,*, Gunther-mail address: kohout@natur.cuni.cz (T. Kohout). URL: http://www.volny.cz/tomkohout/meteo/. www

  14. Exploring kinetics and thermodynamics in fast-ion conductors and hydrogen-storage materials using ab-initio molecular dynamics

    E-Print Network [OSTI]

    Wood, Brandon C. (Brandon Christopher)

    2007-01-01T23:59:59.000Z

    We investigate the interplay between various kinetic processes and thermodynamic factors in three materials--silver iodide (AgI), cesium hydrogen sulfate (CsHSO4), and sodium alanate (NaAlH4)-using ab-initio molecular ...

  15. A reservoir engineering and economic evaluation of waterflood infill drilling in the Johnson J.L. "AB" unit

    E-Print Network [OSTI]

    Yadavalli, Sameer Kumar

    1990-01-01T23:59:59.000Z

    A RESERVOIR ENGINEERING AND ECONOMIC EVALUATION OF WATERFLOOD INFILL DRILLING IN THE JOHNSON J. L. "AB" UNIT A Thesis by SAMEER KUMAR YADA VALLI Submitted to the Office of Graduate Studies of Texas A&M University in partial fulfillment... of the requirements for the degree of MASTER OF SCIENCE August 1990 Major Subject: Petroleum Engineering A RESERVOIR ENGINEERING AND ECONOMIC EVALUATION OF WATERFLOOD INFILL DRILLING IN THE JOHNSON J. L. "AB" UNIT A Thesis by SAMEER KUMAR YADAVALLI Approved...

  16. Unexpected effects of gene deletion on mercury interactions with the methylation-deficient mutant hgcAB

    SciTech Connect (OSTI)

    Lin, Hui [ORNL] [ORNL; Hurt, Jr., Richard Ashley [ORNL; Johs, Alexander [ORNL] [ORNL; Parks, Jerry M [ORNL] [ORNL; Morrell-Falvey, Jennifer L [ORNL] [ORNL; Liang, Liyuan [ORNL] [ORNL; Elias, Dwayne A [ORNL] [ORNL; Gu, Baohua [ORNL] [ORNL

    2014-01-01T23:59:59.000Z

    The hgcA and hgcB gene pair is essential for mercury (Hg) methylation by certain anaerobic bacteria,1 but little is known about how deletion of hgcAB affects cell surface interactions and intracellular uptake of Hg. Here, we compare hgcAB mutants with the wild-type (WT) strains of both Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132 and observe differences in Hg redox transformations, adsorption, and uptake in laboratory incubation studies. In both strains, deletion of hgcAB increased the reduction of Hg(II) but decreased the oxidation of Hg(0) under anaerobic conditions. The measured cellular thiol content in hgcAB mutants was lower than the WT, accounting for decreased adsorption and uptake of Hg. Despite the lack of methylation activity, Hg uptake by the hgcAB continued, albeit at a slower rate than the WT. These findings demonstrate that deletion of the hgcAB gene not only eliminates Hg methylation but also alters cell physiology, resulting in changes to Hg redox reactions, sorption, and uptake by cells.

  17. GENERAL USE Here is how we use the Rubi compounds...

    E-Print Network [OSTI]

    Columbia University

    . For simplicity, you may want to dissolve it all in ACSF and make a strong stock solution, then just take, and in the dark (amber bottle, wrapped in foil), the stock should have a near indefinite shelf life. We have used about occasionally during lunch, etc. We guess we could take aliquots and test it and add H2O

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

    SciTech Connect (OSTI)

    Kurova, N. V., E-mail: kurova_natasha@mail.ru; Burdov, V. A. [Lobachevskii Nizhni Novgorod State University (Russian Federation)

    2013-12-15T23:59:59.000Z

    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.

  19. An ab initio molecular orbital study of metal nitrosyl bond angles in iron complexes

    E-Print Network [OSTI]

    Hawkins, Tommy Wayne

    1979-01-01T23:59:59.000Z

    the berding process. Negligible transfer of charge, as determined by total charge population, between sntal and ligsnd is observed as in the (FeN0) case. The cyanide ligands appear to equally share a de- 6 ficit of about one charge unit. At the linear Fe...I An ab initio molecular orbital study of the series [Fe(NO)CN)4] (N = 1, 2, 3) and [Fe(NO)Z(CN)ZN)] is made with emphasis on the effect of iron nitrosyl bond angle on electronic structure. In the [FeNO} 6 1- case, [Fe(NO)(CN)4] , there is a potential...

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

    SciTech Connect (OSTI)

    Virtala, J.; Edberg, N.; Hallin, M. (SSAB Tunnplat AB, Lulea (Sweden). Ironmaking Division)

    1993-01-01T23:59:59.000Z

    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.

  1. Ab initio studies of ionization potentials of hydrated hydroxide and hydronium

    E-Print Network [OSTI]

    Charles W. Swartz; Xifan Wu

    2013-06-04T23:59:59.000Z

    The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\\it ab initio} molecular dynamics. The experimental features are well reproduced and found to be closely related to the molecular excitations. In the stable configurations, the ionization potential is mainly perturbed by water molecules within the first solvation shell. On the other hand, electron excitation is delocalized on both proton receiving and donating complex during proton transfer, which shifts the excitation energies and broadens the spectra for both hydrated ions.

  2. An ab initio molecular orbital study of metal nitrosyl bond angles in iron complexes

    E-Print Network [OSTI]

    Hawkins, Tommy Wayne

    1979-01-01T23:59:59.000Z

    I An ab initio molecular orbital study of the series [Fe(NO)CN)4] (N = 1, 2, 3) and [Fe(NO)Z(CN)ZN)] is made with emphasis on the effect of iron nitrosyl bond angle on electronic structure. In the [FeNO} 6 1- case, [Fe(NO)(CN)4] , there is a potential... barrier to bending of the nitrosyl which is consistent with existing models of transition metal 7 2- nitrosyl bonding. The [FeNO} complex, [Fe(NO) (CN)4] shows no sigrdficant barrier to moderate nitrosyl bending (up to an Fe-N-0 angle of 130 '), while...

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your Density Isn't YourTransport(Fact Sheet), GeothermalGridHYDROGEND D e e&Funding and the AB 118 Investment

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

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

    Baptiste Dafflon

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

  5. $^4{\\rm He}$+$n$+$n$ continuum within an ab initio framework

    E-Print Network [OSTI]

    Carolina Romero-Redondo; Sofia Quaglioni; Petr Navrtil; Guillaume Hupin

    2014-04-07T23:59:59.000Z

    The low-lying continuum spectrum of the $^6{\\rm He}$ nucleus is investigated for the first time within an ab initio framework that encompasses the $^4{\\rm He}$+$n$+$n$ 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 non-local 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 Schr\\"odinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known $J^\\pi = 2^+$ 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 $^6$He 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.

  6. SN 2013ab : A normal type IIP supernova in NGC 5669

    E-Print Network [OSTI]

    Bose, Subhash; Misra, Kuntal; Pumo, Maria Letizia; Zampieri, Luca; Sand, David; Kumar, Brijesh; Pastorello, Andrea; Sutaria, Firoza; Maccarone, Thomas J; Kumar, Brajesh; Graham, M L; Howell, D Andy; Ochner, Paolo; Chandola, H C; Pandey, Shashi B

    2015-01-01T23:59:59.000Z

    We present densely-sampled ultraviolet/optical photometric and low-resolution optical spectroscopic observations of the type IIP supernova 2013ab in the nearby ($\\sim$24 Mpc) galaxy NGC 5669, from 2 to 190d after explosion. Continuous photometric observations, with the cadence of typically a day to one week, were acquired with the 1-2m class telescopes in the LCOGT network, ARIES telescopes in India and various other telescopes around the globe. The light curve and spectra suggest that the SN is a normal type IIP event with a plateau duration of $ \\sim80 $ days with mid plateau absolute visual magnitude of -16.7, although with a steeper decline during the plateau (0.92 mag 100 d$ ^{-1} $ in $ V $ band) relative to other archetypal SNe of similar brightness. The velocity profile of SN 2013ab shows striking resemblance with those of SNe 1999em and 2012aw. Following the Rabinak & Waxman (2011) prescription, the initial temperature evolution of the SN emission allows us to estimate the progenitor radius to be...

  7. Embedding parameters in ab initio theory to develop approximations based on molecular similarity

    E-Print Network [OSTI]

    Tanha, Matteus; Kaul, Shiva; Cappiello, Alexander; Gordon, Geoffrey J; Yaron, David J

    2015-01-01T23:59:59.000Z

    A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-level (LL) ab initio model and adjusted to obtain agreement with results from a higher-level (HL) ab initio model. A parametrized LL (pLL) model is created by multiplying selected matrix elements of the Hamiltonian operators by scaling factors that depend on element types. Various schemes for applying the scaling factors are compared, along with the impact of making the scaling factors linear functions of variables related to bond lengths, atomic charges, and bond orders. The models are trained on ethane and ethylene, substituted with -NH2, -OH and -F, and tested on substituted propane, propylene and t-butane. Training and test datasets are created by distorting the molecular geometries and applying uniform electric fields. The fitted properties include changes in total energy arising from geometric distortions or applied fields, an...

  8. Embedding parameters in ab initio theory to develop well-controlled approximations based on molecular similarity

    E-Print Network [OSTI]

    Tanha, Matteus; Cappiello, Alex; Gordon, Geoffrey J; Yaron, David J

    2013-01-01T23:59:59.000Z

    A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement with a higher level (HL) ab initio theory. This approach is explored by training such a model on data for ethane and testing the resulting model on methane, propane and butane. The electronic distribution of the molecules is varied by placing them in strong electrostatic environments consisting of random charges placed on the corners of a cube. The results find that parameters embedded in HF/STO-3G theory can be adjusted to obtain agreement, to within about 2 kcal/mol, with results of HF/6-31G theory. Obtaining this level of agreement requires the use of parameters that are functions of the bond lengths, atomic charges, and bond orders within the molecules. The argument is made that this approach provides a well-controlled means to take advantage of molecular similarity in...

  9. ACID EVAPORATION OF ULTIMA GOLD TM AB LIQUID SCINTILLATION COCKTAIL RESIDUE

    SciTech Connect (OSTI)

    Kyser, E.; Fondeur, F.; Crump, S.

    2011-12-21T23:59:59.000Z

    Prior analyses of samples from the F/H Lab solutions showed the presence of diisopropylnapthalene (DIN), a major component of Ultima Gold{trademark} AB liquid scintillation cocktail (LSC). These solutions are processed through H-Canyon Tank 10.5 and ultimately through the 17.8E evaporator. Similar solutions originated in SRNL streams sent to the same H Canyon tanks. This study examined whether the presence of these organics poses a process-significant hazard for the evaporator. Evaporation and calorimetry testing of surrogate samples containing 2000 ppm of Ultima Gold{trademark} AB LSC in 8 M nitric acid have been completed. These experiments showed that although reactions between nitric acid and the organic components do occur, they do not appear to pose a significant hazard for runaway reactions or generation of energetic compounds in canyon evaporators. The amount of off-gas generated was relatively modest and appeared to be well within the venting capacity of the H-Canyon evaporators. A significant fraction of the organic components likely survives the evaporation process primarily as non-volatile components that are not expected to represent any new process concerns during downstream operations such as neutralization. Laboratory Waste solutions containing minor amounts of DIN can be safely received, stored, transferred, and processed through the canyon waste evaporator.

  10. Deviational simulation of phonon transport in graphene ribbons with ab initio scattering

    SciTech Connect (OSTI)

    Landon, Colin D.; Hadjiconstantinou, Nicolas G. [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2014-10-28T23:59:59.000Z

    We present a deviational Monte Carlo method for solving the Boltzmann-Peierls equation with ab initio 3-phonon scattering, for temporally and spatially dependent thermal transport problems in arbitrary geometries. Phonon dispersion relations and transition rates for graphene are obtained from density functional theory calculations. The ab initio scattering operator is simulated by an energy-conserving stochastic algorithm embedded within a deviational, low-variance Monte Carlo formulation. The deviational formulation ensures that simulations are computationally feasible for arbitrarily small temperature differences, while the stochastic treatment of the scattering operator is both efficient and exhibits no timestep error. The proposed method, in which geometry and phonon-boundary scattering are explicitly treated, is extensively validated by comparison to analytical results, previous numerical solutions and experiments. It is subsequently used to generate solutions for heat transport in graphene ribbons of various geometries and evaluate the validity of some common approximations found in the literature. Our results show that modeling transport in long ribbons of finite width using the homogeneous Boltzmann equation and approximating phonon-boundary scattering using an additional homogeneous scattering rate introduces an error on the order of 10% at room temperature, with the maximum deviation reaching 30% in the middle of the transition regime.

  11. DISCOVERY OF A YOUNG L DWARF BINARY, SDSS J224953.47+004404.6AB

    SciTech Connect (OSTI)

    Allers, K. N. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Liu, Michael C.; Dupuy, Trent J.; Cushing, Michael C., E-mail: k.allers@bucknell.ed [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States)

    2010-05-20T23:59:59.000Z

    We report discovery of a young 0.''32 L dwarf binary, SDSS J2249+0044AB, found as the result of a Keck laser guide star adaptive optics imaging survey of young field brown dwarfs. Weak K I, Na I, and FeH features as well as strong VO absorption in the integrated-light J-band spectrum indicate a low surface gravity and hence young age for the system. From spatially resolved K-band spectra we determine spectral types of L3 {+-} 0.5 and L5 {+-} 1 for components A and B, respectively. SDSS J2249+0044A is spectrally very similar to G196-3B, an L3 companion to a young M2.5 field dwarf. Thus, we adopt 100 Myr (the age estimate of the G196-3 system) as the age of SDSS J2249+0044AB, but ages of 12-790 Myr are possible. By comparing our photometry to the absolute magnitudes of G196-3B, we estimate a distance to SDSS J2249+0044AB of 54 {+-} 16 pc and infer a projected separation of 17 {+-} 5 AU for the binary. Comparison of the luminosities to evolutionary models at an age of 100 Myr yields masses of 0.029 {+-} 0.006 and 0.022{sup +0.006}{sub -0.009} M{sub sun} for SDSS J2249+0044A and B, respectively. Over the possible ages of the system (12-790 Myr), the mass of SDSS J2249+0044A could range from 0.011 to 0.070 M{sub sun} and the mass of SDSS J2249+0044B could range from 0.009 to 0.065 M{sub sun}. Evolutionary models predict that either component could be burning deuterium, which could result in a mass ratio as low as 0.4, or alternatively, a reversal in the luminosities of the binary. We find a likely proper motion companion, GSC 00568-01752, which lies 48.''9 away (a projected separation of 2600 AU) and has Sloan Digital Sky Survey and Two Micron All Sky Survey colors consistent with an early M dwarf. We calculate a photometric distance to GSC 00568-01752 of 53 {+-} 15 pc, in good agreement with our distance estimate for SDSS J2249+0044AB. The space motion of SDSS J2249+0044AB shows no obvious coincidence with known young moving groups, though radial velocity and parallax measurements are necessary to refine our analysis. The unusually red near-IR colors, young age, and low masses of the binary make it an important template for studying planetary-mass objects found by direct imaging surveys.

  12. Comparison of ab Initio and Empirical Potentials for H-Atom Association with Diamond Pascal de Sainte Claire, Kihyung Song, and William L. Hase*

    E-Print Network [OSTI]

    Brenner, Donald W.

    -21 density functional theory,22,23 and ab initio24-27 electronic structure calculations have been used of the reaction path.6-9 A molecular dynamics (i.e., classical trajectory) calculation of an elementary rate determined from the ab initio calculations.24-27 These properties, as well as transition-state structures

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

    E-Print Network [OSTI]

    Lu Wang; Michele Ceriotti; Thomas E. Markland

    2014-06-24T23:59:59.000Z

    Nuclear quantum effects, such as zero-point energy and tunneling, cause significant changes to the structure and dynamics of hydrogen bonded systems such as liquid water. However, due to the current inability to simulate liquid water using an exact description of its electronic structure, the interplay between nuclear and electronic quantum effects remains unclear. Here we use simulations that incorporate the quantum mechanical nature of both the nuclei and electrons to provide a fully ab initio determination of the particle quantum kinetic energies, free energy change upon exchanging hydrogen for deuterium and the isotope fractionation ratio in water. These properties, which selectively probe the quantum nature of the nuclear degrees of freedom, allow us to make direct comparison to recent experiments and elucidate how electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water.

  14. Ab-initio calculations on two-electron ions in strongly coupled plasma environment

    E-Print Network [OSTI]

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01T23:59:59.000Z

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...

  15. Modern Ab Initio Approaches and Applications in Few-Nucleon Physics with A \\ge 4

    E-Print Network [OSTI]

    Winfried Leidemann; Giuseppina Orlandini

    2012-10-15T23:59:59.000Z

    We present an overview of the evolution of ab initio methods for few-nucleon systems with A \\ge 4, tracing the progress made that today allows precision calculations for these systems. First a succinct description of the diverse approaches is given. In order to identify analogies and differences the methods are grouped according to different formulations of the quantum mechanical many-body problem. Various significant applications from the past and present are described. We discuss the results with emphasis on the developments following the original implementations of the approaches. In particular we highlight benchmark results which represent important milestones towards setting an ever growing standard for theoretical calculations. This is relevant for meaningful comparisons with experimental data. Such comparisons may reveal whether a specific force model is appropriate for the description of nuclear dynamics.

  16. Quantum mechanical ab-initio simulation of the electron screening effect in metal deuteride crystals

    E-Print Network [OSTI]

    Huke, A; Chun, S M; Biller, A; Heide, P

    2008-01-01T23:59:59.000Z

    In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab-initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.

  17. Quantum mechanical ab-initio simulation of the electron screening effect in metal deuteride crystals

    E-Print Network [OSTI]

    A. Huke; K. Czerski; S. M. Chun; A. Biller; P. Heide

    2008-03-07T23:59:59.000Z

    In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab-initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.

  18. Ab-Initio Step- and Kink-Formation Energies on Pb(111)

    SciTech Connect (OSTI)

    FEIBELMAN,PETER J.

    2000-07-20T23:59:59.000Z

    Ab-initio formation energies for (100)- and (111)-microfacet steps on Pb(111) are in satisfactory agreement with measured values, given that these values are known only as well as the Pb(111) surface energy; the calculated step-energy ratio, 1.29, is within {approximately}8% of experiment. In contrast, calculated kink-formation energies, 41 and 60 meV for the two step types, are 40--50% below published experimental values derived from STM images. The discrepancy results from interpreting the images with a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when the step-stiffness data are reinterpreted, taking proper account of the trigonal symmetry of Pb(111).

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

    SciTech Connect (OSTI)

    Trejo, A.; Carvajal, E.; Vzquez-Medina, R.; Cruz-Irisson, M. [Instituto Politcnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 D.F. (Mexico)

    2014-05-15T23:59:59.000Z

    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.

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

    SciTech Connect (OSTI)

    Nakamura, Makoto, E-mail: nakamura@cphys.s.kanazawa-u.ac.jp; Obata, Masao [Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192 (Japan)] [Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192 (Japan); Morishita, Tetsuya [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568 (Japan)] [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568 (Japan); Oda, Tatsuki, E-mail: oda@cphys.s.kanazawa-u.ac.jp [Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192 (Japan) [Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192 (Japan); Institute of Science and Engineering, Kanazawa University, Kanazawa 920-1192 (Japan)

    2014-05-14T23:59:59.000Z

    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.

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

    SciTech Connect (OSTI)

    Wang, Lu; Markland, Thomas E., E-mail: tmarkland@stanford.edu [Department of Chemistry, Stanford University, 333 Campus Drive, Stanford, California 94305 (United States); Ceriotti, Michele, E-mail: michele.ceriotti@epfl.ch [Laboratory of Computational Science and Modeling, cole Polytechnique Fdrale de Lausanne, 1015 Lausanne (Switzerland)

    2014-09-14T23:59:59.000Z

    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.

  2. Lattice thermal conductivity of UO{sub 2} using ab-initio and classical molecular dynamics

    SciTech Connect (OSTI)

    Kim, Hyoungchul [Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, Seoul 136791 (Korea, Republic of); Kim, Moo Hwan [Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of); Kaviany, Massoud, E-mail: kaviany@umich.edu [Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of)

    2014-03-28T23:59:59.000Z

    We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000?K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature independent and small, while the acoustic component follows the Slack relation and is in good agreement with the limited single-crystal experimental results. Considering the phonon grain-boundary and pore scatterings, the effective lattice thermal conductivity is reduced, and we show it is in general agreement with the sintered-powder experimental results. The charge and photon thermal conductivities are also addressed, and we find small roles for electron, surface polaron, and photon in the defect-free structures and for temperatures below 1500?K.

  3. Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide

    E-Print Network [OSTI]

    Kevin Leung; Craig J. Medforth

    2007-01-23T23:59:59.000Z

    The authors use ab initio molecular dynamics and the density functional theory+U (DFT+U) method to compute the hydration environment of the manganese ion in manganese (II) and manganese (III) porphines (MnP) dispersed in liquid water. These are intended as simple models for more complex water soluble porphyrins, which have important physiological and electrochemical applications. The manganese ion in Mn(II)P exhibits significant out-of-porphine plane displacement and binds strongly to a single H2O molecule in liquid water. The Mn in Mn(III)P is on average coplanar with the porphine plane and forms a stable complex with two H2O molecules. The residence times of these water molecules exceed 15 ps. The DFT+U method correctly predicts that water displaces NO from Mn(III)P-NO, but yields an ambiguous spin state for the MnP(II)-NO complex.

  4. ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation

    E-Print Network [OSTI]

    Faghaninia, Alireza; Lo, Cynthia S

    2015-01-01T23:59:59.000Z

    Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semi-empirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy -- particularly in capturing the correct trends with temperature and carrier concentration. We present here a general transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n-type semiconductors, by explicitly considering all relevant physical phenomena (i.e. elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the ban...

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

    SciTech Connect (OSTI)

    Ching, Wai-Yim

    2013-12-31T23:59:59.000Z

    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.

  6. Ab Initio No Core Shell Model - Recent Results and Further Prospects

    E-Print Network [OSTI]

    James P. Vary; Pieter Maris; Hugh Potter; Mark A. Caprio; Robin Smith; Sven Binder; Angelo Calci; Sebastian Fischer; Joachim Langhammer; Robert Roth; Hasan Metin Aktulga; Esmond Ng; Chao Yang; Dossay Oryspayev; Masha Sosonkina; Erik Saule; mit atalyrek

    2015-07-16T23:59:59.000Z

    There has been significant recent progress in solving the long-standing problems of how nuclear shell structure and collective motion emerge from underlying microscopic inter-nucleon interactions. We review a selection of recent significant results within the ab initio No Core Shell Model (NCSM) closely tied to three major factors enabling this progress: (1) improved nuclear interactions that accurately describe the experimental two-nucleon and three-nucleon interaction data; (2) advances in algorithms to simulate the quantum many-body problem with strong interactions; and (3) continued rapid development of high-performance computers now capable of performing $20 \\times 10^{15}$ floating point operations per second. We also comment on prospects for further developments.

  7. Ab initio Bogoliubov coupled cluster theory for open-shell nuclei

    E-Print Network [OSTI]

    Angelo Signoracci; Thomas Duguet; Gaute Hagen; Gustav Jansen

    2014-12-08T23:59:59.000Z

    Ab initio many-body methods address closed-shell nuclei up to mass A ~ 130 on the basis of realistic two- and three-nucleon interactions. Several routes to address open-shell nuclei are currently under investigation, including ideas which exploit spontaneous symmetry breaking. Singly open-shell nuclei can be efficiently described via the sole breaking of $U(1)$ gauge symmetry associated with particle number conservation, to account for their superfluid character. The present work formulates and applies Bogoliubov coupled cluster (BCC) theory, which consists of representing the exact ground-state wavefunction of the system as the exponential of a quasiparticle excitation cluster operator acting on a Bogoliubov reference state. Equations for the ground-state energy and cluster amplitudes are derived at the singles and doubles level (BCCSD) both algebraically and diagrammatically. The formalism includes three-nucleon forces at the normal-ordered two-body level. The first BCC code is implemented in $m$-scheme, which will eventually permit the treatment of doubly open-shell nuclei. Proof-of-principle calculations in an $N_{\\text{max}}=6$ spherical harmonic oscillator basis are performed for $^{16,18,20}$O, $^{18}$Ne, $^{20}$Mg in the BCCD approximation with a chiral two-nucleon interaction, comparing to results obtained in standard coupled cluster theory when applicable. The breaking of $U(1)$ symmetry is monitored by computing the variance associated with the particle-number operator. The newly developed many-body formalism increases the potential span of ab initio calculations based on single-reference coupled cluster techniques tremendously, i.e. potentially to reach several hundred additional mid-mass nuclei. The new formalism offers a wealth of potential applications and further extensions dedicated to the description of ground and excited states of open-shell nuclei.

  8. Ab initio curved-wave x-ray-absorption fine structure

    SciTech Connect (OSTI)

    Mustre de Leon, J.; Rehr, J.J.; Zabinsky, S.I. (Department of Physics, FM-15, University of Washington, Seattle, Washington (USA)); Albers, R.C. (Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico (USA))

    1991-09-01T23:59:59.000Z

    The most important elements of {ital ab} {ital initio} calculations of x-ray-absorption fine structure (XAFS) are studied. To obtain accurate results without {ital ad} {ital hoc} adjustable parameters, we find it essential to include (i) curved-wave effects, (ii) a complex, energy-dependent self-energy, (iii) an approximate molecular potential, and (iv) a fixed energy reference for the photoelectron wave number. Based on these findings, an automated code has been developed for {ital ab} {ital initio} calculations of single-scattering XAFS, in which curved-wave effects are treated exactly in terms of effective backscattering amplitudes, inelastic losses and self-energy shifts are incorporated with use of a Hedin-Lundqvist self-energy, an automated relativistic overlapping-atom muffin-tin potential is used, and the energy threshold is estimated from electron-gas theory. The efficiency of the code is made possible by analytic expressions for the Hedin-Lundqvist self-energy. This code replaces existing tables of XAFS phases and scattering amplitudes and yields reliable theoretical XAFS standards for arbitrary pairs of atoms throughout the Periodic Table ({ital Z}{le}94). These results are comparable to those from self-consistent calculations and are valid to within about 20 eV of the absorption edge. Comparisons with experiment are presented for Cu, Ge, Pt, Br{sub 2}, and GeCl{sub 4}. The calculated XAFS amplitudes are found to be accurate to within 15%; XAFS phases are accurate to within 0.2 rad; and nearest-neighbor distances are typically accurate to within 0.02 A.

  9. Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

    E-Print Network [OSTI]

    Ceder, Gerbrand

    Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio (>700 Wh/kg) cathode materials for lithium-ion batteries. 1 Introduction The widespread use of lithium-ion monoclinic phase).5 However, the field of lithium-ion batteries is very active, and a large number

  10. Pore structure of soot deposits from several combustion Karl J. Rockne a,b,*, Gary L. Taghon b

    E-Print Network [OSTI]

    Rockne, Karl J.

    (typically when the C/O2 ratio >2) by internal combustion engines, industrial and domestic combustion sourcesPore structure of soot deposits from several combustion sources Karl J. Rockne a,b,*, Gary L. Taghon b , David S. Kosson a,1 a Department of Chemical and Biochemical Engineering, Rutgers, The State

  11. The ABC-Type Ef?ux Pump MacAB Protects Salmonella enterica serovar Typhimurium from Oxidative Stress

    E-Print Network [OSTI]

    Bogomolnaya, Lydia M.; Andrews, Katharine D.; Talamantes, Marissa; Maple, Aimee; Ragoza, Yury; Vazquez-Torres, Andres; Andrews-Polymenis, Helene

    2013-10-29T23:59:59.000Z

    exposure to H2O2 and is critical for survival of Salmonella enterica serovar Typhimurium in the presence of peroxide. Furthermore, we determined that macAB is required for intracellular replication inside J774.A1 murine macrophages but is not required...

  12. Solar wind structure in the outer heliosphere J.D. Richardson a,b,*, Y. Liu a

    E-Print Network [OSTI]

    California at Berkeley, University of

    Solar wind structure in the outer heliosphere J.D. Richardson a,b,*, Y. Liu a , C. Wang b a Kavli Academy of Sciences, P.O. Box 8701, Beijing 100080, China Received 29 November 2006; received in revised form 8 February 2007; accepted 27 March 2007 Abstract A solar wind parcel evolves as it moves outward

  13. The gamma-ray burst monitor for Lobster-ISS L. Amati a,*, F. Frontera a,b

    E-Print Network [OSTI]

    Bogliolo, Alessandro

    The gamma-ray burst monitor for Lobster-ISS L. Amati a,*, F. Frontera a,b , N. Auricchio a , E telescope is flanked by a Gamma Ray Burst Monitor, with the minimum requirement of recognizing true GRBs. Published by Elsevier Ltd. All rights reserved. Keywords: Gamma-rays: bursts; X-rays: transients

  14. Love wave propagation in piezoelectric layered structure with dissipation Jianke Du a,b,*, Kai Xian a

    E-Print Network [OSTI]

    Wang, Ji

    Love wave propagation in piezoelectric layered structure with dissipation Jianke Du a,b,*, Kai Xian characteristics of Love wave propagation in a layered structure, which involves a thin pie- zoelectric layer of wave propagation [2]. Numerous investigations have been undertaken for the analysis of Love waves

  15. Hydrogen-doped cubic diamond and the crystal structure of n-diamond Bin Wen a,b,

    E-Print Network [OSTI]

    Melnik, Roderick

    Hydrogen-doped cubic diamond and the crystal structure of n-diamond Bin Wen a,b, , Roderick Melnik. In particular, hydrogen concen- tration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the hydrogen concentration is less than 19 at

  16. Scaling laws for convection and jet speeds in the giant planets Adam P. Showman a,b,,1

    E-Print Network [OSTI]

    Scaling laws for convection and jet speeds in the giant planets Adam P. Showman a,b,,1 , Yohai in these models, but no previous theories have been advanced to explain these trends. Here, we show using simple arguments that if convective release of potential energy pumps the jets and viscosity damps them, the mean

  17. 1166 IEEE JOURNAL OF SOLID-STATE CIRCUITS, VOL. 32, NO. 8, AUGUST 1997 A Class AB Monolithic Mixer

    E-Print Network [OSTI]

    California at Berkeley, University of

    ) by mixing the RF signal from the low-noise amplifier (LNA) with the local oscillator (LO) signal to select the desired channel. The LNA is used to amplify the RF signal to reduce the noise contribution. In this paper, a class AB downconversion mixer for 900-MHz applications is described. The emphasis is on design

  18. Performance evaluation of source extraction in wireless sensor networks Hong-Bin Chen a,b,*, Chi Kong Tse a

    E-Print Network [OSTI]

    Tse, Chi K. "Michael"

    Performance evaluation of source extraction in wireless sensor networks Hong-Bin Chen a,b,*, Chi wireless sensor networks are evaluated. The sensor observations are assumed to be linear instantaneous: Available online 6 May 2008 Keywords: Wireless sensor network Blind source separation Cluster Performance

  19. Approximate ab initio calculations of electronic structure of amorphous silicon M. Durandurdu, D. A. Drabold, and N. Mousseau

    E-Print Network [OSTI]

    Drabold, David

    Approximate ab initio calculations of electronic structure of amorphous silicon M. Durandurdu, D. A the right electronic picture of a-Si is the limited availability of high quality structural mod- els. Models that structural and dynamical characteristics of such a model are reliable. This is because some

  20. Direct ab initio dynamics studies of proton transfer in hydrogen-bond Robert L. Bell and Thanh N. Truong

    E-Print Network [OSTI]

    Truong, Thanh N.

    theoreti- cal studies, including ab initio electronic structure6-lo and semiclassical dynamical1 information for dynamical calculations. Due to the computational advantage of DFT methods, prospects theory (MP2) or better for some cases. Semiclassical dynamics calculations1'-*3 had focused

  1. A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose)

    E-Print Network [OSTI]

    Krylov, Anna I.

    , the structure that dominates in the gas phase, were calculated using high-level electronic structure methods with electronic structure calculations of vertical and adiabatic ionization energies (VIEs and AIEs). Ab initio molecular dynamics calculations. The experimental threshold 9.4 (0.05) eV for neutral water elimination

  2. Excited electron dynamics in bulk ytterbium: Time-resolved two-photon photoemission and GW+T ab initio calculations

    E-Print Network [OSTI]

    Aeschlimann, Martin

    relaxation dynamics is played by the electronic structure of the system close to the Fermi level. For exampleExcited electron dynamics in bulk ytterbium: Time-resolved two-photon photoemission and GW+T ab November 2007 The excited electron dynamics in ytterbium is investigated by means of the time-resolved two

  3. Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

    E-Print Network [OSTI]

    Bell, Alexis T.

    optimization P-RFO method. Such methods tend to work well if information about the potential energy surfaceDevelopment and application of a hybrid method involving interpolation and ab initio calculations scheme was used to estimate the energy and gradient, thereby reducing the calls to the quantum mechanical

  4. Towards a SOLAP-based public participation GIS Rosemarie McHugh a,b,*, Stephane Roche a

    E-Print Network [OSTI]

    management The concept of a public participation geographic information system (PPGIS) was developed the public in a more systematic way. On the other hand, to respond to these new constraintsTowards a SOLAP-based public participation GIS Rosemarie McHugh a,b,*, Ste´phane Roche a , Yvan Be

  5. By: Leif Karlsson, ESAB AB, Gothenburg. The large and steadily growing family of stainless steels can offer unique combina-

    E-Print Network [OSTI]

    Cambridge, University of

    to devel- op the duplex stainless steels into readily weldable materials. The last two decades have seenBy: Leif Karlsson, ESAB AB, Gothenburg. The large and steadily growing family of stainless steels into an increasing number of applications. This review briefly summarises the history of stainless steel development

  6. The prehistoric and preindustrial deforestation of Europe Jed O. Kaplan a,b,*, Kristen M. Krumhardt a

    E-Print Network [OSTI]

    Zimmermann, Niklaus E.

    The prehistoric and preindustrial deforestation of Europe Jed O. Kaplan a,b,*, Kristen M. Krumhardt deforestation at numerous individual sites, to study the effect that prehistoric and preindustrial deforestation of anthropogenic deforestation in Europe over the past three millennia by 1) digi- tizing and synthesizing

  7. Mitochondrial DNA evolution in the Anaxyrus boreas species group Anna M. Goebel a,b,*, Tom A. Ranker c,1

    E-Print Network [OSTI]

    Olmstead, Richard

    Mitochondrial DNA evolution in the Anaxyrus boreas species group Anna M. Goebel a,b,*, Tom A. Ranker c,1 , Paul Stephen Corn d , Richard G. Olmstead e,2 a University of Colorado Museum of Natural not recognized by taxonomy (Graybeal, 1993; Shaffer et al., 2000; Stephens, 2001; Masta et al., 2002; Smith

  8. Thermodynamics of mixing in MgSiO3Al2O3 perovskite and ilmenite from ab initio calculations

    E-Print Network [OSTI]

    Oganov, Artem R.

    Thermodynamics of mixing in MgSiO3Al2O3 perovskite and ilmenite from ab initio calculations D defect method cluster expansion thermal modeling solid solutions The thermodynamic mixing functions of Mg Carlo runs while the free energies of mixing were calculated with the method of thermodynamic

  9. Time-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO2

    E-Print Network [OSTI]

    with surface hopping in the Kohn-Sham basis. Representing the dye-sensitized semiconductor Gra¨tzel cellTime-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO2 Walter R understanding of these processes is crucial for improving solar cell design and optimizing photovoltaic current

  10. Pathways of atomistic processes on TiN,,001... and ,,111... surfaces during film growth: an ab initio study

    E-Print Network [OSTI]

    Gall, Daniel

    Pathways of atomistic processes on TiN,,001... and ,,111... surfaces during film growth: an ab used to calculate binding and diffusion energies of adatoms, molecules, and small clusters on TiN 001 and TiN 111 surfaces in order to isolate the key atomistic processes which determine texture evolution

  11. Nano/Microfluidics for diagnosis of infectious diseases in developing countries Won Gu Lee a,b,1

    E-Print Network [OSTI]

    Demirci, Utkan

    Nano/Microfluidics for diagnosis of infectious diseases in developing countries Won Gu Lee a,b,1 history: Received 15 June 2009 Accepted 14 September 2009 Available online 30 November 2009 Keywords: Nano/Microfluidics Infectious diseases HIV/AIDS Point-of-care Diagnostics Global health Nano/Microfluidic technologies

  12. 2 Accessibility of pores in coal to methane and carbon dioxide 3 Yuri B. Melnichenko a,b,

    E-Print Network [OSTI]

    1 2 Accessibility of pores in coal to methane and carbon dioxide 3 Yuri B. Melnichenko a,b, , Lilin inorganic and organic solutes (including 56 hydrocarbons) and gaseous species (e.g. carbon dioxide, CO2, the chemical and physical properties of the solid and fluid phases collectively dictate how fluid 35molecules

  13. Quantitative Drug Structure Complex Geometry Relationships in -Lactam Efflux by Bacterial Multidrug Resistance Pump AcrAB-TolC

    E-Print Network [OSTI]

    Ferreira, Mrcia M. C.

    Quantitative Drug Structure Complex Geometry Relationships in -Lactam Efflux by BacterialAB-TolC pump in E. coli. Two main drug efflux mechanism are shown, one starting in the periplasm, and other of 1-20. Most drugs expose positive, amphiphilic or hydrophobic heads (R or R1) toward predominantly

  14. BNL-66243-AB Research by BNL investigators was performed under the auspices of the U.S. Department

    E-Print Network [OSTI]

    by the earth-atmosphere system, thereby exerting a cooling influence on climate, the direct aerosol effectBNL-66243-AB Research by BNL investigators was performed under the auspices of the U.S. Department would also exert a cooling influence, the indirect aerosol effect. Present estimates suggest

  15. Information Im Rahmen der Konzernnormung von BMW ist ab 01.04.2013 ein Praktikum fr die Dauer

    E-Print Network [OSTI]

    Wichmann, Felix

    Information Im Rahmen der Konzernnormung von BMW ist ab 01.04.2013 ein Praktikum fr die Dauer von Standort: BMW Forschungs- und Innovationszentrum, Mnchen, Knorrstr. 147 Vollzeit: 35 h/ Woche Abt./Absender TI-509/ Arnd Frngel Telefon +49-89-382-18375 Fax E-Mail arnd.fruengel@bmw.de Kopie an Datum 15

  16. 11196. Proposed by Mohammad Hossein Mehrabi, Iran University of Science and Technology, Tehran, Iran. Let A and B be real n n matrices. Show that if AB -BA is invertible and A2

    E-Print Network [OSTI]

    Heckman, Christopher Carl

    11196. Proposed by Mohammad Hossein Mehrabi, Iran University of Science and Technology, Tehran, Iran. Let A and B be real n ? n matrices. Show that if AB - BA is invertible and A2 + B2 = 3(AB - BA

  17. 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.

    1980-01-01T23:59:59.000Z

    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).

  18. OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX F

    E-Print Network [OSTI]

    OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX F presentation;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX F 2 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX F 3 #12;OctOber 2011 | ArgOnne n

  19. OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX G

    E-Print Network [OSTI]

    OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX G presentation & Associates, LLC 1 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX G 2 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX G 3 #12;Oct

  20. OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX e

    E-Print Network [OSTI]

    OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX e presentation slides: u.s. Natural Gas markets and perspectives Bill Liss, GTI 1 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report appeNDIX e 2 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop

  1. Ab initio cluster studies of La sub 2 CuO sub 4

    SciTech Connect (OSTI)

    Martin, R.L.

    1991-01-01T23:59:59.000Z

    In this paper we examine the properties of small cluster models of La{sub 2}CuO{sub 4}. In Section 2, the Madelung/Pauli background potential used to imbed the primary cluster and the basis sets used to expand the cluster wavefunction are discussed. Section 3 presents the results of calculations on CuO{sub 6} in which the optical absorption and the photoemission spectrum are examined. The calculation on CuO{sub 6} and our earlier work on larger clusters suggest that a single-band Pariser-Parr-Pople (PPP) model be developed. Therefore, in Section 4 the PPP model and extensions which relax the zero-differential-overlap (ZDO) approximation upon which it is based are reviewed. Calculations on the states of Cu{sub 2}O{sub 7} necessary to parameterize the PPP model are presented in Section 5 and compared with analogous calculations for Cu{sub 2}O{sub 11}. Section 6 discusses the problems associated with the direct ab initio determination of the anti-ferromagnetic exchange interaction, examines the magnitudes of the occupation-dependent hopping and direct exchange interactions which arise when the ZDO approximation is relaxed, and provides estimates of the uncertainties in the parameters due to electron correlation and polarization effects not recoverable with the present basis sets and finite clusters. A comparison of the parameters with those extracted from constrained LDF theory concludes Section 6. Finally, Section 7 summarizes the conclusions of this research.

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

    SciTech Connect (OSTI)

    Martiniano, Hugo F. M. C.; Galamba, Nuno [Grupo de Fsica Matemtica da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal)] [Grupo de Fsica Matemtica da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt [Grupo de Fsica Matemtica da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal) [Grupo de Fsica Matemtica da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Departamento de Qumica e Bioqumica, Faculdade de Cincias, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Instituto de Fsica da Universidade de So Paulo, CP 66318, 05314-970 So Paulo, SP (Brazil)

    2014-04-28T23:59:59.000Z

    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.

  3. Ab-initio approach to effective single-particle energies in doubly closed shell nuclei

    E-Print Network [OSTI]

    T. Duguet; G. Hagen

    2012-04-11T23:59:59.000Z

    The present work discusses, from an ab-initio standpoint, the definition, the meaning, and the usefulness of effective single-particle energies (ESPEs) in doubly closed shell nuclei. We perform coupled-cluster calculations to quantify to what extent selected closed-shell nuclei in the oxygen and calcium isotopic chains can effectively be mapped onto an effective independent-particle picture. To do so, we revisit in detail the notion of ESPEs in the context of strongly correlated many-nucleon systems and illustrate the necessity to extract ESPEs through the diagonalization of the centroid {\\it matrix}, as originally argued by Baranger. For the purpose of illustration, we analyse the impact of correlations on observable one-nucleon separation energies and non-observable ESPEs in selected closed-shell oxygen and calcium isotopes. We then state and illustrate the non-observability of ESPEs. Similarly to spectroscopic factors, ESPEs can indeed be modified by a redefinition of inaccessible quantities while leaving actual observables unchanged. This leads to the absolute necessity to employ consistent structure and reaction models based on the same nuclear Hamiltonian to extract the shell structure in a meaningful fashion from experimental data.

  4. Ab-initio calculation of the photonuclear cross section of $^{10}$B

    E-Print Network [OSTI]

    Kruse, M K G; Johnson, C W

    2015-01-01T23:59:59.000Z

    We present for the first-time the photonuclear cross section of $^{10}$B calculated within the ab-initio No Core Shell Model framework. Realistic two-nucleon (NN) chiral forces up to next-to-next-to-next-order (N3LO), which have been softened by the similarity renormalization group method (SRG) to $\\lambda=2.02$ fm$^{-1}$, were utilized. The electric-dipole response function is calculated using the Lanczos method. The effects of the continuum were accounted for by including neutron escape widths derived from R-matrix theory. The calculated cross section agrees well with experimental data in terms of structure as well as in absolute peak height, $\\sigma_{\\rm max}=4.85~{\\rm mb}$ at photon energy $\\omega=23.61~{\\rm MeV}$, and integrated cross section $85.36\\, {\\rm MeV \\cdotp mb}$. We test the Brink hypothesis by calculating the electric-dipole response for the first five positive-parity states in $^{10}$B and verify that dipole excitations built upon the ground- and excited states have similar characteristics.

  5. Ab initio investigation of the first hydration shell of protonated glycine

    SciTech Connect (OSTI)

    Wei, Zhichao; Chen, Dong, E-mail: dongchen@henu.edu.cn, E-mail: boliu@henu.edu.cn; Zhao, Huiling; Li, Yinli; Zhu, Jichun; Liu, Bo, E-mail: dongchen@henu.edu.cn, E-mail: boliu@henu.edu.cn [Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng (China)] [Institute of Photo-Biophysics, Physics and Electronics Department, Henan University, 475004 Kaifeng (China)

    2014-02-28T23:59:59.000Z

    The first hydration shell of the protonated glycine is built up using Monte Carlo multiple minimum conformational search analysis with the MMFFs force field. The potential energy surfaces of the protonated glycine and its hydration complexes with up to eight water molecules have been scanned and the energy-minimized structures are predicted using the ab initio calculations. First, three favorable structures of protonated glycine were determined, and the micro-hydration processes showed that water can significantly stabilize the unstable conformers, and then their first hydration shells were established. Finally, we found that seven water molecules are required to fully hydrate the first hydration shell for the most stable conformer of protonated glycine. In order to analyse the hydration process, the dominant hydration sites located around the ammonium and carboxyl groups are studied carefully and systemically. The results indicate that, water molecules hydrate the protonated glycine in an alternative dynamic hydration process which is driven by the competition between different hydration sites. The first three water molecules are strongly attached by the ammonium group, while only the fourth water molecule is attached by the carboxyl group in the ultimate first hydration shell of the protonated glycine. In addition, the first hydration shell model has predicted most identical structures and a reasonable accord in hydration energy and vibrational frequencies of the most stable conformer with the conductor-like polarizable continuum model.

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

    E-Print Network [OSTI]

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

    2013-08-12T23:59:59.000Z

    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 scattering using similarity-renormalization-group (SRG) evolved nucleon-nucleon plus three-nucleon 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 the 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. We find remarkably good agreement with measured differential cross sections at various energies, while analyzing powers manifest larger deviations from experiment for certain energies and angles.

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

    SciTech Connect (OSTI)

    Benecha, E. M. [Department of Physics, University of South Africa, P.O Box 392, UNISA 0003, Pretoria (South Africa); Lombardi, E. B. [College of Graduate Studies, University of South Africa, P.O Box 392, UNISA 0003, Pretoria (South Africa)

    2014-02-21T23:59:59.000Z

    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 ?{sub B}) and 33.3 meV (1.0 ?{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 diamonds extreme properties, demonstrate that Cr or Fe dopedp-type diamond may successfully be considered in the search for room temperature spintronic materials.

  8. Integration of ab-initio nuclear calculation with derivative free optimization technique

    SciTech Connect (OSTI)

    Sharda, Anurag

    2008-12-15T23:59:59.000Z

    Optimization techniques are finding their inroads into the field of nuclear physics calculations where the objective functions are very complex and computationally intensive. A vast space of parameters needs searching to obtain a good match between theoretical (computed) and experimental observables, such as energy levels and spectra. Manual calculation defies the scope of such complex calculation and are prone to error at the same time. This body of work attempts to formulate a design and implement it which would integrate the ab initio nuclear physics code MFDn and the VTDIRECT95 code. VTDIRECT95 is a Fortran95 suite of parallel code implementing the derivative-free optimization algorithm DIRECT. Proposed design is implemented for a serial and parallel version of the optimization technique. Experiment with the initial implementation of the design showing good matches for several single-nucleus cases are conducted. Determination and assignment of appropriate number of processors for parallel integration code is implemented to increase the efficiency and resource utilization in the case of multiple nuclei parameter search.

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

    SciTech Connect (OSTI)

    Morgan, Dane [Univ. of Wisconsin, Madison, WI (United States); Yang, Yong Austin [Univ. of Wisconsin, Madison, WI (United States)

    2013-10-28T23:59:59.000Z

    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.

  10. 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)

    2014-10-28T23:59:59.000Z

    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.

  11. High Efficiency S-band Class AB Push-Pull Power Amplifier with Wide Band Harmonic Suppression

    E-Print Network [OSTI]

    Itoh, Tatsuo

    of the battery cell, and reduce the size and weight of the heat sink. In addition, Class AB operation is often. The microstrip line width is 40mil, and its length is 720 mil. Fig. 2 (b) shows the measured input impedance design. The measured PAE is 63.8% at an output power of 28.2dBm. In addition, the measured IP3 is 45 d

  12. Hydrogen Insertion Effects on the Electronic Structure of Equiatomic MgNi Traced by ab initio Calculations.

    E-Print Network [OSTI]

    Paris-Sud XI, Universit de

    1 Hydrogen Insertion Effects on the Electronic Structure of Equiatomic MgNi Traced by ab initio-xxx / Received October 18, 2012. Doi: 10.5560/ ZNB.2012-xxx For equiatomic MgNi which can be hydrogenated up to the composition MgNiH1.6 at an absorption/desorption temperature of 200 C, the effects of hydrogen are approached

  13. Fire patterns in central semiarid Argentina M.A. Fischer a,*, C.M. Di Bella a,b

    E-Print Network [OSTI]

    Nacional de San Luis, Universidad

    Fire patterns in central semiarid Argentina M.A. Fischer a,*, C.M. Di Bella a,b , E.G. Jobbágy b Cabañas S/N, Hurlingham (1686), Buenos Aires, Argentina b Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina c Grupo de Estudios Ambientales e IMASL, Universidad Nacional de San

  14. Hydraulic interwell connectivity in a carbonate reservoir: Johnson JL "AB" (Grayburg) study area, Ector County, West Texas

    E-Print Network [OSTI]

    Silva de Jesu?s, Bernardo Alberto

    1991-01-01T23:59:59.000Z

    HYDRAULIC INTERWELL CONNECTIVITY IN A CARBONATE RESERVOIR: JOHNSON JL "AB" (GRAYBURG) STUDY AREA, ECTOR COUNTY, WEST TEXAS A Thesis by BERNARDO ALBERTO SILVA DE JESLtS Submitted to the Office of Graduate Studies of Texas A&M University... A Thesis by BERNARDO ALBERTO SILVA DE JESIJS Approved as to style and content by: ~H. Wu (Chair of Committee) R. M. Brimhall (Member) R. R. Berg (Member) . Hall (Head of Department) December 1991 ABSTRACT Hydraulic Interwell...

  15. Flexural unfolding of horizons using paleomagnetic vectors M.J. Ramn a,b,*, Emilio L. Pueyo a

    E-Print Network [OSTI]

    Zaragoza, Universidad de

    Flexural unfolding of horizons using paleomagnetic vectors M.J. Ramón a,b,*, Emilio L. Pueyo a , José Luis Briz c,d , Andrés Pocoví b , José Carlos Ciria c a Instituto Geológico y Minero de España (IGME), Unidad de Zaragoza, Zaragoza, Spain b Departamento de Ciencias de la Tierra, University

  16. Ab initio Based Modeling of Radiation Effects in Multi-Component Alloys: Final Scientific/Technical Report

    SciTech Connect (OSTI)

    Dane Morgan

    2010-06-10T23:59:59.000Z

    The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radiation induced segregation (RIS) in Ni-Fe-Cr alloys. The project had the following key accomplishments Development of a large database of ab initio energetics that can be used by many researchers in the future for increased understanding of this system. For example, we have the first calculations showing a dramatic stabilization effect of Cr-Cr interstitial dumbbells in Ni. Prediction of both vacancy and interstitial diffusion constants for Ni-Cr and Ni-Fe for dilute Cr and Fe. This work included generalization of widely used multifrequency models to make use of ab initio derived energetics and thermodynamics. Prediction of qualitative trends of RIS from vacancy and interstitial mechanisms, suggesting the two types of defect fluxes drive Cr RIS in opposite directions. Detailed kinetic Monte Carlo modeling of diffusion by vacancy mechanism in Ni-Cr as a function of Cr concentration. The results demonstrate that Cr content can have a significant effect on RIS. Development of a quantitative RIS transport model, including models for thermodynamic factors and boundary conditions.

  17. Data:D3cc50a9-5d90-447a-b782-2820eda31b95 | Open Energy Information

    Open Energy Info (EERE)

    a-b782-2820eda31b95 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...

  18. Data:B888c279-fe87-45f7-85f5-5cb7ab35d6af | Open Energy Information

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    cb7ab35d6af No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information 2....

  19. Data:35edc341-e99f-4e46-b1f7-7e381c333ab8 | Open Energy Information

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  20. Data:Ed5ea12c-1c91-4ba8-bcea-f95ab26a10a4 | Open Energy Information

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  1. Data:9ed67a3b-6889-48c3-96ff-cd7e6d4438ab | Open Energy Information

    Open Energy Info (EERE)

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  2. Ab initio investigation of high multiplicity RR [sigma superscript + - sigma superscript +] optical transitions in the spectra of CN and isoelectronic species

    E-Print Network [OSTI]

    Kulik, Heather J.

    Based on high-level ab initio calculations, we predict the existence of a strong 4?+4?+ [superscript 4 sigma superscript + - superscript 4 sigma superscript +] optical transition (dav=1.6 D) [(d subscript av = 1.6 D)] ...

  3. Ab initio study of the orientation effects in multiphoton ionization and high-order harmonic generation from the ground and excited electronic states of H2+

    E-Print Network [OSTI]

    Chu, Shih-I; Telnov, Dmitry A.

    2007-10-11T23:59:59.000Z

    We present an ab initio three-dimensional (3D) calculation of multiphoton ionization (MPI) and high-order harmonic generation (HHG) of the hydrogen molecular ions subject to intense linearly polarized laser pulses. The orientation of the molecular...

  4. Agricultural Soil Carbon Sequestration Offset Programs: Strengths, Difficulties, and Suggestions for Their Potential Use in AB 32's Cap and Trade Program

    E-Print Network [OSTI]

    Bernadett, Lauren

    2013-01-01T23:59:59.000Z

    pdf; Section 3: Emissions Trading/Offset Credits A Market1, 2013. 19 Under the Emissions Trading Program , L EGAL Pand-ab-32s- emissions-trading-program/. Additionally,

  5. A deviational Monte Carlo formulation of ab initio phonon transport and its application to the study of kinetic effects in graphene ribbons

    E-Print Network [OSTI]

    Landon, Colin Donald

    2014-01-01T23:59:59.000Z

    We present a deviational Monte Carlo method for solving the Boltzmann equation for phonon transport subject to the linearized ab initio 3-phonon scattering operator. Phonon dispersion relations and transition rates are ...

  6. Axisymmetric Ab Initio Core-Collapse Supernova Simulations of 12--25 Solar Mass Stars

    SciTech Connect (OSTI)

    Bruenn, S. W. [Florida Atlantic University; Mezzacappa, Anthony [ORNL; Hix, William Raphael [ORNL; Lentz, E. J. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Messer, Bronson [ORNL; Lingerfelt, Eric J [ORNL; Blondin, J. M. [North Carolina State University; Endeve, Eirik [ORNL; Marronetti, Pedro [Florida Atlantic University; Yakunin, Konstantin [Florida Atlantic University

    2013-01-01T23:59:59.000Z

    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 & Heger (2007) progenitors of mass 12, 15, 20, and 25 M_sun. All four models exhibit shock revival over ~ 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 solar mass model and the standing accretion shock instability (SASI) appearing first in the 25 solar mass model. Three of the models have developed pronounced prolate morphologies (the 20 solar mass model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3,000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B=10^{51} ergs) for the 12, 15, 20, and 25 solar mass 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 solar mass diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is ~ 0.3 B, which is comparable to observations for lower-mass progenitors.

  7. Ab initio characterization of the conical intersections involved in the photochemistry of phenol

    SciTech Connect (OSTI)

    Vieuxmaire, Olivier P. J.; Domcke, Wolfgang [Department of Chemistry, Technische Universitaet Muenchen, D-85747 Garching (Germany); Lan, Zhenggang [Max-Planck-Institut fuer Kohlenforschung, D-45470 Muelheim an der Ruhr (Germany); Sobolewski, Andrzej L. [Institute of Physics, Polish Academy of Sciences, PL-02668 Warsaw (Poland)

    2008-12-14T23:59:59.000Z

    The nature of the vibronic interactions between the {sup 1}{pi}{pi}* (A{sup '}), the {sup 1}{pi}{sigma}* (A{sup ''}), and the S{sub 0} (A{sup '}) states at the CI{sub {pi}}{sub {pi}}{sub */{pi}}{sub {sigma}}{sub *} and CI{sub {pi}}{sub {sigma}}{sub */{pi}}{sub {pi}} conical intersections has been investigated by accurate ab initio calculations. Potential energy surfaces have been constructed at the complete-active-space self-consistent-field and multireference configuration-interaction (MRCI) levels of theory along each of the ten normal coordinates of A{sup ''} symmetry that potentially can be coupling modes at these conical intersections. The OH torsion was found to be by far the strongest coupling mode in each case. As for benzene, a 'channel three' radiationless decay mechanism associated with a prefulvenic conical intersection, CI{sub pref}, was found to exist in phenol. The reaction path connecting the prefulvenic form of phenol with the minimum-energy structure of the S{sub 1} state was computed at different levels of theory. The barrier to be overcome for the opening of the prefulvenic decay channel is estimated as 6370 cm{sup -1} at the MRCI level, that is, about 2300 cm{sup -1} above the energy of CI{sub {pi}}{sub {pi}}{sub */{pi}}{sub {sigma}}{sub *}. With sufficient excess energy in the S{sub 1} state, the prefulvenic decay mechanism can be in competition with the hydrogen detachment process.

  8. Ab initio study of the kinetics of hydrogen abstraction reactions on toluene and tetralin

    SciTech Connect (OSTI)

    Beste, Ariana [ORNL; Britt, Phillip F [ORNL; Buchanan III, A C [ORNL; Harrison, Robert J [ORNL; Hathorn, Bryan C [ORNL

    2008-01-01T23:59:59.000Z

    Hydrogen abstraction reactions play a key role in many thermal and catalytic processes involved in the production of fuels and chemicals. In this paper, the reaction barriers and rate constants for the hydrogen abstraction reactions on toluene and tetralin by the benzyl radical are calculated by ab initio methods. These reactions are representatives of similar reactions occurring in the thermolysis of lignin model compounds containing the phenethyl phenyl ether (PPE) structural moiety. Thermolysis of PPE occurs by a free radical chain mechanism in which the product selectivity arises from competitive hydrogen abstraction at the benzylic and nonbenzylic methylen sites by chain carrying benzyl and phenoxyl radicals. The title reactions serve to calibrate the theoretical methods to be used in the study of PPE through comparison of the rate constants and the reaction enthalpies with reliable experimental values. In this study, we used two different hybrid density functionals (BHandHLYP, B3LYP) and second-order perturbation theory to obtain equilibrium and transition state geometries. Multiple transition states were found for both reactions. BHandHLYP underestimates and second-order perturbation theory overestimates the reaction barriers; B3LYP energy barriers agree well with experiment. Absolute and relative rate constants were calculated using transition state theory. We found that the relative rate constant using the B3LYP functional agrees within a factor of 2.0 with experiment at the experimental temperature of 333 K, indicating that the B3LYP functional will be successful in predicting relative rate constants for hydrogen abstraction reactions participating in the pyrolysis of PPE.

  9. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    SciTech Connect (OSTI)

    Kubas, Adam; Blumberger, Jochen, E-mail: j.blumberger@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)] [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Hoffmann, Felix [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom) [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lehrstuhl fr Theoretische Chemie, Ruhr-Universitt Bochum, Universittsstr. 150, 44801 Bochum (Germany); Heck, Alexander; Elstner, Marcus [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany)] [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Oberhofer, Harald [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)] [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)

    2014-03-14T23:59:59.000Z

    We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 ?-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants ? (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger ?-conjugated systems relevant to organic semiconductors and DNA.

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

    SciTech Connect (OSTI)

    Kalemos, Apostolos, E-mail: kalemos@chem.uoa.gr [Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens 15771 (Greece); Prosmiti, Rita [Instituto de Fsica Fundamental, Consejo Superior de Investigaciones Cientficas, (IFF-CSIC), Serrano 123, 28006 Madrid (Spain)

    2014-09-14T23:59:59.000Z

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

  11. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    SciTech Connect (OSTI)

    Closser, Kristina D.; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California Berkeley, Berkeley, California 94720 (United States) [Department of Chemistry, University of California Berkeley, Berkeley, California 94720 (United States); Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Gessner, Oliver [Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)] [Ultrafast X-Ray Science Laboratory, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-04-07T23:59:59.000Z

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He{sub 7} were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He {sub 2}{sup *}, and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.

  12. Special Publication No. 6, Subject: Nematoda and Nematode Diseases, Part 1: Supergenera, Genera, Species, and Subspecies: A-B

    E-Print Network [OSTI]

    Doss, Mildred A.; Hanfman, Deborah T.

    1981-01-01T23:59:59.000Z

    Travassos, L. P., 1920 h, 6j Abreviata Travassos, 1920 Baylis, ?. ?., 1939 b,ll+5 as syn. of Physaloptera Rudolphi, I819 Abreviata Travassos, 1920 Baylis, ?. ?.; and Daubney, R., I926 a, 222 as syn. of Physaloptera Rud. Abreviata sp. Aloian, M. T., I..., the staff of the Index-Catalogue, and J. Ralph Lichtenfels is gratefully acknowledged. NEMATODA AND NEMATODE DISEASES AbCbllreviata n. g. Travassos, L. P., 1920 b, 57 tod: Physaloptera abreviata Abreviata Travassos, L. P., 1920 g, 66, 73 Abreviata...

  13. DIRECT IMAGING OF FINE STRUCTURES IN GIANT PLANET-FORMING REGIONS OF THE PROTOPLANETARY DISK AROUND AB AURIGAE

    SciTech Connect (OSTI)

    Hashimoto, J.; Tamura, M.; Fukue, T.; Kokubo, E. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Muto, T. [Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro, Tokyo 152-8551 (Japan); Kudo, T. [Subaru Telescope, 650 North A'ohoku Place, Hilo, HI 96720 (United States); Fukagawa, M. [Department of Earth and Space Science, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka 560-0043 (Japan); Goto, M.; Henning, T. [Max Planck Institute for Astronomy, Heidelberg (Germany); Grady, C. A. [Eureka Scientific and Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Hodapp, K. [Institute for Astronomy, University of Hawaii, 640 North A'ohoku Place, Hilo, HI 96720 (United States); Honda, M. [Department of Information Sciences, Kanagawa University, 2946 Tsuchiya, Hiratsuka, Kanagawa 259-1293 (Japan); Inutsuka, S. [Department of Physics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602 (Japan); Knapp, G.; McElwain, M. W.; Turner, E. L. [Department of Astrophysical Sciences, Princeton University, NJ 08544 (United States); Momose, M.; Okamoto, Y. K. [College of Science, Ibaraki University, 2-1-1 Bunkyo, Mito, Ibaraki 310-8512 (Japan); Ohashi, N.; Takami, M., E-mail: jun.hashimoto@nao.ac.jp, E-mail: motohide.tamura@nao.ac.jp [Institute of Astronomy and Astrophysics, Academia Sinica, P.O. Box 23-141, Taipei 10617, Taiwan (China)

    2011-03-10T23:59:59.000Z

    We report high-resolution 1.6 {mu}m polarized intensity (PI) images of the circumstellar disk around the Herbig Ae star AB Aur at a radial distance of 22 AU (0.''15) up to 554 AU (3.''85), which have been obtained by the high-contrast instrument HiCIAO with the dual-beam polarimetry. We revealed complicated and asymmetrical structures in the inner part ({approx}<140 AU) of the disk while confirming the previously reported outer (r {approx}> 200 AU) spiral structure. We have imaged a double ring structure at {approx}40 and {approx}100 AU and a ring-like gap between the two. We found a significant discrepancy of inclination angles between two rings, which may indicate that the disk of AB Aur is warped. Furthermore, we found seven dips (the typical size is {approx}45 AU or less) within two rings, as well as three prominent PI peaks at {approx}40 AU. The observed structures, including a bumpy double ring, a ring-like gap, and a warped disk in the innermost regions, provide essential information for understanding the formation mechanism of recently detected wide-orbit (r > 20 AU) planets.

  14. Cheap Artificial AB-Mountains, Extraction of Water and Energy from Atmosphere and Change of Regional Climate

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-05-11T23:59:59.000Z

    Author suggests and researches a new revolutionary method for changing the climates of entire countries or portions thereof, obtaining huge amounts of cheap water and energy from the atmosphere. In this paper is presented the idea of cheap artificial inflatable mountains, which may cardinally change the climate of a large region or country. Additional benefits: The potential of tapping large amounts of fresh water and energy. The mountains are inflatable semi-cylindrical constructions from thin film (gas bags) having heights of up to 3 - 5 km. They are located perpendicular to the main wind direction. Encountering these artificial mountains, humid air (wind) rises to crest altitude, is cooled and produces rain (or rain clouds). Many natural mountains are sources of rivers, and other forms of water and power production - and artificial mountains may provide these services for entire nations in the future. The film of these gasbags is supported at altitude by small additional atmospheric overpressure and may be connected to the ground by thin cables. The author has shown (in previous works about the AB-Dome) that this closed AB-Dome allows full control of the weather inside the Dome (the day is always fine, the rain is only at night, no strong winds) and influence to given region. This is a realistic and cheap method of economical irrigation, getting energy and virtual weather control on Earth at the current time.

  15. alaskan native family: Topics by E-print Network

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

    deduplication and compression with the cloud to reduce the storage footprint as well as CapEx and OpEx costs Chaudhuri, Surajit First Page Previous Page 1 2 3 4 5 6 7 8 9 10 11 12...

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    Methanogenic sludge High temperature Dagang oil field (Ekofisk oil field Mesophilic digested sludge Kamchatka hotoil field (DQ647105) FJ469331 Uncultured bacterium Bacteroidetes Anaerobic sludge

  17. alaskan boreal forests: Topics by E-print Network

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

    Pulido (*) Forest Research Group, School of Forestry, University of Extremadura, Avenida Virgen del Puerto 2, Plasencia E-10600, Spain e-mail: nando@unex.es J. J Paris-Sud XI,...

  18. alaskan boreal forest: Topics by E-print Network

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

    Pulido (*) Forest Research Group, School of Forestry, University of Extremadura, Avenida Virgen del Puerto 2, Plasencia E-10600, Spain e-mail: nando@unex.es J. J Paris-Sud XI,...

  19. alaskan towns final: Topics by E-print Network

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

    Peer Review Report Engineering Websites Summary: ) for Pine Creek Lake, McCurtain County, Oklahoma Prepared by Battelle Memorial Institute Prepared Contract No....

  20. alaskan marine populations: Topics by E-print Network

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

    OIL University (OSU) at Corvallis to contin ue research on the effects of oil spills on fish, shellfish, marine 2 Recovery Trends in Marine Mammal Populations Anna M. Magera1...

  1. alaskan pollock fishery: Topics by E-print Network

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

    Ecology Websites Summary: from Japan, the U.S.S.R., Canada, and South Korea annually fish in international waters off Alaska with South Korea. Continued expansion of its...

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    Corrosion of metallic oilfield pipelines by microorganismsbiodegradation processes in the oilfield environment can beand is typical of ANS oilfields that collectively have

  3. Underwater ambient noise in the Alaskan Arctic from 20062009

    E-Print Network [OSTI]

    Frandsen, Jannette B.

    , a proxy for multiyear ice. Perennial pack ice is diminishing while thin seasonal pack ice is more The Arctic Ocean has experienced diminished ice cover as record lows have been measured for sea ice thickness prevalent. These changes in sea ice affect the acoustic field as well as the sources of sound, both natural

  4. alaskan offshore silts: Topics by E-print Network

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

    Caledonia Louis Geli Paris-Sud XI, Universit de 363 OFF-SHORE WIND AND GRID-CONNECTED PV: HIGH PENETRATION PEAK SHAVING FOR NEW YORK CITY Renewable Energy Websites Summary:...

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    Springs Thermophilic microbial fuel cell Horse manure "Natronoanaerobium sp. microbial fuel cell clone SHBZ503 (Clostridia" Tropical tree Microbial fuel cell Horse manure ?

  6. alaskan oil development: Topics by E-print Network

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

    ruminal and duodenal cannulae and their diet was either supplemented or not with 300 mL fish oil Paris-Sud XI, Universit de 364 HEATING OF OIL WELL BY HOT WATER CIRCULATION...

  7. Radioluminescent lighting for Alaskan runway lighting and marking

    SciTech Connect (OSTI)

    Jensen, G.A.; Leonard, L.E.

    1985-03-01T23:59:59.000Z

    Alaska and other far northern areas have special logistical, environmental, and economic problems that make radioluminescent (RL) lighting applications, especially in the area of airport lighting, an attractive alternative to electrical systems and flare pots. Tests and demonstrations of prototype systems conducted in Alaska over the past two years have proved the basic technological worth of RL airport lighting systems for civilian and military use. If regulatory issues and other factors identified during these tests can be favorably resolved and if the system and its components can be refined through production engineering, attractive applications for RL airfield lighting systems in Alaska and other remote locations could result.

  8. alaskan beaufort sea: Topics by E-print Network

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

    response Geosciences Websites Summary: wind field Mountain et al., 1976; Aagaard and Roach, 1990. This led Mountain et al. 1976 to suggest the Beaufort slope, Aagaard and...

  9. alaskan north slope: Topics by E-print Network

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

    response Geosciences Websites Summary: wind field Mountain et al., 1976; Aagaard and Roach, 1990. This led Mountain et al. 1976 to suggest the Beaufort slope, Aagaard and...

  10. Rebate Program Helping Alaskan Homeowners | Department of Energy

    Office of Environmental Management (EM)

    to prevent heat from escaping, more insulation and the purchase of a more-efficient water heater. Now Jordan's family can enjoy a warmer house for a lower cost. "We have more...

  11. alaskan coastal villages: Topics by E-print Network

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

    The Tipam sandstone has a complex provenance comprising of high grade metamorphic source as well as igneous and sedimentary sources. Further, it can be suggested that the high...

  12. alaskan beetle upis: Topics by E-print Network

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

    1996). The rich biodiversity of the Peruvian Amazon makes it a priority area logging, oil and gas developments) make it important to document the area's biodiversity (Laurance...

  13. alaskan gas hydrate: Topics by E-print Network

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

    I. Introduction Cementpaste,the binding phaseof concrete Bentz, Dale P. 224 NISTIR 7232 CEMHYD3D: A Three-Dimensional Cement Hydration Engineering Websites Summary: NISTIR...

  14. alaskan yukon river: Topics by E-print Network

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

    of the Yukon remained ice-free and was part of Beringia, the largest refugial area in G. G. E. Scudder 22 Source water controls on the character and origin of dissolved organic...

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

    E-Print Network [OSTI]

    Duncan, Kathleen E.

    2010-01-01T23:59:59.000Z

    due to corrosion are expensive problems in the oil industrycorrosion. The similarity of core taxa in these samples and those from other thermophilic oil

  16. alaskan tussock tundra: Topics by E-print Network

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

    ecosystems are changing and species are being lost due to anthropogenic impacts including global warming and increasing nitrogen (N) deposition. We removed dominant species,...

  17. Alaskan Natural Gas Pipeline Developments (released in AEO2007)

    Reports and Publications (EIA)

    2007-01-01T23:59:59.000Z

    The Annual Energy Outlook 2007 reference case projects that an Alaska natural gas pipeline will go into operation in 2018, based on the Energy Information Administration's current understanding of the projects time line and economics. There is continuing debate, however, about the physical configuration and the ownership of the pipeline. In addition, the issue of Alaskas oil and natural gas production taxes has been raised, in the context of a current market environment characterized by rising construction costs and falling natural gas prices. If rates of return on investment by producers are reduced to unacceptable levels, or if the project faces significant delays, other sources of natural gas, such as unconventional natural gas production and liquefied natural gas imports, could fulfill the demand that otherwise would be served by an Alaska pipeline.

  18. alaskan continental shelf: Topics by E-print Network

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

    metals must shelves; Resuspended sediments; Trace metals; Cadmium; Molybdenum; Uranium ARTICLE IN PRESS www Emerson, Steven R. 58 Food supply mechanisms for cold-water...

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742Energy ChinaofSchaefer To:Department of

  20. Photo of the Week: Identifying and Protecting Alaskan Fishery Habitats |

    Office of Environmental Management (EM)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742 33 111 1,613 122Commercial602 1,39732onMakeEducationRemediationDepartment of Energy Identifying

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

    Office of Environmental Management (EM)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742 33Frequently AskedEnergyIssues DOE's NuclearSpurring SolarSystem, New StudyDepartment of

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

    Energy Savers [EERE]

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Site EnvironmentalEnergySafelyVirtual Toolkit SpringImpactsHeat Pump atDepartment of

  3. Photo of the Week: Identifying and Protecting Alaskan Fishery Habitats |

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onYouTube YouTube Note: Since the.pdfBreaking ofOilNEWResponse(Expired)of Energy Photo Gallery:Boosting

  4. Wind Farm Brings Clean, Affordable Energy to Alaskan Cooperative |

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your DensityEnergy U.S.-China Electric VehicleCenters | Department ofofto PurchaseApril

  5. Alaskan Cooperative Wins Wind Award | Department of Energy

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onYouTube YouTube Note: Since the YouTube platform is alwaysISOSource Heat Pump Basics Air-SourceAlaska STARTAlaskan

  6. Exhaust Heat Recovery for Rural Alaskan Diesel Generators | Department of

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your Density Isn't Your Destiny:RevisedAdvisoryStandardGenerationEducational OpportunitiesEngineRecovery:Energy

  7. The Advancing Date of Spring Snowmelt in the Alaskan Artic

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level:Energy: Grid Integration Redefining What'sis Taking Over Our InstagramStructureProposedPAGESafetyTed DonatARM Program Data Quality Office

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels DataDepartment of Energy Your Density Isn't YourTransport(Fact Sheet), GeothermalGridHYDROGEND D e e p pofHon. DanielHoteliers Strike Gold

  9. Strategic Planning Opens Doors for Isolated Alaskan Village | Department of

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742EnergyOn April 23, 2014,Zaleski -Blueprint | Department ofofCyber AwarenessFocus4 Volume

  10. 36702 Federal Register / Vol. 61, No. 135 / Friday, July 12, 1996 / Proposed Rules TABLE 2.--PERCENTAGE OF LIGHT TRUCKS SOLD IN THE U.S., EQUIPPED WITH ABS 1--Continued

    E-Print Network [OSTI]

    on this information, NHTSA continues to believe that a significant majority of the light vehicle fleet vehicles will benefit from the stability and control characteristics obtained by equipping such vehicles with ABS. Accordingly, the agency's decision not to require light vehicles to be equipped with ABS is based

  11. Siemens und Axsionics sichern Online-Banking mit Internetpass ab ... http://www.computerwoche.de/_misc/article/articleprintpopup/index... 1 of 2 01/25/08 12:16

    E-Print Network [OSTI]

    Borchert, Bernd

    Siemens und Axsionics sichern Online-Banking mit Internetpass ab ... http://www.computerwoche.de/_misc/article/articleprintpopup/index... 1 of 2 01/25/08 12:16 Datum: URL: Siemens und Axsionics sichern Online-Banking mit Internetpass ab-Erkennung will Siemens IT Solutions and Services einen neuen Online-Banking-Standard in Deutschland einfhren. Mit dem

  12. 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)

    2014-05-19T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Erba, A., E-mail: alessandro.erba@unito.it; Mahmoud, A.; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universit di Torino, via Giuria 5, IT-10125 Torino (Italy)] [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universit di Torino, via Giuria 5, IT-10125 Torino (Italy); Belmonte, D. [DISTAV, Universit di Genova, Corso Europa 26, 16132 Genoa (Italy)] [DISTAV, Universit di Genova, Corso Europa 26, 16132 Genoa (Italy)

    2014-03-28T23:59:59.000Z

    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.

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

    SciTech Connect (OSTI)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Universit di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Universit di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autnoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14T23:59:59.000Z

    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.

  15. Ab initio density functional theory study of uranium solubility in Gd2Zr2O7 pyrochlore

    E-Print Network [OSTI]

    Chen, Qing-yun; Meng, Chuan-min; Liao, Chang-zhong; Wang, Lie-lin; Xie, Hua; Lv, Hui-yi; Wu, Tao; Ji, Shi-yin; Huang, Yu-zhu

    2015-01-01T23:59:59.000Z

    In this study, an ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr2-yUy)O7 and (Gd2-yUy)Zr2O7 are generally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in ordered Gd2Zr2O7 due to the lower total energy of (Gd2-yZry)(Zr2-yUy)O7. The theoretical findings present a reasonable explanation of recent experiment results.

  16. Ozone uptake by citrus trees exposed to a range of ozone concentrations Silvano Fares a,b,*, Jeong-Hoo Park a

    E-Print Network [OSTI]

    Goldstein, Allen

    Ozone uptake by citrus trees exposed to a range of ozone concentrations Silvano Fares a,b,*, Jeong Received in revised form 26 May 2010 Accepted 2 June 2010 Keywords: Ozone fluxes Citrus Tropospheric ozone climates. In the summer, orchards in California experience high levels of tropospheric ozone, formed

  17. Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1,2 and David Tomnek1

    E-Print Network [OSTI]

    Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1 hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures

  18. Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Chemical Engineering Department, University of California, Los Angeles, California 90095-1592

    E-Print Network [OSTI]

    Li, Lian

    Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Q. Fu Chemical Engineering Engineering Department, University of California, Los Angeles, California 90095-1592 Received 11 November 1999 Hydrogen adsorption on the 2 4 and 4 2 reconstructions of gallium arsenide 001 has been studied by internal

  19. Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation

    E-Print Network [OSTI]

    Militzer, Burkhard

    energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model initio simulations, giant planets, extrasolar planets 1. Introduction The semi-analytical model by Saumon planet. In 2008, two groups constructed Jupiter interior models from DFT- MD simulations (Militzer et al

  20. EXAFS study of Nd(III) uptake by amorphous calcium silicate hydrates (CSH) P. Mandaliev a,b,*, R. Dhn a

    E-Print Network [OSTI]

    Wehrli, Bernhard

    EXAFS study of Nd(III) uptake by amorphous calcium silicate hydrates (C­S­H) P. Mandaliev a,b,*, R Accepted 3 June 2009 Available online 7 June 2009 Keywords: Amorphous calcium silicate hydrate (C Binding mechanisms Molecular level a b s t r a c t Calcium silicate hydrate (C­S­H) phases control

  1. A scheme for fast exploratory simulation of azimuthal asymmetries in Drell-Yan experiments at intermediate energies. The DY_AB Monte Carlo event generator

    E-Print Network [OSTI]

    Andrea Bianconi

    2008-06-05T23:59:59.000Z

    In this note I report and discuss the physical scheme and the main approximations used by the event generator code DY\\_AB. This Monte Carlo code is aimed at preliminary simulation, during the stage of apparatus planning, of Drell-Yan events characterized by azimuthal asymmetries, in experiments with moderate center of mass energy $\\sqrt{s}$ $<<$ 100 GeV.

  2. 1/f Noise in dye-sensitized solar cells and NIR photon detectors P.V.V. Jayaweera a,b

    E-Print Network [OSTI]

    Matsik, Steven G.

    1/f Noise in dye-sensitized solar cells and NIR photon detectors P.V.V. Jayaweera a,b , P reserved. 1. Introduction Dye-sensitized solar cells (DSSCs) based on nanocrys- talline high bandgap oxide. Thus in addition to sensitization, the dye adsorbed on the nanocrystallites plays a key role

  3. Data:Ecfaa9b9-2545-4ab7-94c4-8b723e696421 | Open Energy Information

    Open Energy Info (EERE)

    Ecfaa9b9-2545-4ab7-94c4-8b723e696421 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading......

  4. Data:Bce2f4c5-a03a-4631-8a13-bf8a9d9ba7ab | Open Energy Information

    Open Energy Info (EERE)

    Bce2f4c5-a03a-4631-8a13-bf8a9d9ba7ab No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading......

  5. Magnetic state and exchange interaction in GdScGe: Ab initio study X. B. Liu, Z. Altounian, Xianghua Han, Narayan Poudyal, and J. Ping Liu

    E-Print Network [OSTI]

    Liu, J. Ping

    . INTRODUCTION Room temperature magnetic refrigeration, based on magnetocaloric effect (MCE), has attracted muchMagnetic state and exchange interaction in GdScGe: Ab initio study X. B. Liu, Z. Altounian magnetic semiconductor multilayers J. Appl. Phys. 113, 054302 (2013) What does a first-order reversal curve

  6. Ab-initio First Principle Modeling of Structural and Magnetic Phase Transformations in Co-Ni-Al Based Shape Memory Alloys

    E-Print Network [OSTI]

    Thawabi, Hassan S

    2013-04-16T23:59:59.000Z

    be considered in conjunction to the e/a ratio if the composition profile of the Ms is to be determined. Both Monte-Carlo and Ab-initio simulations were implemented to obtain the magnetic Heisenbergs exchange coupling parameters (J m) and model the magnetic...

  7. The El Mayah molasse basin in the Eastern Desert of Egypt A. Shalaby a,b,*, K. Stuwe a,*, H. Fritz a

    E-Print Network [OSTI]

    Fritz, Harald

    The El Mayah molasse basin in the Eastern Desert of Egypt A. Shalaby a,b,*, K. Stuwe a,*, H. Fritz, Austria b Department of Geology, Mansoura University, Mansoura, Egypt Received 8 September 2004; received of kilometres of the East- ern Desert of Egypt. Its sedimentary record shows that deposition occurred in two

  8. Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) r-Aluminum Oxide Surface

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) r-Aluminum to hydroxylation of the aluminum terminated surface, the two water process was found to be the most exothermic, occurring within 10-2 s. I. Introduction As one of the most important ceramic materials, R-aluminum oxide

  9. Ab initio investigation of the exchange interactions in Bi$_2$Fe$_4$O$_9$: The Cairo pentagonal lattice compound

    E-Print Network [OSTI]

    Z. V. Pchelkina; S. V. Streltsov

    2013-08-05T23:59:59.000Z

    We present the \\emph{ab initio} calculation of the electronic structure and magnetic properties of Bi$_2$Fe$_4$O$_9$. This compound crystallizes in the orthorhombic crystal structure with the Fe$^{3+}$ ions forming the Cairo pentagonal lattice implying strong geometric frustration. The neutron diffraction measurements reveal nearly orthogonal magnetic configuration, which at first sight is rather unexpected since it does not minimize the total energy of the pair of magnetic ions coupled by the Heisenberg exchange interaction. Here we calculate the electronic structure and exchange integrals of Bi2Fe4O9 within the LSDA+U method. We obtain three different in-plane (J3=36 K, J4=73 K, J5=23 K) and two interplane (J1=10 K, J2=12 K) exchange parameters. The derived set of exchange integrals shows that the realistic description of Bi2Fe4O9 needs a more complicated model than the ideal Cairo pentagonal lattice with only two exchange parameters in the plane. However, if one takes into account only two largest exchange integrals, then according to the ratio x\\equiv J3/J4=0.49<\\sqrt{2} (a critical parameter for the ideal Cairo pentagonal lattice, see. Ref.~1) the ground state should be the orthogonal magnetic configuration in agreement with experiment. The microscopic origin of different exchange interactions is also discussed.

  10. Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2

    E-Print Network [OSTI]

    Pablo Echenique; J. L. Alonso; Ivan Calvo

    2006-12-04T23:59:59.000Z

    A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differences between approximations of the same potential energy, the definition of a set of Systematic and Approximately Separable and Modular Internal Coordinates (SASMIC), much convenient for the simulation of general branched molecules, and the imposition of constraints on the most rapidly oscillating degrees of freedom. All these tools are used to study the effects of constraints in the Conformational Equilibrium Distribution (CED) of the model dipeptide HCO-L-Ala-NH2. We use ab initio Quantum Mechanics calculations including electron correlation at the MP2 level to describe the system, and we measure the conformational dependence of the correcting terms to the naive CED based in the Potential Energy Surface (PES) without any simplifying assumption. These terms are related to mass-metric tensors determinants and also occur in the Fixman's compensating potential. We show that some of the corrections are non-negligible if one is interested in the whole Ramachandran space. On the other hand, if only the energetically lower region, containing the principal secondary structure elements, is assumed to be relevant, then, all correcting terms may be neglected up to peptides of considerable length. This is the first time, as far as we know, that the analysis of the conformational dependence of these correcting terms is performed in a relevant biomolecule with a realistic potential energy function.

  11. Efficient calculation of chiral three-nucleon forces up to N3LO for ab initio studies

    E-Print Network [OSTI]

    K. Hebeler; H. Krebs; E. Epelbaum; J. Golak; R. Skibinski

    2015-02-10T23:59:59.000Z

    We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon scattering processes, nuclei and nuclear matter based on higher-order chiral 3N forces. We use the new framework to calculate matrix elements of chiral three-nucleon forces at N2LO and N3LO in large basis spaces and carry out benchmark calculations for neutron matter and symmetric nuclear matter. We also study the size of the individual three-nucleon force contributions for $^3$H. For nonlocal regulators, we find that the sub-leading terms, which have been neglected in most calculations so far, provide important contributions. All matrix elements are calculated and stored in a user-friendly way, such that values of low-energy constants as well as the form of regulator functions can be chosen freely.

  12. Efficient calculation of chiral three-nucleon forces up to N3LO for ab initio studies

    E-Print Network [OSTI]

    Hebeler, K; Epelbaum, E; Golak, J; Skibinski, R

    2015-01-01T23:59:59.000Z

    We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon scattering processes, nuclei and nuclear matter based on higher-order chiral 3N forces. We use the new framework to calculate matrix elements of chiral three-nucleon forces at N2LO and N3LO in large basis spaces and carry out benchmark calculations for neutron matter and symmetric nuclear matter. We also study the size of the individual three-nucleon force contributions for $^3$H. For nonlocal regulators, we find that the sub-leading terms, which have been neglected in most calculations so far, provide important contributions. All matrix elements are calculated and stored in a user-friendly way, such that values of low-energy constants as well as the form of regulator functions can be chosen freely.

  13. Flexible nuclear screening approximation to the two-electron spinorbit coupling based on ab initio parameterization

    SciTech Connect (OSTI)

    Chalupsk, Jakub, E-mail: jakub@ims.ac.jp; Yanai, Takeshi [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)] [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)

    2013-11-28T23:59:59.000Z

    The derivation, implementation, and validation of a new approximation to the two-electron spinorbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spinorbit, is based on the effective one-electron spinorbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their exact values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

  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

    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. Synthesis and characterization of high power LiFePO4/C nano-plate thin films Nan Zhou a,b

    E-Print Network [OSTI]

    Cao, Guozhong

    Synthesis and characterization of high power LiFePO4/C nano-plate thin films Nan Zhou a,b , Yanyi battery Solvothermal growth Nano-carbon coating a b s t r a c t Tunable LiFePO4/C thin films demonstrating.V. All rights reserved. 1. Introduction Thin film lithium ion batteries have been developed over recent

  16. DISCOVERY OF A VERY LOW MASS TRIPLE WITH LATE-M AND T DWARF COMPONENTS: LP 704-48/SDSS J0006-0852AB

    SciTech Connect (OSTI)

    Burgasser, Adam J.; Luk, Christopher; Bardalez Gagliuffi, Daniella; Nicholls, Christine P. [Center for Astrophysics and Space Science, University of California San Diego, La Jolla, CA 92093 (United States); Dhital, Saurav [Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235 (United States); Prato, L. [Lowell Observatory, Flagstaff, AZ 86001 (United States); West, Andrew A. [Department of Astronomy, Boston University, 725 Commonwealth Avenue Boston, MA 02215 (United States); Lepine, Sebastien, E-mail: aburgasser@ucsd.edu [Department of Astrophysics, Division of Physical Sciences, American Museum of Natural History, Central Park West at 79th Street, New York, NY 10024 (United States)

    2012-10-01T23:59:59.000Z

    We report the identification of the M9 dwarf SDSS J000649.16-085246.3 as a spectral binary and radial velocity (RV) variable with components straddling the hydrogen-burning mass limit. Low-resolution near-infrared spectroscopy reveals spectral features indicative of a T dwarf companion, and spectral template fitting yields component types of M8.5 {+-} 0.5 and T5 {+-} 1. High-resolution near-infrared spectroscopy with Keck/NIRSPEC reveals pronounced RV variations with a semi-amplitude of 8.2 {+-} 0.4 km s{sup -1}. From these we determine an orbital period of 147.6 {+-} 1.5 days and eccentricity of 0.10 {+-} 0.07, making SDSS J0006-0852AB the third tightest very low mass binary known. This system is also found to have a common proper motion companion, the inactive M7 dwarf LP 704-48, at a projected separation of 820 {+-} 120 AU. The lack of H{alpha} emission in both M dwarf components indicates that this system is relatively old, as confirmed by evolutionary model analysis of the tight binary. LP 704-48/SDSS J0006-0852AB is the lowest-mass confirmed triple identified to date, and one of only seven candidate and confirmed triples with total masses below 0.3 M{sub Sun} currently known. We show that current star and brown dwarf formation models cannot produce triple systems like LP 704-48/SDSS J0006-0852AB, and we rule out Kozai-Lidov perturbations and tidal circularization as a viable mechanism to shrink the inner orbit. The similarities between this system and the recently uncovered low-mass eclipsing triples NLTT 41135AB/41136 and LHS 6343ABC suggest that substellar tertiaries may be common in wide M dwarf pairs.

  17. Efficient "on-the-fly" calculation of Raman spectra from \\textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

    E-Print Network [OSTI]

    Partovi-Azar, Pouya

    2015-01-01T23:59:59.000Z

    We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of \\textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.

  18. Photometric study of southern SU UMa-type dwarf novae and candidates -- III: NSV 10934, MM Sco, AB Nor, CAL 86

    E-Print Network [OSTI]

    T. Kato; P. Nelson; C. Stockdale; B. Monard; T. Richards; R. Stubbings; H. Yamaoka; B. Heathcote; R. Santallo

    2003-10-01T23:59:59.000Z

    We photometrically observed four southern dwarf novae in outburst (NSV 10934, MM Sco, AB Nor and CAL 86). NSV 10934 was confirmed to be an SU UMa-type dwarf nova with a mean superhump period of 0.07478(1) d. This star also showed transient appearance of quasi-periodic oscillations (QPOs) during the final growing stage of the superhumps. Combined with the recent theoretical interpretation and with the rather unusual rapid terminal fading of normal outbursts, NSV 10934 may be a candidate intermediate polar showing SU UMa-type properties. The mean superhump periods of MM Sco and AB Nor were determined to be 0.06136(4) d and 0.08438(2) d, respectively. We suggest that AB Nor belongs to a rather rare class of long-period SU UMa-type dwarf novae with low mass-transfer rates. We also observed an outburst of the suspected SU UMa-type dwarf nova CAL 86. We identified this outburst as a normal outburst and determined the mean decline rate of 1.1 mag/d.

  19. Very-high-order harmonic generation from Ar atoms and Ar+ ions in superintense pulsed laser fields: An ab initio self-interaction-free time-dependent density-functional approach

    E-Print Network [OSTI]

    Carrera, Juan J.; Chu, Shih-I; Tong, Xiao-Min

    2005-06-21T23:59:59.000Z

    We present an ab initio nonpertubative investigation of the mechanisms responsible for the production of very-high-order harmonic generation (HHG) from Ar atoms and Ar+ ions by means of the self-interaction-free time-dependent density...

  20. Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMnO[subscript 3] versus SrTiO[subscript 3] and LaAlO[subscript 3

    E-Print Network [OSTI]

    Lee, Yueh-Lin

    In this paper, we perform a comparative study based on ab initio modeling for perovskite ABO[subscript 3] (001) surfaces and surface defect energetics in order to understand the influence of polarity and redox active Mn ...

  1. Ab inifio theoretical predictions of Cz8, C28H4, Cz8F4, (Ti@C&14, and M @Cs8 (M = Mg, Al, Si, S, Ca, SC, Ti, Ge, Zr, and Sn)

    E-Print Network [OSTI]

    Guo, Ting

    Institute and Departments of Chemistry and Physics, Rice University, Houston, Texas 77251-1892 (Received 2 to the conclusion that uranium is trapped inside C28 *I9 Ab initio SCF calculations predicted that the C,, cluster

  2. Mayne, P.W., Coop, M.R., Springman, S., Huang, A-B., and Zornberg, J. (2009). State-of-the-Art Paper (SOA-1): GeoMaterial Behavior and Testing. Proc. 17th Intl. Conf. Soil Mechanics & Geotechnical

    E-Print Network [OSTI]

    Mayne, Paul W.

    Mayne, P.W., Coop, M.R., Springman, S., Huang, A-B., and Zornberg, J. (2009). State-of-the-Art Paper (SOA-1): GeoMaterial Behavior and Testing. Proc. 17th Intl. Conf. Soil Mechanics & Geotechnical

  3. MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) 1. III-V compound semiconductor GaAs has two families of cleavage planes (110) and

    E-Print Network [OSTI]

    Wang, Deli

    MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) ECE230A: 1. III-V compound of GaAs crystal. 1 #12;MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) ECE 230B: Assume silicon, room temperature, complete ionization. 1. For an abrupt n+-p diode in Si, the n+ doping is 1020

  4. The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

    E-Print Network [OSTI]

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

    2014-05-20T23:59:59.000Z

    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 vdW/dispersion interactions, via a fully self-consistent density-dependent dispersion correction, and approximate nuclear quantum effects (aNQE), 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, vdW, and aNQE as resulting from a large-scale AIMD simulation of (H$_2$O)$_{128}$ at the PBE0+vdW level of theory, significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, $S_{\\rm OO}(Q)$, and corresponding oxygen-oxygen radial distribution function, $g_{\\rm OO}(r)$, that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment as 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 the PBE0 hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions.

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

    SciTech Connect (OSTI)

    Bruenn, Stephen W.; Yakunin, Konstantin N. [Department of Physics, Florida Atlantic University, 777 Glades Road, Boca Raton, FL 33431-0991 (United States); Mezzacappa, Anthony; Hix, W. Raphael; Lingerfelt, Eric J. [Physics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6354 (United States); Lentz, Eric J. [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996-1200 (United States); Messer, O. E. Bronson [National Center for Computational Sciences, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Blondin, John M. [Department of Physics, North Carolina State University, Raleigh, NC 27695-8202 (United States); Endeve, Eirik [Computer Science and Mathematics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Marronetti, Pedro, E-mail: bruenn@fau.edu [Physics Division, National Science Foundation, Arlington, VA 22207 (United States)

    2013-04-10T23:59:59.000Z

    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.

  6. SYPRO Ruby Protein Gel Stain Advanced staining technology for 2-D gels and proteomics

    E-Print Network [OSTI]

    Lebendiker, Mario

    of hazardous organic waste generated is greatly reduced compared to silver staining, minimizing the hassles protocol results in very consistent gel-to-gel results; same-spot inten- sity comparisons between identical associ- ated with waste disposal. Technical Information TC0161-2 SYPRO is a registered trademark

  7. Thermal and Chemical Identification of Materials Prior to Combustion Ruby N. Ghosh

    E-Print Network [OSTI]

    Ghosh, Ruby N.

    on the gases produced by combustion: CO, CO2 and total hydrocarbons; as well as oxygen, an essential reactant is chemically inert, even at very high temperatures. Figure 1. Schematic of time-resolved materials properties of specific materials under well controlled heating conditions. Our goal is to develop a library

  8. On Permutation Operations in Cipher Design Ruby B. Lee, Z. J. Shi and Y. L. Yin

    E-Print Network [OSTI]

    Shi, Zhijie Jerry

    way that might also be used ben- eficially in the design of cryptographic algorithms? Alter- natively operations to lead to new designs offering higher performance and reduced energy consumption; something which

  9. Ab initio RNA folding

    E-Print Network [OSTI]

    Tristan Cragnolini; Philippe Derreumaux; Samuela Pasquali

    2014-12-30T23:59:59.000Z

    RNA molecules are essential cellular machines performing a wide variety of functions for which a specific three-dimensional structure is required. Over the last several years, experimental determination of RNA structures through X-ray crystallography and NMR seems to have reached a plateau in the number of structures resolved each year, but as more and more RNA sequences are being discovered, need for structure prediction tools to complement experimental data is strong. Theoretical approaches to RNA folding have been developed since the late nineties when the first algorithms for secondary structure prediction appeared. Over the last 10 years a number of prediction methods for 3D structures have been developed, first based on bioinformatics and data-mining, and more recently based on a coarse-grained physical representation of the systems. In this review we are going to present the challenges of RNA structure prediction and the main ideas behind bioinformatic approaches and physics-based approaches. We will focus on the description of the more recent physics-based phenomenological models and on how they are built to include the specificity of the interactions of RNA bases, whose role is critical in folding. Through examples from different models, we will point out the strengths of physics-based approaches, which are able not only to predict equilibrium structures, but also to investigate dynamical and thermodynamical behavior, and the open challenges to include more key interactions ruling RNA folding.

  10. A"B"

    E-Print Network [OSTI]

    Ralph Kaufmann

    Johann Lambert (1728-1777). Derives theorems with HAA, but still believes it is necessarily false. Pierre-Simon Laplace (1749-1827). Used Physics to show that

  11. abs_tamu.dvi

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del SolStrengtheningWildfires mayYuan T. Lee's CrossedMaterialsThermal properties of

  12. oganesian1_ab

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742EnergyOnItemResearch >Internship ProgramBiomass and Biofuels BiomassSolicitations andNewsSUPER

  13. Ab initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes

    E-Print Network [OSTI]

    Leung, Kevin; 10.1039/B925853A

    2010-01-01T23:59:59.000Z

    The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that carbon edge terminations are crucial at this stage, and that achievable experimental conditions can lead to surprisingly fast EC breakdown mechanisms, yielding decomposition products seen in experiments but not previously predicted.

  14. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations

    E-Print Network [OSTI]

    Kessler, Jan; Spura, Thomas; Karhan, Kristof; Partovi-Azar, Pouya; Hassanali, Ali A; Khne, Thomas D

    2015-01-01T23:59:59.000Z

    The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.

  15. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations

    E-Print Network [OSTI]

    Bokarev, Sergey I; Suljoti, Edlira; Khn, Oliver; Aziz, Emad F

    2013-01-01T23:59:59.000Z

    Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the micro-jet combined with multi-reference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate unequivocally that spectral dips are due to a state-dependent electron delocalization within the manifold of d-orbitals.

  16. {ital Ab-initio} calculation of excited state absorption of Cr{sup 4+} in Y{sub 3}Al{sub 5}O{sub 12}

    SciTech Connect (OSTI)

    Ching, W.Y.; Xu, Y. [Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)] [Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States); Brickeen, B.K. [Allied Signal FM T, Kansas City, Missouri 64141 (United States)] [Allied Signal FM T, Kansas City, Missouri 64141 (United States)

    1999-06-01T23:59:59.000Z

    The Cr{sup 3+} and Cr{sup 4+} impurity states in Y{sub 3}Al{sub 5}O{sub 12} (YAG) crystal are studied by {ital ab-initio} supercell calculations using the density-functional theory. Calculations are carried out with Cr substitutions at the octahedral and tetrahedral Al sites including the effect of Ca co-doping. Optical transitions between various levels and to conduction band states are also calculated. A model for excited state absorption for Cr{sup 4+} in YAG is proposed. {copyright} {ital 1999 American Institute of Physics.}

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnualProperty EditCalifornia:PowerCER.pngRoofs andCropsc442d86 Nocda2e-3572-486a-b3aa-4129977e9ead

  18. SDSS J111010.01+011613.1: A New Planetary-Mass T Dwarf Member of the AB Doradus Moving Group

    E-Print Network [OSTI]

    Gagn, Jonathan; Faherty, Jacqueline K; Lafrenire, David; Doyon, Ren; Filippazzo, Joseph C; Bowsher, Emily; Nicholls, Christine P

    2015-01-01T23:59:59.000Z

    We present a new radial velocity measurement that, together with a trigonometric parallax, proper motion and signs of low gravity from the literature, confirms that SDSS J111010.01+011613.1 is a new T5.5 bona fide member of AB Doradus. Fitting $\\lambda/\\Delta\\lambda$ $\\approx$ 6000 FIRE spectroscopy in the 1.20-1.33 $\\mu$m region to BT-Settl atmosphere models yielded a radial velocity of $7.5 \\pm 3.8$ km s$^{-1}$. At such a young age (110-130 Myr), current evolution models predict a mass of $\\sim$ 10-12 $M_{\\mathrm{Jup}}$, thus placing SDSS J1110+0116 well into the planetary-mass regime. We compare the fundamental properties of SDSS J1110+0116 with a sequence of seven recently identified M8-T5 brown dwarf bona fide or high-confidence candidate members of AB Doradus. We also note that its near-infrared $J-K$ color is redder than field T5-T6 brown dwarfs, however its absolute $J$-band magnitude is similar to them. SDSS J1110+0116 is one of the few age-calibrated T dwarfs known to date, as well as one of the coo...

  19. Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation

    E-Print Network [OSTI]

    Militzer, B

    2013-01-01T23:59:59.000Z

    Using density functional molecular dynamics simulations, we determine the equation of state for hydrogen-helium mixtures spanning density-temperature conditions typical of giant planet interiors, ~0.2-9 g/cc and 1000-80000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive equation of state (EOS) table with 391 density-temperature points is constructed and the results are presented in form of two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship which makes the hottest exoplanets increase in rad...

  20. Bonding Structure of Phenylacetylene on Hydrogen-Terminated Si(111) and Si(100): Surface Photoelectron Spectroscopy Analysis and Ab Initio Calculations

    SciTech Connect (OSTI)

    M Kondo; T Mates; D Fischer; F Wudl; E Kramer

    2011-12-31T23:59:59.000Z

    Interfaces between phenylacetylene (PA) monolayers and two silicon surfaces, Si(111) and Si(100), are probed by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and the results are analyzed using ab initio molecular orbital calculations. The monolayer systems are prepared via the surface hydrosilylation reaction between PA and hydrogen-terminated silicon surfaces. The following spectral features are obtained for both of the PA-Si(111) and PA-Si(100) systems: a broad {pi}-{pi}* shakeup peak at 292 eV (XPS), a broad first ionization peak at 3.8 eV (UPS), and a low-energy C 1s {yields} {pi}* resonance peak at 284.3 eV (NEXAFS). These findings are ascribed to a styrene-like {pi}-conjugated molecular structure at the PA-Si interface by comparing the experimental data with theoretical analysis results. A conclusion is drawn that the vinyl group can keep its {pi}-conjugation character on the hydrogen-terminated Si(100) [H:Si(100)] surface composed of the dihydride (SiH{sub 2}) groups as well as on hydrogen-terminated Si(111) having the monohydride (SiH) group. The formation mechanism of the PA-Si(100) interface is investigated within cluster ab initio calculations, and the possible structure of the H:Si(100) surface is discussed based on available data.

  1. AB INITIO EQUATION OF STATE FOR HYDROGEN-HELIUM MIXTURES WITH RECALIBRATION OF THE GIANT-PLANET MASS-RADIUS RELATION

    SciTech Connect (OSTI)

    Militzer, B. [Departments of Earth and Planetary Science and of Astronomy, University of California, Berkeley, CA 94720 (United States); Hubbard, W. B. [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States)

    2013-09-10T23:59:59.000Z

    Using density functional molecular dynamics simulations, we determine the equation of state (EOS) for hydrogen-helium mixtures spanning density-temperature conditions typical of giant-planet interiors, {approx}0.2-9 g cm{sup -3} and 1000-80,000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive EOS table with 391 density-temperature points is constructed and the results are presented in the form of a two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship that makes the hottest exoplanets increase in radius by {approx}0.2 Jupiter radii at fixed entropy and for masses greater than {approx}0.5 Jupiter mass. This change is large enough to have possible implications for some discrepant ''inflated giant exoplanets''.

  2. The interactive effects of pH, surface tension, and solution density for flotation systems for separation of equivalent-density materials: separation of ABS from HIPS

    SciTech Connect (OSTI)

    Karvelas, D.E.; Jody, B.J.; Pomykala, J.A.; Daniels, E.J.

    1996-07-01T23:59:59.000Z

    This paper presents the results of research being conducted at Argonne National Laboratory, to develop a cost-effective and environmentally acceptable process for the separation of high-value plastics from discarded household appliances. The process under development has separated high-purity (greater than 99.5%) acrylonitrile-butadiene-styrene (ABS) and high-impact polystyrene (HIPS) from commingled plastics generated by appliance-shredding and metal recovery operations. Plastics of similar densities, such as ABS and HIPS are further separated by using a chemical solution. By controlling the surface tension, the density and the temperature of the chemical solution, we are able to selectively float/separate plastics that have equivalent densities. In laboratory-scale tests, this technique has proven highly effective in recovering high-purity plastics materials from discarded household appliances and other obsolete durable goods. A pilot plant is under construction to demonstrate and assess the technical and economic performance of this process. In this paper, we examine the technical and economic issues that affect the recovery and separation of plastics and provide an update on Argonne`s plastics separation research and development activities.

  3. Electric polarizabilities of Ge(CH{sub 3}){sub 4} from collision-induced light-scattering experiments and ab initio calculations

    SciTech Connect (OSTI)

    Maroulis, G.; Hohm, Uwe [Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Institut fuer Physikalische und Theoretische Chemie der Technischen, Universitaet Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig (Germany)

    2007-09-15T23:59:59.000Z

    The dipole-quadrupole and dipole-octopole polarizabilities A and E of Ge(CH{sub 3}){sub 4} have been determined from collision-induced light-scattering experiments and ab initio calculations. Our experimental results are |A|/e{sup 2}a{sub 0}{sup 3}E{sub h}{sup -1}<143 and |E|/e{sup 2}a{sub 0}{sup 4}E{sub h}{sup -1}<545. Our best theoretical values are A=45.48 and E=-389.9, respectively. The calculated value for the dipole polarizability is {alpha}/e{sup 2}a{sub 0}{sup 2}E{sub h}{sup -1}=83.26, in fine accord with our static experimental estimate of 83.2. We present a detailed discussion of the level of agreement between experiment and theory.

  4. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

    E-Print Network [OSTI]

    Bruneval, Fabien; Neaton, Jeffrey B

    2015-01-01T23:59:59.000Z

    The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased, and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel's widely-used time-dependent density functional theory benchmark set [M. Schreiber et al. J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate...

  5. Gravitational Wave Signatures of Ab Initio Two-Dimensional Core Collapse Supernova Explosion Models for 12-25 Solar Masses Stars

    E-Print Network [OSTI]

    Yakunin, Konstantin N; Marronetti, Pedro; Yoshida, Shin'ichirou; Bruenn, Stephen W; Hix, W Raphael; Lentz, Eric J; Messer, O E Bronson; Harris, J Austin; Endeve, Eirik; Blondin, John M; Lingerfelt, Eric J

    2015-01-01T23:59:59.000Z

    We present the gravitational waveforms computed in ab initio two-dimensional core collapse supernova models evolved with the Chimera code for progenitor masses between 12 and 25 solar masses. All models employ multi-frequency neutrino transport in the ray-by-ray approximation, state-of-the-art weak interaction physics, relativistic transport corrections such as the gravitational redshift of neutrinos, two-dimensional hydrodynamics with the commensurate relativistic corrections, Newtonian self-gravity with a general relativistic monopole correction, and the Lattimer-Swesty equation of state with 220 MeV compressibility, and begin with the most recent Woosley-Heger nonrotating progenitors in this mass range. All of our models exhibit robust explosions. Therefore, our waveforms capture all stages of supernova development: 1) a relatively short and weak prompt signal, 2) a quiescent stage, 3) a strong signal due to convection and SASI activity, 4) termination of active accretion onto the proto-neutron star, and 5...

  6. Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

    SciTech Connect (OSTI)

    Foyevtsova, Kateryna [ORNL] [ORNL; Krogel, Jaron T [ORNL] [ORNL; Kim, Jeongnim [ORNL] [ORNL; Kent, Paul R [ORNL] [ORNL; Dagotto, Elbio R [ORNL] [ORNL; Reboredo, Fernando A [ORNL] [ORNL

    2014-01-01T23:59:59.000Z

    In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground state properties of strongly correlated materials.

  7. Results and code predictions for ABCOVE (aerosol behavior code validation and evaluation) aerosol code validation: Test AB6 with two aerosol species. [LMFBR

    SciTech Connect (OSTI)

    Hilliard, R K; McCormack, J C; Muhlestein, L D

    1984-12-01T23:59:59.000Z

    A program for aerosol behavior code validation and evaluation (ABCOVE) has been developed in accordance with the LMFBR Safety Program Plan. The ABCOVE program is a cooperative effort between the USDOE, the USNRC, and their contractor organizations currently involved in aerosol code development, testing or application. The second large-scale test in the ABCOVE program, AB6, was performed in the 850-m/sup 3/ CSTF vessel with a two-species test aerosol. The test conditions simulated the release of a fission product aerosol, NaI, in the presence of a sodium spray fire. Five organizations made pretest predictions of aerosol behavior using seven computer codes. Three of the codes (QUICKM, MAEROS and CONTAIN) were discrete, multiple species codes, while four (HAA-3, HAA-4, HAARM-3 and SOFIA) were log-normal codes which assume uniform coagglomeration of different aerosol species. Detailed test results are presented and compared with the code predictions for seven key aerosol behavior parameters.

  8. Ab initio molecular dynamics simulations of ion-solid interactions in Gd2Zr2O7 and Gd2Ti2O7

    SciTech Connect (OSTI)

    Wang, X J [University of Electronic Science and Technology of China (UESTC); Xiao, Haiyan [University of Tennessee, Knoxville (UTK); Zu, X T [University of Electronic Science and Technology of China (UESTC); Zhang, Yanwen [ORNL; Weber, William J [ORNL

    2013-01-01T23:59:59.000Z

    The development of ab initio molecular dynamics (AIMD) method has made it a powerful tool in describing ion-solid interactions in materials, with identification determination of threshold displacement energies with ab initio accuracy, and prediction of new mechanism for defect generation and new defective states that are different from classical molecular dynamics (MD) simulations. In the present work, this method is employed to study the low energy recoil events in Gd2Zr2O7 and Gd2Ti2O7. The weighted average threshold displacement energies in Gd2Zr2O7 are determined to be 38.8 eV for Gd, 41.4 eV for Zr, 18.6 eV for O48f, and 15.6 eV for O8b, which are smaller than the respective values of 41.8, >53.8, 22.6 and 16.2 eV in Gd2Ti2O7. It reveals that all the ions in Gd2Zr2O7 are more easily displaced than those in Gd2Ti2O7, and anion order-disorder are more likely to be involved in the displacement events than cation disordering. The average charge transfer from the primary knock-on atom to its neighbors is estimated to be ~0.15, ~0.11-0.27 and ~0.1-0.13 |e| for Gd, Zr (or Ti), and O, respectively. Negligence of the charge transfer in the interatomic potentials may result in the larger threshold displacement energies in classical MD.

  9. The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory

    SciTech Connect (OSTI)

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Apra, Edoardo; Windus, Theresa L.; Zhan, Chang-Guo; Tratnyek, Paul G.

    2004-07-08T23:59:59.000Z

    Electronic structure methods were used to calculate the aqueous reaction energies for hydrogenolysis, dehydrochlorination, and nucleophilic substitution by OH- of 4,4-DDT. Thermochemical properties Hf (298.15 K), S (298.15 K, 1 bar), GS (298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for a series of DDT type structures (p-C6H4Cl)2-CH-CCl3, (p-C6H4Cl)2-CH-CCl2, (p-C6H4Cl)2-CHCHCl2, (p-C6H4Cl)2-CdCCl2, (p-C6H4Cl)2-CH-CCl2OH, (p-C6H4Cl)2-CH-CCl(dO), and (p-C6H4-Cl)2-CH-COOH. On the basis of these thermochemical estimates, the overall aqueous reaction energetics of hydrogenolysis, dehydrochlorination, and hydrolysis of 4,4-DDT were estimated. The results of this investigation showed that the dehydrochlorination and hydrolysis reactions have strongly favorable thermodynamics in the standard state, as well as under a wide range of pH conditions. For hydrogenolysis with the reductant aqueous Fe(II), the thermodynamics are strongly dependent on pH, and the stability region of the (p-C6H4Cl)2-CH-CCl2(aq) species is a key to controlling the reactivity in hydrogenolysis. These results illustrate the use of ab initio electronic structure methods to identify the potentially important environmental degradation reactions by calculation of the reaction energetics of a potentially large number of organic compounds with aqueous species in natural waters.

  10. Data:0ac97b38-3dd4-4ac6-94a0-1b3ab8d36bb0 | Open Energy Information

    Open Energy Info (EERE)

    dd4-4ac6-94a0-1b3ab8d36bb0 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  11. C incorporation in epitaxial Ge1yCy layers grown on Ge,,001...: An ab initio study D. Gall, J. D'Arcy-Gall, and J. E. Greene

    E-Print Network [OSTI]

    Gall, Daniel

    C incorporation in epitaxial Ge1yCy layers grown on Ge,,001...: An ab initio study D. Gall, J. D lattice site configurations in fully coherent Ge1 yCy layers grown on Ge 001 . Calculations using strained configuration involving only one C atom per configura- tion. The bond-centered interstitial and the Ge-C split

  12. MS17AM LEAK CHECKER The MS17AM is a manual valve version of the MS17AB. Since it is a manual unit, some care must be

    E-Print Network [OSTI]

    Massey, Thomas N.

    MS17AM LEAK CHECKER The MS17AM is a manual valve version of the MS17AB. Since it is a manual unit, some care must be exercised in the sequencing of the valves. The most important things to remember are that during normal leak testing: 1. The THROTTLE VALVE is NEVER opened unless the ROUGH VALVE has been

  13. An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical

    SciTech Connect (OSTI)

    Grimminger, Robert; Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States); Sheridan, Phillip M. [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)] [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)

    2014-04-28T23:59:59.000Z

    We have studied the B{sup ~} {sup 2}A{sub 1}X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}X{sup ~} band system in the 450500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}A{sup ~} {sup 2}B{sub 1} bands in the 580650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

  14. A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant

    E-Print Network [OSTI]

    Kundic, T; Colley, W N; Gott, J R; Rhoads, J E; Wang, Y; Bergeron, L E; Gloria, K A; Long, D C; Malhotra, S; Wambsganss, J; Kundic, Tomislav; Turner, Edwin L.; Colley, Wesley N.; Rhoads, James E.; Wang, Yun; Bergeron, Louis E.; Gloria, Karen A.; Long, Daniel C.; Malhotra, Sangeeta; Wambsganss, Joachim

    1996-01-01T23:59:59.000Z

    Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence...

  15. A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant

    E-Print Network [OSTI]

    Tomislav Kundic; Edwin L. Turner; Wesley N. Colley; J. Richard Gott, III; James E. Rhoads; Yun Wang; Louis E. Bergeron; Karen A. Gloria; Daniel C. Long; Sangeeta Malhotra; Joachim Wambsganss

    1997-01-08T23:59:59.000Z

    Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence interval is dominated by remaining lens model uncertainties.

  16. Phase diagram of the CulnSe{sub 2}-CuGaSe{sub 2} pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation

    SciTech Connect (OSTI)

    Xue, H. T.; Tang, F. L., E-mail: tfl03@mails.tsinghua.edu.cn [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000 (China); Lu, W. J.; Li, X. K.; Zhang, Y. [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Feng, Y. D. [Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000 (China)

    2014-08-07T23:59:59.000Z

    The phase diagram of the CuInSe{sub 2}-CuGaSe{sub 2} pseudobinary system was determined using a combination of special quasirandom structure approach, ab initio density functional theory calculations, and thermodynamic modelling. It is shown that the CuIn{sub 1?x}Ga{sub x}Se{sub 2} solution phase has a tendency to phase separation at low temperature. The calculated consolute temperature is 485?K. It is found that both the binodal and spinodal curves are significantly asymmetric and on both curves there are a local maximum and a local minimum, which have not been reported in the previous studies. Our phase diagram can well explain the finding that the inhomogeneity of CuIn{sub 0.25}Ga{sub 0.75}Se{sub 2} is higher than that of CuIn{sub 0.75}Ga{sub 0.25}Se{sub 2} at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable.

  17. A newly discovered DLA and associated Ly-alpha emission in the spectra of the gravitationally lensed quasar UM 673A,B

    E-Print Network [OSTI]

    Cooke, Ryan; Steidel, Charles C; King, Lindsay J; Rudie, Gwen C; Rakic, Olivera

    2010-01-01T23:59:59.000Z

    The sightline to the brighter member of the gravitationally lensed quasar pair UM 673A,B intersects a damped Lyman-alpha system (DLA) at z = 1.62650 which, because of its low redshift, has not been recognised before. Our high quality echelle spectra of the pair, obtained with HIRES on the Keck I telescope, show a drop in neutral hydrogen column density N(H I) by a factor of at least 400 between UM 673A and B, indicating that the DLA's extent in this direction is much less than the 2.7 kpc separation between the two sightlines at z = 1.62650. By reassessing this new case together with published data on other QSO pairs, we conclude that the typical size (radius) of DLAs at these redshifts is R ~ (5 +/- 3) kpc, smaller than previously realised. Highly ionized gas associated with the DLA is more extended, as we find only small differences in the C IV absorption profiles between the two sightlines. Coincident with UM 673B, we detect a weak and narrow Ly-alpha emission line which we attribute to star formation acti...

  18. How far can a rubber molecule stretch before breaking? Ab initio study of tensile elasticity and failure in single-molecule polyisoprene

    SciTech Connect (OSTI)

    Hanson, David E [Los Alamos National Laboratory

    2008-01-01T23:59:59.000Z

    We present ab initio calculations of the internal C-C bond dissociation curve for single molecules of (cis 1,4) polyisoprene, polybutadiene, and polyethylene, all of comparable length. We define 'bond rupture' as that point on the reaction coordinate where the unrestricted Kohn-Sham, or diradical, solution falls below the restricted, or closed-shell, solution. Using this well-defined though crude approximation, we find that rupture occurs at a tensile force of 6.8 nN for poly isoprene and 7.2 nN for polybutadiene. Their respective rupture strains are 45% and 42%. Our calculations show that the energy density vs. extension is not sensitive to the length of the molecule, i.e., it is essentially independent of the number of isoprene units contained. These relatively large rupture strains have important implications for understanding the failure mechanism in rubber, and imply that purely enthalpic chain stretching must commence well before tensile failure occurs.

  19. Ab initio study of radium monofluoride, RaF, as a candidate to search for P- and T,P- violation effects

    E-Print Network [OSTI]

    A. D. Kudashov; A. N. Petrov; L. V. Skripnikov; N. S. Mosyagin; T. A. Isaev; R. Berger; A. V. Titov

    2014-09-20T23:59:59.000Z

    Relativistic ab initio calculations have been performed to assess the suitability of RaF for experimental search of P- and T,P-violating interactions. The parameters of P- and T,P-odd terms of the spin-rotational Hamiltonian have been calculated for the ${^2}\\Sigma$ electronic ground state of RaF molecule. They include the parameter $W_a$, which is critical in experimental search for nuclear anapole moment and the parameters $W_d$ and $W_{\\rm SP}$ required to obtain restrictions on the electric dipole moment of the electron and T,P-odd scalar-pseudoscalar interactions, respectively. The parameter $X$ corresponding to the "volume effect" in the T,P$-$odd interaction of the $^{223}$Ra nuclear Schiff moment with electronic shells of RaF has also been computed. Spectroscopic and hyperfine structure constants for $^{223}$RaF and $^{223}$Ra$^+$ have been computed as well, demonstrating the accuracy of the methods employed.

  20. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    E-Print Network [OSTI]

    Duguet, T; Ebran, J -P; Lesinski, T; Som, V

    2015-01-01T23:59:59.000Z

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not strictly enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the {\\it off-diagonal} energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking {\\it and} restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  1. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    E-Print Network [OSTI]

    T. Duguet; M. Bender; J. -P. Ebran; T. Lesinski; V. Som

    2015-02-12T23:59:59.000Z

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not strictly enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the {\\it off-diagonal} energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking {\\it and} restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  2. Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution

    SciTech Connect (OSTI)

    Yamamoto, Takeshi; Kato, Shigeki [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

    2007-06-14T23:59:59.000Z

    In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schroedinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schroedinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes in this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems.

  3. Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules

    E-Print Network [OSTI]

    Tomza, Micha?

    2014-01-01T23:59:59.000Z

    The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species poss...

  4. Velocity Curve Analysis of the Spectroscopic Binary Stars NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas by the Non-linear Least Squares

    E-Print Network [OSTI]

    Karami, K; Soltanzadeh, M M

    2008-01-01T23:59:59.000Z

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  5. Velocity Curve Analysis of the Spectroscopic Binary Stars NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas by the Non-linear Least Squares

    E-Print Network [OSTI]

    K. Karami; R. Mohebi; M. M. Soltanzadeh

    2008-08-13T23:59:59.000Z

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  6. Energetics and structure in solvent: A dielectric continuum model of solvation combined with molecular mechanics, Ab Initio, and Semi-empirical molecular orbital treatments of the solute

    SciTech Connect (OSTI)

    Tawa, G.J. [Frederick Cancer Research and Development Center, MD (United States); Pratt, L.R.; Martin, R.L. [Los Alamos National Lab., NM (United States)

    1996-12-31T23:59:59.000Z

    We present a method for computing the electrostatic component of the solvation free energy, {Delta}G{sup el}, of a solute molecule in the presence of solvent modeled as a dielectric continuum. The method is based on an integral form of Poisson`s equation which is solved to obtain a distribution of induced polarization charge at the solute-solvent dielectric interface. The solution of Poisson`s equation is obtained by application of a boundary element procedure. The method is tested by comparing its predictions of {Delta}G{sup el} to exact values for several model problems. The method is then used in a variety of contexts to assess its qualitative prediction ability. It is first combined with a molecular mechanics treatment of the solute to evaluate the effects of aqueous solvent on the conformational equilibria of several small molecules of interest-these are N-methyl acetamide and alanine dipeptide. For both molecules dielectric continuum solvation predicts torsional free energies of solvation that are in accord with other more complete treatments of solvation. The method is then combined with ab initio and semi-empirical molecular orbital theory for the solute. Self consistent reaction field calculations (SCRF) are performed to evaluate the correlation is in general very good. Relative agreement with experiment is best for ions where electrostatics predominate and worst for non-polar neutral molecules were electrostatics are minor. Semi-empirical configuration interaction SCRF calculations are also performed in the presence of solvent in order to determine ground-to-excited state absorption energy shifts for formaldehyde and indole mine ground-to-excited state absorption energy shifts for formaldehyde and indole when placed in water. We find a rough correlation between transition energy shifts and the dipole moments of the initial and final states involved in the transition.

  7. Ab initio density functional theory study of non-polar (101{sup }0),?(112{sup }0) and semipolar (202{sup }1) GaN surfaces

    SciTech Connect (OSTI)

    Mutombo, P.; Romanyuk, O., E-mail: romanyuk@fzu.cz [Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnick 10, 16200 Prague (Czech Republic)

    2014-05-28T23:59:59.000Z

    The atomic structures of non-polar GaN(101{sup }0),?(112{sup }0) and semipolar GaN(202{sup }1),?(202{sup }1{sup }) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1??1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101{sup }0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112{sup }0)-(1??1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202{sup }1)-(1??1) surface unit cells consist of non-polar (101{sup }0) and semipolar (101{sup }1) nano-facets. The (101{sup }1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2??1) surface unit cell on a GaN(202{sup }1) surface. Dimers are not formed on the GaN(202{sup }1{sup }) surface. The stability of the surfaces with single (101{sup }0) or (101{sup }1) nano-facets was analyzed. A single non-polar (101{sup }0)-(1??1) nano-facet was found stable on the GaN(202{sup }1) surface, but unstable on the GaN(202{sup }1{sup }) surface. A single (101{sup }1) nano-facet was found unstable. Semipolar GaN surfaces with (202{sup }1) and (202{sup }1{sup }) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

  8. ECE 597AB/697AB Security Engineering Syllabus, Spring 2012

    E-Print Network [OSTI]

    Massachusetts at Amherst, University of

    implementations. Types of attack -- web exploits, card fraud, hardware hacks, electronic warfare , tampering

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDIT REPORT Americium/CuriumAguaBBB UmwelttechnikBarloventoSunways JVABS

  10. The Great Alaskan Terrane Wreck: reconciliation of paleomagnetic and geological data in the northern Cordillera

    E-Print Network [OSTI]

    Johnston, Stephen T.

    in the northern Cordillera Stephen T. Johnston * School of Earth and Ocean Sciences, University of Victoria, P.O. Box 3055 STN CSC, Victoria, BC, Canada V8W 3P6 Received 26 June 2001; received in revised form 19 August 2001; accepted 11 September 2001 Abstract Paleomagnetic studies place much of the Cordilleran

  11. Evaluation of Fatigue Resistance in Alaskan Sled Dogs Through Exercise Induced Myocyte Gene Expression

    E-Print Network [OSTI]

    Salazar, Natacha Maria

    2012-02-14T23:59:59.000Z

    such as catabolism of ATP, accumulation of pyruvic acid, biosynthesis of ADP, biosynthesis of Acetyl-CoA, gluconeogenesis, glycolysis, metabolism of carbohydrates and amino acids, utilization of D- glucose, and free radical scavenging such as conversion... protein tyrosine phosphatase, non- receptor type 21 NS +3.9 CHIA chitinase, acidic NS +3 ZBBX zinc finger, B-box domain containing NS +4.8 DNAJC5G DnaJ (Hsp40) homolog, subfamily C, member 5 gamma NS -3.2 FSIP1 fibrous sheath interacting protein 1...

  12. The evolution prospects of the post-OPA90 Alaskan Oil Trade

    E-Print Network [OSTI]

    Fox, Matthew Ryan

    2005-01-01T23:59:59.000Z

    In response to the grounding of the Exxon Valdez on March 24, 1989, the United States Congress enacted the Oil Pollution Act of 1990, a series of regulations requiring technical and operational changes in tank vessels ...

  13. Alaskan soil carbon stocks: Spatial variability and dependence on environmental factors

    E-Print Network [OSTI]

    Mishra, U.

    2013-01-01T23:59:59.000Z

    stocks, based on geospatial analysis of 472 soil profileset al. , 2011) and geospatial analysis to predict Alaska SOCConclusions Our geospatial analysis using SOC profile

  14. Upwelling in the Alaskan Beaufort Sea: Atmospheric forcing and local versus non-local response

    E-Print Network [OSTI]

    Pickart, Robert S.

    Japan Agency for Marine-Earth Science and Technology, Yokosuka 237-0061, Japan a r t i c l e i n f o barotropic shelf wave speed--versus the interior density signal--traveling at the slow baroclinic wave speed--leads of the offshore Ekman transport, leading to the establishment of an anti-cyclonic gyre in the northern Chukchi Sea

  15. Development of Alaskan gas hydrate resources: Annual report, October 1986--September 1987

    SciTech Connect (OSTI)

    Sharma, G.D.; Kamath, V.A.; Godbole, S.P.; Patil, S.L.; Paranjpe, S.G.; Mutalik, P.N.; Nadem, N.

    1987-10-01T23:59:59.000Z

    Solid ice-like mixtures of natural gas and water in the form of natural gas hydrated have been found immobilized in the rocks beneath the permafrost in Arctic basins and in muds under the deep water along the American continental margins, in the North Sea and several other locations around the world. It is estimated that the arctic areas of the United States may contain as much as 500 trillion SCF of natural gas in the form of gas hydrates (Lewin and Associates, 1983). While the US Arctic gas hydrate resources may have enormous potential and represent long term future source of natural gas, the recovery of this resource from reservoir frozen with gas hydrates has not been commercialized yet. Continuing study and research is essential to develop technologies which will enable a detailed characterization and assessment of this alternative natural gas resource, so that development of cost effective extraction technology.

  16. Microsoft Word - Comments to DOE on Alaskan LNG Project.docx

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

    of Energy 1000 Independence Avenue Southwest Washington, D.C. 20585-0001 Re: Alaska LNG Project LLC, Docket No. 14-96-LNG Dear Mr. Secretary We welcome the opportunity to...

  17. Catch Me if You Can: A Projection of Southeast Alaskan Coho Salmon Populations

    E-Print Network [OSTI]

    Morrow, James A.

    standard quantitative fish dynamics models, the Ricker Model and the Baranov Catch Equation, adapted size, environmental conditions, and amount fished. We discuss the limitations of each model. From the model, we conclude that an unfavorable shift in either fishing or human-imposed en- vironmental hazards

  18. A Lipid Biomarker Investigation of Organic Matter Sources and Methane Cycling in Alaskan Thaw Lake Sediments

    E-Print Network [OSTI]

    Williams, Mark

    2012-01-01T23:59:59.000Z

    the most recalcitrant. The diagenesis of organic matter isorganisms and, during diagenesis, are reduced in chemicalskeleton to survive through diagenesis and catagenesis while

  19. Alaskan soil carbon stocks: Spatial variability and dependence on environmental factors

    E-Print Network [OSTI]

    Mishra, U.

    2013-01-01T23:59:59.000Z

    soil wetness in Earth System Models may lead to largeand testing of Earth System Model (ESMs). Several recentsoil wetness in Earth System Models (Lawrence & Slater,

  20. Fluxes, dynamics and chemistry of suspended particulate matter in a southeast Alaskan fjord

    SciTech Connect (OSTI)

    Hong, G.H.

    1986-01-01T23:59:59.000Z

    The weighted mean fluxes over the June 1982-October 1983 were 290, 519, 812, 1124 g m/sup -2/ yr/sup -1/, respectively, determined using sediment traps deployed at 40, 120, 300 and 375 m depth in the 380 m water column. The long-term sedimentation rate was estimated at average 589 g m/sup -2/ yr/sup -1/ from sediment /sup 210/Pb profiles. Substantial SPM input to mid-depths (below 100 m) from the side arms was noted. Thus, the flux measured at 120 m depth was designated as the primary flux of the SPM to the basin. The sediment focusing resulting from the V shaped basin does not appear to be important. Using particulate Al as a tracer, resuspension rate was estimated at some 30-80% of the vertical flux below 280 m depth. Based on the SPM dynamics, the non-conservative behavior of particulate biogenic matter, Mn and Fe was investigated using a primary-resuspended-altered flux model.

  1. Sandia Energy - Alaskan North Slope Climate: Hard Data from a Hard Place

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level:Energy: Grid Integration Redefining What's PossibleRadiation Protection245C Unlimited ReleaseWelcome ton6 thCONTRACTORSAlaskan North Slope

  2. Geologic Setting of the Central Alaskan Hot Springs Belt: Implications for

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are8COaBulkTransmissionSitingProcess.pdf Jump1946865°,Park,2005) | Open Energy(Blackwell, Et Al.,EnergyGeothermal

  3. Effpower AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual SiteofEvaluating A PotentialJump to: navigation, search ToolEcoware SpaEdtek Inc JumpEffpower

  4. Scholten_abs_2012.pdf

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del Sol HomeFacebook Twitter Principal InvestigatorsSave EnergyScholarships

  5. ABS Biodiesel | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDITCaliforniaWeifangwiki Home Jweers's APTAPFinal Report |ABABS

  6. Seabased AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:Ezfeedflag JumpID-f < RAPID‎ |Rippey JumpAir Jump to:Scotts BluffCorporation LtdSeabased

  7. Suncore AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries PvtStratosolar Jump to: navigation,SunElectra Jump

  8. Microsoft Word - GLotay_abs

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIA RequestHeaviest

  9. Ab initio reaction path energetics for the CX dissociations of C{sub 6}H{sub 5}X{sup +} with X = H, F, Cl, and Br.

    SciTech Connect (OSTI)

    Klippenstein, S. J.; Chemistry

    1997-11-01T23:59:59.000Z

    The energetics of the CX dissociations of C{sub 6}H{sub 6}{sup +}, C{sub 6}H{sub 5}F{sup +}, C{sub 6}H{sub 5}Cl{sup +}, C{sub 6}H{sub 5}Br{sup +}, and C{sub 10}H{sub 8}{sup +} are investigated with various ab initio quantum chemical simulators. The primary focus is the determination of the energetics as a function of the CX bond length at the MP2 level for the C{sub 6}H{sub 5}X{sup +}dissociation paths leading to the lowest energy products [C{sub 6}H{sub 5}({sup 1}A{sub 1}) + X]. The bending force constants along this path are determined at either the HF or MP2 level. The absolute energetics of the various reactants and products are also studied at the MP2 and B3LYP levels including the dissociation of C{sub 10}H{sub 8}{sup +}. A combination of CCSD(T)/6-31G* and MP2/6-311G(2df,2p) calculations are employed in the determination of higher level estimates for the key reactants and products in the dissociation of the benzene cation. The key dissociation paths for this dissociation are also studied at a higher level (CASPT2). For the halogen-producing dissociations the energetics are investigated for each of the three separate orientations of the radical p-orbital in the halogen atom. The various results obtained illustrate the increasing strength of the long-range interactions for the progression from H to F to Cl to Br. Correspondingly, one expects the transition state to be more and more phase space theory like for this same progression. For the C---Br dissociation it seems very unlikely that short-range interactions will play any role in determining the reactive flux. In contrast, short-range repulsions are again expected to play an important role for the C---H dissociations in both C{sub 6}H{sub 6}{sup +}and C{sub 10}H{sub 8}{sup +}. The present results also indicate the dominant importance of the singlet phenyl cation channel to the dissociation dynamics.

  10. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}H{sub 2}O systems

    SciTech Connect (OSTI)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang, E-mail: byx@sdu.edu.cn [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)] [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)

    2014-01-28T23:59:59.000Z

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying ?{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ?OCO angle of the core CO{sub 2}{sup ?} oscillates in the range of 127?142, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup ?} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup ?} through formation of O?HO Hbond(s), but also on the C atom, through formation of a C?HO Hbond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C?H distance in the C?HO Hbonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup ?} anion in the first hydration shell is about 4?7. No dimer-core (C{sub 2}O{sub 4}{sup ?}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO{sub 2}H{sub 2}O media.

  11. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    SciTech Connect (OSTI)

    ?mia?ek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Energy Engineering, Faculty of Ocean Engineering and Ship Technology, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); ?abuda, M.; Guthmuller, J. [Department of Theoretical Physic and Quantum Information, Faculty of Applied Physics and Mathematics, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); Hubin-Franskin, M.-J.; Delwiche, J. [Dpartement de Chimie, Universit de Lige, Institut de Chimie-Bt. B6C, B-4000 Lige (Belgium); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molcules (PhLAM), UMR CNRS 8523, Universit Lille1 Sciences et Technologies, F-59655 Villeneuve d' Ascq Cedex (France); Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Hoffmann, S. V.; Jones, N. C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Building 1520, DK-8000 Aarhus C (Denmark); Limo-Vieira, P., E-mail: plimaovieira@fct.unl.pt [Laboratrio de Colises Atmicas e Moleculares, CEFITEC, Departamento de Fsica, Faculdade de Cincias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-09-14T23:59:59.000Z

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0275.5 nm (10.754.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (2050 km)

  12. Figure 1. A result from a 14-year old subject with sleep related breathing disorder. (a,b) Axial MR image frames representing that there is (a) no apneic event and (b) central apnea. A marked reduction of the airway cross-sectional area is observed in (b)

    E-Print Network [OSTI]

    Southern California, University of

    Figure 1. A result from a 14-year old subject with sleep related breathing disorder. (a,b) Axial MR information of the nasal and pharyngeal airway [1]. MRI has the potential to visualize sites of airway are 1) simultaneous recording of relevant physiological signals (e.g., heart rate, oxygen saturation

  13. Dr. David Snyder

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

    Thus, the full range of tool production, use, and rejuvenation is represented in the Ruby Hollow Farmstead lithic assemblage. A small amount of the Ruby Hollow Farmstead lithic...

  14. Atomistic simulation and ab initio study of the defect structure of spinel-related Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}

    SciTech Connect (OSTI)

    Widatallah, H.M., E-mail: hishammw@squ.edu.om [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman); Moore, E.A. [Department of Life, Health and Chemical Sciences, Faculty of Science, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)] [Department of Life, Health and Chemical Sciences, Faculty of Science, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Babo, A.A. [Physics Department, Faculty of Science, University of Khartoum, PO Box 123, Khartoum 11115 (Sudan)] [Physics Department, Faculty of Science, University of Khartoum, PO Box 123, Khartoum 11115 (Sudan); Al-Barwani, M.S.; Elzain, M. [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman)] [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman)

    2012-12-15T23:59:59.000Z

    Graphical abstract: Unit cell of Li0{sub 5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}, showing the lowest energy structure obtained using interatomic potential and DFT ab initio calculations. Large white spheres O{sup 2?}; small light grey spheres Mg{sup 2+} (evenly substituting of Li{sup +} and Fe{sup 3+} at octahedral sites); small dark grey spheres Fe{sup 3+}; small black spheres Li{sup +}. Display Omitted Highlights: ? Defect structure of Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?x}O{sub 4} is studied with atomistic and DFT methods. ? 19 possible defect structure models with ?60 defect configurations are investigated. ? The most favourable model found is when Mg{sup 2+} ions evenly replace Li{sup +} and octahedral Fe{sup 3+}. ? This defect structure decreases the magnetisation relative to that of Li{sub 0.5}Fe{sub 2.5}O{sub 4}. ? Experimentally-deduced models, at variance with the one obtained here, are discussed. -- Abstract: The position of magnesium ions in Mg{sup 2+}-doped lithium ferrite of the composition Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}, which has been a matter of uncertainty among some experimentalists, is investigated using interatomic potential and ab initio DFT calculations. Among possible 19 defect structure models, some of which have been reported experimentally to be the most favorable, the lowest energy is found for Mg{sup 2+} ions evenly replacing Li{sup +} and Fe{sup 3+} ion on octahedral sites. This gives a decrease in magnetisation for the Mg{sup 2+}-doped ferrite relative to the un-doped lithium ferrite. The results suggest that some experimental observations of increased magnetisation of spinel lithium ferrite on Mg{sup 2+}-doping could be due to substitution of Mg{sup 2+} or Li{sup +} on tetrahedral sites at the high temperatures used in preparation of the solid and/or the presence of undetected defects in the initial precursors.

  15. Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}] as model system

    SciTech Connect (OSTI)

    Ulian, Gianfranco; Valdr, Giovanni, E-mail: giovanni.valdre@unibo.it [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Universit di Bologna Alma Mater Studiorum Piazza di Porta San Donato 1, 40126 Bologna (Italy)] [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Universit di Bologna Alma Mater Studiorum Piazza di Porta San Donato 1, 40126 Bologna (Italy); Tosoni, Sergio [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 1, E-08028 Barcelona (Spain)] [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 1, E-08028 Barcelona (Spain)

    2013-11-28T23:59:59.000Z

    The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.

  16. Time-dependent quantum wave packet study of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction on a new ab initio potential energy surface for the ground electronic state (1{sup 2}A Prime )

    SciTech Connect (OSTI)

    Hu Mei; Liu Xinguo; Tan Ruishan; Li Hongzheng [College of Physics and Electronics, Shandong Normal University, Jinan 250014 (China); Xu Wenwu [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2013-05-07T23:59:59.000Z

    A new global potential energy surface for the ground electronic state (1{sup 2}A Prime ) of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.

  17. Accurate ab initio-based adiabatic global potential energy surface for the 2{sup 2}A? state of NH{sub 2} by extrapolation to the complete basis set limit

    SciTech Connect (OSTI)

    Li, Y. Q.; Ma, F. C. [Department of Physics, Liaoning University, Shenyang 110036 (China)] [Department of Physics, Liaoning University, Shenyang 110036 (China); Sun, M. T. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)] [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2013-10-21T23:59:59.000Z

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N({sup 2}D) + H{sub 2} reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N({sup 2}D)+H{sub 2}(X{sup 1}?{sub g}{sup +})(?=0,j=0)?NH(a{sup 1}?)+H({sup 2}S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.

  18. Displacement of diesel fuel with wind energy in rural Alaskan villages. Final progress and project closeout report

    SciTech Connect (OSTI)

    Meiners, Dennis; Drouhilet, Steve; Reeve, Brad; Bergen, Matt

    2002-03-11T23:59:59.000Z

    The basic concept behind this project was to construct a wind diesel hybrid power system which combines and maximizes the intermittent and variable energy output of wind turbine(s) with diesel generator(s) to provide continuous high quality electric power to weak isolated mini-grids.

  19. Experimental and ab initio studies of the reactive processes in gas phase i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH collisions with potassium ions

    SciTech Connect (OSTI)

    Lpez, E.; Lucas, J. M.; Andrs, J. de; Albert, M.; Aguilar, A., E-mail: a.aguilar@ub.edu [Departament de Qumica Fsica, Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, Mart i Franqus, 1, 08028 Barcelona (Spain); Bofill, J. M. [Departament de Qumica Orgnica, Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, Mart i Franqus, 1, 08028 Barcelona (Spain); Bassi, D. [Dipartimento di Fisica, Universit degli Studi di Trento, 38123 Povo-Trento (Italy)

    2014-10-28T23:59:59.000Z

    Collisions between potassium ions and neutral i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH, all in their electronic ground state, have been studied in the 0.1010.00 eV center of mass (CM) collision energy range, using the radiofrequency-guided ion beam technique. In K{sup +} + i-C{sub 3}H{sub 7}Br collisions KHBr{sup +} formation was observed and quantified, while the analogous KH{sub 2}O{sup +} formation in K{sup +} + i-C{sub 3}H{sub 7}OH was hardly detected. Moreover, formation of the ion-molecule adducts and their decomposition leading to C{sub 3}H{sub 7}{sup +} and either KBr or KOH, respectively, have been observed. For all these processes, absolute cross-sections were measured as a function of the CM collision energy. Ab initio structure calculations at the MP2 level have given information about the potential energy surfaces (PESs) involved. In these, different stationary points have been characterized using the reaction coordinate method, their connectivity being ensured by using the intrinsic-reaction-coordinate method. From the measured excitation function for KHBr{sup +} formation the corresponding thermal rate constant at 303 K has been calculated. The topology of the calculated PESs allows an interpretation of the main features of the reaction dynamics of both systems, and in particular evidence the important role played by the potential energy wells in controlling the reactivity for the different reaction channels.

  20. Dean's List Spring 2012 Harpur College of Arts and Sciences

    E-Print Network [OSTI]

    Suzuki, Masatsugu

    Astrachan, Ilan H. Atwal, Ruby Kaur Atwell, Christine Auflick, Daniel J. Augello, Lisa F. Augustyn, Garrett