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  1. PRA and Risk Informed Analysis

    SciTech Connect (OSTI)

    Bernsen, Sidney A.; Simonen, Fredric A.; Balkey, Kenneth R.

    2006-01-01

    The Boiler and Pressure Vessel Code (BPVC) of the American Society of Mechanical Engineers (ASME) has introduced a risk based approach into Section XI that covers Rules for Inservice Inspection of Nuclear Power Plant Components. The risk based approach requires application of the probabilistic risk assessments (PRA). Because no industry consensus standard existed for PRAs, ASME has developed a standard to evaluate the quality level of an available PRA needed to support a given risk based application. The paper describes the PRA standard, Section XI application of PRAs, and plans for broader applications of PRAs to other ASME nuclear codes and standards. The paper addresses several specific topics of interest to Section XI. Important consideration are special methods (surrogate components) used to overcome the lack of PRA treatments of passive components in PRAs. The approach allows calculations of conditional core damage probabilities both for component failures that cause initiating events and failures in standby systems that decrease the availability of these systems. The paper relates the explicit risk based methods of the new Section XI code cases to the implicit consideration of risk used in the development of Section XI. Other topics include the needed interactions of ISI engineers, plant operating staff, PRA specialists, and members of expert panels that review the risk based programs.

  2. Linkage of PRA models. Phase 1, Results

    SciTech Connect (OSTI)

    Smith, C.L.; Knudsen, J.K.; Kelly, D.L.

    1995-12-01

    The goal of the Phase I work of the ``Linkage of PRA Models`` project was to postulate methods of providing guidance for US Nuclear Regulator Commission (NRC) personnel on the selection and usage of probabilistic risk assessment (PRA) models that are best suited to the analysis they are performing. In particular, methods and associated features are provided for (a) the selection of an appropriate PRA model for a particular analysis, (b) complementary evaluation tools for the analysis, and (c) a PRA model cross-referencing method. As part of this work, three areas adjoining ``linking`` analyses to PRA models were investigated: (a) the PRA models that are currently available, (b) the various types of analyses that are performed within the NRC, and (c) the difficulty in trying to provide a ``generic`` classification scheme to groups plants based upon a particular plant attribute.

  3. Probabilistic risk assessment course documentation. Volume 1: PRA fundamentals

    SciTech Connect (OSTI)

    Breeding, R J; Leahy, T J; Young, J

    1985-08-01

    The full range of PRA topics is presented, with a special emphasis on systems analysis and PRA applications. Systems analysis topics include system modeling such as fault tree and event tree construction, failure rate data, and human Reliability. The discussion of PRA applications is centered on past and present PRA based programs, such as WASH-1400 and the Interim Reliability Evaluation Program, as well as on some of the potential future applications of PRA. The relationship of PRA to generic safety issues such as station blackout and Anticipated Transient Without Scram (ATWS) is also discussed. In addition to system modeling, the major PRA tasks of accident process analysis, and consequence analysis are presented. An explanation of the results of these activities, and the techniques by which these results are derived, forms the basis for a discussion of these topics. An additional topic which is presented in this course is the topic of PRA management, organization, and evaluation. 84 figs., 41 tabs.

  4. Attendees - December 15-16, 2015 P&RA Technical Exchange Meeting...

    Office of Environmental Management (EM)

    15-16, 2015 P&RA Technical Exchange Meeting Attendees - December 15-16, 2015 P&RA Technical Exchange Meeting Attendees to the December 15-16, 2015 P&RA Technical Exchange Meeting....

  5. P&RA CoP Webinars | Department of Energy

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

    P&RA CoP Webinar - November 12, 2015 Webinar - Implementing Optimization in the Superfund Program, Mr. Kirby Biggs and Mr. Daniel Powell (EPA OSRTI). November 10, 2015 Webinar - ...

  6. Probabilistic risk assessment (PRA): status report and guidance for regulatory application. Draft report for comment

    SciTech Connect (OSTI)

    none,

    1984-02-01

    This document describes the current status of the methodologies used in probabilistic risk assessment (PRA) and provides guidance for the application of the results of PRAs to the nuclear reactor regulatory process. The PRA studies that have been completed or are underway are reviewed. The levels of maturity of the methodologies used in a PRA are discussed. Insights derived from PRAs are listed. The potential uses of PRA results for regulatory purposes are discussed.

  7. Advanced Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Demonstration

    SciTech Connect (OSTI)

    Curtis Smith; Steven Prescott; Tony Koonce

    2014-04-01

    A key area of the Advanced Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) strategy is the development of methodologies and tools that will be used to predict the safety, security, safeguards, performance, and deployment viability of SMRs. The goal of the SMR PRA activity will be to develop quantitative methods and tools and the associated analysis framework for assessing a variety of risks. Development and implementation of SMR-focused safety assessment methods may require new analytic methods or adaptation of traditional methods to the advanced design and operational features of SMRs. We will need to move beyond the current limitations such as static, logic-based models in order to provide more integrated, scenario-based models based upon predictive modeling which are tied to causal factors. The development of SMR-specific safety models for margin determination will provide a safety case that describes potential accidents, design options (including postulated controls), and supports licensing activities by providing a technical basis for the safety envelope. This report documents the progress that was made to implement the PRA framework, specifically by way of demonstration of an advanced 3D approach to representing, quantifying and understanding flooding risks to a nuclear power plant.

  8. DYNAMIC AND CLASSICAL PRA: A BWR SBO CASE COMPARISON

    SciTech Connect (OSTI)

    Mandelli, Diego; Smith, Curtis L; Ma, Zhegang

    2011-07-01

    As part of the Light-Water Sustainability Program (LWRS), the purpose of the Risk Informed Safety Margin Characterization (RISMC) Pathway research and development is to support plant decisions for risk-informed margin management with the aim to improve economics, reliability, and sustain the safety of current NPPs. In this paper, we describe the RISMC analysis process illustrating how mechanistic (i.e., dynamic system simulators) and probabilistic (stochastic sampling strategies) approaches are combined in a dynamic PRA fashion in order to estimate safety margins. We use the scenario of a station blackout (SBO) wherein offsite power and onsite power are lost, thereby causing a challenge to plant safety systems. We describe the RISMC approach, illustrate the station blackout modeling, and compare this with traditional risk analysis modeling for this type of accident scenario. In the RISMC approach the dataset obtained consists of set of simulation runs (performed by using codes such as RELAP5/3D) where timing and ordering of events is changed accordingly to the stochastic sampling strategy adopted. On the other side, classical PRA methods, which are based on event-tree (FT) and fault-tree (FT) structures, generate minimal cut sets and probability values associated to each ET branch. The comparison of the classical and RISMC approaches is performed not only in terms of overall core damage probability but also considering statistical differences in the actual sequence of events. The outcome of this comparison analysis shows similarities and dissimilarities between the approaches but also highlights the greater amount of information that can be generated by using the RISMC approach.

  9. Biosketches of Speakers- P&RA CoP December 2014 Technical Exchange Meeting

    Broader source: Energy.gov [DOE]

    Bio-sketches of Speakers from the Performance & Risk Assessment Community of Practice (P&RA) Technical Exchange Meeting held in Las Vegas, Nevada on December 11 & 12, 2014.

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

    Open Energy Info (EERE)

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

  11. ABS Biodiesel | Open Energy Information

    Open Energy Info (EERE)

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

  12. Minesto AB | Open Energy Information

    Open Energy Info (EERE)

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

  13. Advanced Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Technical Exchange Meeting

    SciTech Connect (OSTI)

    Curtis Smith

    2013-09-01

    During FY13, the INL developed an advanced SMR PRA framework which has been described in the report Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Detailed Technical Framework Specification, INL/EXT-13-28974 (April 2013). In this framework, the various areas are considered: Probabilistic models to provide information specific to advanced SMRs Representation of specific SMR design issues such as having co-located modules and passive safety features Use of modern open-source and readily available analysis methods Internal and external events resulting in impacts to safety All-hazards considerations Methods to support the identification of design vulnerabilities Mechanistic and probabilistic data needs to support modeling and tools In order to describe this framework more fully and obtain feedback on the proposed approaches, the INL hosted a technical exchange meeting during August 2013. This report describes the outcomes of that meeting.

  14. Methodology and application of surrogate plant PRA analysis to the Rancho Seco Power Plant: Final report

    SciTech Connect (OSTI)

    Gore, B.F.; Huenefeld, J.C.

    1987-07-01

    This report presents the development and the first application of generic probabilistic risk assessment (PRA) information for identifying systems and components important to public risk at nuclear power plants lacking plant-specific PRAs. A methodology is presented for using the results of PRAs for similar (surrogate) plants, along with plant-specific information about the plant of interest and the surrogate plants, to infer important failure modes for systems of the plant of interest. This methodology, and the rationale on which it is based, is presented in the context of its application to the Rancho Seco plant. The Rancho Seco plant has been analyzed using PRA information from two surrogate plants. This analysis has been used to guide development of considerable plant-specific information about Rancho Seco systems and components important to minimizing public risk, which is also presented herein.

  15. Development of a methodology for conducting an integrated HRA/PRA --

    SciTech Connect (OSTI)

    Luckas, W.J.; Barriere, M.T.; Brown, W.S. ); Wreathall, J. and Co., Dublin, OH ); Cooper, S.E. )

    1993-01-01

    During Low Power and Shutdown (LP S) conditions in a nuclear power plant (i.e., when the reactor is subcritical or at less than 10--15% power), human interactions with the plant's systems will be more frequent and more direct. Control is typically not mediated by automation, and there are fewer protective systems available. Therefore, an assessment of LP S related risk should include a greater emphasis on human reliability than such an assessment made for power operation conditions. In order to properly account for the increase in human interaction and thus be able to perform a probabilistic risk assessment (PRA) applicable to operations during LP S, it is important that a comprehensive human reliability assessment (HRA) methodology be developed and integrated into the LP S PRA. The tasks comprising the comprehensive HRA methodology development are as follows: (1) identification of the human reliability related influences and associated human actions during LP S, (2) identification of potentially important LP S related human actions and appropriate HRA framework and quantification methods, and (3) incorporation and coordination of methodology development with other integrated PRA/HRA efforts. This paper describes the first task, i.e., the assessment of human reliability influences and any associated human actions during LP S conditions for a pressurized water reactor (PWR).

  16. RAVEN: a GUI and an Artificial Intelligence Engine in a Dynamic PRA Framework

    SciTech Connect (OSTI)

    C. Rabiti; D. Mandelli; A. Alfonsi; J. Cogliati; R. Kinoshita; D. Gaston; R. Martineau; C. Curtis

    2013-06-01

    Increases in computational power and pressure for more accurate simulations and estimations of accident scenario consequences are driving the need for Dynamic Probabilistic Risk Assessment (PRA) [1] of very complex models. While more sophisticated algorithms and computational power address the back end of this challenge, the front end is still handled by engineers that need to extract meaningful information from the large amount of data and build these complex models. Compounding this problem is the difficulty in knowledge transfer and retention, and the increasing speed of software development. The above-described issues would have negatively impacted deployment of the new high fidelity plant simulator RELAP-7 (Reactor Excursion and Leak Analysis Program) at Idaho National Laboratory. Therefore, RAVEN that was initially focused to be the plant controller for RELAP-7 will help mitigate future RELAP-7 software engineering risks. In order to accomplish this task, Reactor Analysis and Virtual Control Environment (RAVEN) has been designed to provide an easy to use Graphical User Interface (GUI) for building plant models and to leverage artificial intelligence algorithms in order to reduce computational time, improve results, and help the user to identify the behavioral pattern of the Nuclear Power Plants (NPPs). In this paper we will present the GUI implementation and its current capability status. We will also introduce the support vector machine algorithms and show our evaluation of their potentiality in increasing the accuracy and reducing the computational costs of PRA analysis. In this evaluation we will refer to preliminary studies performed under the Risk Informed Safety Margins Characterization (RISMC) project of the Light Water Reactors Sustainability (LWRS) campaign [3]. RISMC simulation needs and algorithm testing are currently used as a guidance to prioritize RAVEN developments relevant to PRA.

  17. Comparing Simulation Results with Traditional PRA Model on a Boiling Water Reactor Station Blackout Case Study

    SciTech Connect (OSTI)

    Zhegang Ma; Diego Mandelli; Curtis Smith

    2011-07-01

    A previous study used RELAP and RAVEN to conduct a boiling water reactor station black-out (SBO) case study in a simulation based environment to show the capabilities of the risk-informed safety margin characterization methodology. This report compares the RELAP/RAVEN simulation results with traditional PRA model results. The RELAP/RAVEN simulation run results were reviewed for their input parameters and output results. The input parameters for each simulation run include various timing information such as diesel generator or offsite power recovery time, Safety Relief Valve stuck open time, High Pressure Core Injection or Reactor Core Isolation Cooling fail to run time, extended core cooling operation time, depressurization delay time, and firewater injection time. The output results include the maximum fuel clad temperature, the outcome, and the simulation end time. A traditional SBO PRA model in this report contains four event trees that are linked together with the transferring feature in SAPHIRE software. Unlike the usual Level 1 PRA quantification process in which only core damage sequences are quantified, this report quantifies all SBO sequences, whether they are core damage sequences or success (i.e., non core damage) sequences, in order to provide a full comparison with the simulation results. Three different approaches were used to solve event tree top events and quantify the SBO sequences: W process flag, default process flag without proper adjustment, and default process flag with adjustment to account for the success branch probabilities. Without post-processing, the first two approaches yield incorrect results with a total conditional probability greater than 1.0. The last approach accounts for the success branch probabilities and provides correct conditional sequence probabilities that are to be used for comparison. To better compare the results from the PRA model and the simulation runs, a simplified SBO event tree was developed with only four top events and eighteen SBO sequences (versus fifty-four SBO sequences in the original SBO model). The estimated SBO sequence conditional probabilities from the original SBO model were integrated to the corresponding sequences in the simplified SBO event tree. These results were then compared with the simulation run results.

  18. Omega-AB

    Energy Science and Technology Software Center (OSTI)

    2007-05-01

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

  19. Application of the NUREG/CR-6850 EPRI/NRC Fire PRA Methodology to a DOE Facility

    SciTech Connect (OSTI)

    Tom Elicson; Bentley Harwood; Richard Yorg; Heather Lucek; Jim Bouchard; Ray Jukkola; Duan Phan

    2011-03-01

    The application NUREG/CR-6850 EPRI/NRC fire PRA methodology to DOE facility presented several challenges. This paper documents the process and discusses several insights gained during development of the fire PRA. A brief review of the tasks performed is provided with particular focus on the following: Tasks 5 and 14: Fire-induced risk model and fire risk quantification. A key lesson learned was to begin model development and quantification as early as possible in the project using screening values and simplified modeling if necessary. Tasks 3 and 9: Fire PRA cable selection and detailed circuit failure analysis. In retrospect, it would have been beneficial to perform the model development and quantification in 2 phases with detailed circuit analysis applied during phase 2. This would have allowed for development of a robust model and quantification earlier in the project and would have provided insights into where to focus the detailed circuit analysis efforts. Tasks 8 and 11: Scoping fire modeling and detailed fire modeling. More focus should be placed on detailed fire modeling and less focus on scoping fire modeling. This was the approach taken for the fire PRA. Task 14: Fire risk quantification. Typically, multiple safe shutdown (SSD) components fail during a given fire scenario. Therefore dependent failure analysis is critical to obtaining a meaningful fire risk quantification. Dependent failure analysis for the fire PRA presented several challenges which will be discussed in the full paper.

  20. Calculation of Fire Severity Factors and Fire Non-Suppression Probabilities For A DOE Facility Fire PRA

    SciTech Connect (OSTI)

    Tom Elicson; Bentley Harwood; Jim Bouchard; Heather Lucek

    2011-03-01

    Over a 12 month period, a fire PRA was developed for a DOE facility using the NUREG/CR-6850 EPRI/NRC fire PRA methodology. The fire PRA modeling included calculation of fire severity factors (SFs) and fire non-suppression probabilities (PNS) for each safe shutdown (SSD) component considered in the fire PRA model. The SFs were developed by performing detailed fire modeling through a combination of CFAST fire zone model calculations and Latin Hypercube Sampling (LHS). Component damage times and automatic fire suppression system actuation times calculated in the CFAST LHS analyses were then input to a time-dependent model of fire non-suppression probability. The fire non-suppression probability model is based on the modeling approach outlined in NUREG/CR-6850 and is supplemented with plant specific data. This paper presents the methodology used in the DOE facility fire PRA for modeling fire-induced SSD component failures and includes discussions of modeling techniques for: Development of time-dependent fire heat release rate profiles (required as input to CFAST), Calculation of fire severity factors based on CFAST detailed fire modeling, and Calculation of fire non-suppression probabilities.

  1. Solibro AB | Open Energy Information

    Open Energy Info (EERE)

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

  2. Review results of a BWR standard plant PRA and an assessment of potential benefits from design modifications

    SciTech Connect (OSTI)

    Shiu, K.; Hanan, N.; Rubin, M.

    1985-01-01

    Brookhaven National Laboratory (BNL) has participated in the review of the GESSAR II Standard Boiling Water Reactor (BWR) Plant probabilistic risk assessment (PRA). One major objective of this review was to utilize the PRA as a tool for investigation of the relative benefits available for incorporation of various proposed modifications to the baseline design. This paper presents the findings of the BNL review and assessment of the impact upon core damage frequency from two suggested design modifications. This work was restricted to consideration of interal events only. Review results indicated that the point estimate core damage frequency of the GESSAR II plant is equal to 2.2 x 10/sup -5//reactor-year for a plant site located within the Mid-Atlantic Area Council Grid (MAAC) and 3.8 x 10/sup -5//reactor-year if the national average loss of offsite power initiator frequency is used.

  3. Interproject Service AB | Open Energy Information

    Open Energy Info (EERE)

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

  4. Arontis Solar Concentrator AB | Open Energy Information

    Open Energy Info (EERE)

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

  5. Effpower AB | Open Energy Information

    Open Energy Info (EERE)

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

  6. Sol Voltaics AB | Open Energy Information

    Open Energy Info (EERE)

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

  7. AB Tehachapi Wind Farm | Open Energy Information

    Open Energy Info (EERE)

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

  8. PV Enterprise Sweden AB | Open Energy Information

    Open Energy Info (EERE)

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

  9. Development of a methodology for conducting an integrated HRA/PRA --. Task 1, An assessment of human reliability influences during LP&S conditions PWRs

    SciTech Connect (OSTI)

    Luckas, W.J.; Barriere, M.T.; Brown, W.S.; Wreathall, J.; Cooper, S.E.

    1993-06-01

    During Low Power and Shutdown (LP&S) conditions in a nuclear power plant (i.e., when the reactor is subcritical or at less than 10--15% power), human interactions with the plant`s systems will be more frequent and more direct. Control is typically not mediated by automation, and there are fewer protective systems available. Therefore, an assessment of LP&S related risk should include a greater emphasis on human reliability than such an assessment made for power operation conditions. In order to properly account for the increase in human interaction and thus be able to perform a probabilistic risk assessment (PRA) applicable to operations during LP&S, it is important that a comprehensive human reliability assessment (HRA) methodology be developed and integrated into the LP&S PRA. The tasks comprising the comprehensive HRA methodology development are as follows: (1) identification of the human reliability related influences and associated human actions during LP&S, (2) identification of potentially important LP&S related human actions and appropriate HRA framework and quantification methods, and (3) incorporation and coordination of methodology development with other integrated PRA/HRA efforts. This paper describes the first task, i.e., the assessment of human reliability influences and any associated human actions during LP&S conditions for a pressurized water reactor (PWR).

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

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

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

  11. PIA - Savannah River Remediation Accreditation Boundary (SRR AB) |

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

    Department of Energy Remediation Accreditation Boundary (SRR AB) PIA - Savannah River Remediation Accreditation Boundary (SRR AB) PIA - Savannah River Remediation Accreditation Boundary (SRR AB) PDF icon PIA - Savannah River Remediation Accreditation Boundary (SRR AB) More Documents & Publications PIA - Savannah River Nuclear Solution IBARS Srs Site Apps. Accreditation Boundary PIA - WEB Physical Security Major Application Occupational Medical Surveillance System (OMSS) PIA, Idaho

  12. Gallivare PhotoVoltaic AB | Open Energy Information

    Open Energy Info (EERE)

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

  15. Ab initio non-relativistic spin dynamics

    SciTech Connect (OSTI)

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

    2014-12-07

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

  16. ABS_PDv14.0 beta

    Energy Science and Technology Software Center (OSTI)

    2008-07-30

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

    AND PRESSURES IN THE V-Cr SYSTEM Citation Details In-Document Search Title: AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr SYSTEM Authors: Landa, A ...

  19. Ab initio molecular orbital-configuration interaction based quantum master

    Office of Scientific and Technical Information (OSTI)

    equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems (Journal Article) | SciTech Connect Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems Citation Details In-Document Search Title: Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first

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

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

    RIN 1904-AB57 Ex parte communication DOE Meeting of June 13, 2012 Docket No. EERE- 2008-BT-STD-0005, RIN 1904-AB57 Ex parte communication DOE Meeting of June 13, 2012 ...

  1. Ab Initio NCSM/RGM For Three-Body Cluster Systems And Application...

    Office of Scientific and Technical Information (OSTI)

    Ab Initio NCSMRGM For Three-Body Cluster Systems And Application To 4He+n+n Citation Details In-Document Search Title: Ab Initio NCSMRGM For Three-Body Cluster Systems And...

  2. Ab Initio No-Core Shell Model Calculations for Light Nuclei ...

    Office of Scientific and Technical Information (OSTI)

    Ab Initio No-Core Shell Model Calculations for Light Nuclei Citation Details In-Document Search Title: Ab Initio No-Core Shell Model Calculations for Light Nuclei You are...

  3. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

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

    2012-10-20

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

  4. Ab Initio Calculations of Even Oxygen Isotopes with Chiral

    Office of Scientific and Technical Information (OSTI)

    Two-Plus-Three-Nucleon Interactions (Journal Article) | SciTech Connect Initio Calculations of Even Oxygen Isotopes with Chiral Two-Plus-Three-Nucleon Interactions Citation Details In-Document Search Title: Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two-Plus-Three-Nucleon Interactions Authors: Hergert, H. ; Binder, S. ; Calci, A. ; Langhammer, J. ; Roth, R. Publication Date: 2013-06-10 OSTI Identifier: 1102833 Type: Publisher's Accepted Manuscript Journal Name: Physical

  5. Ab initio multireference in-medium similarity renormalization group

    Office of Scientific and Technical Information (OSTI)

    calculations of even calcium and nickel isotopes (Journal Article) | SciTech Connect initio multireference in-medium similarity renormalization group calculations of even calcium and nickel isotopes Citation Details In-Document Search Title: Ab initio multireference in-medium similarity renormalization group calculations of even calcium and nickel isotopes Authors: Hergert, H. ; Bogner, S. K. ; Morris, T. D. ; Binder, S. ; Calci, A. ; Langhammer, J. ; Roth, R. Publication Date: 2014-10-23

  6. GAUSSIAN 76: An ab initio Molecular Orbital Program

    DOE R&D Accomplishments [OSTI]

    Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

    1978-01-01

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

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

    SciTech Connect (OSTI)

    Draayer, Jerry P.

    2014-09-28

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

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

    SciTech Connect (OSTI)

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

    2010-12-20

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

  9. Ab-initio study of transition metal hydrides

    SciTech Connect (OSTI)

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

    2014-04-24

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

  10. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

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

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

    Office of Scientific and Technical Information (OSTI)

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

  12. A KINE-CHEMICAL INVESTIGATION OF THE AB DOR MOVING GROUP 'STREAM' (Journal

    Office of Scientific and Technical Information (OSTI)

    Article) | SciTech Connect A KINE-CHEMICAL INVESTIGATION OF THE AB DOR MOVING GROUP 'STREAM' Citation Details In-Document Search Title: A KINE-CHEMICAL INVESTIGATION OF THE AB DOR MOVING GROUP 'STREAM' The AB Dor Moving Group consists of a 'nucleus' of {approx}10 stars at d {approx_equal} 20 pc, along with dozens of purported 'stream' members distributed across the sky. We perform a chemical and kinematic analysis of a subsample of AB Dor stream stars to test whether they constitute a

  13. Ab Initio Rational Design of New MOFs for Separations and Flue Gas Capture

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

    | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ab Initio Rational Design of New MOFs for Separations and Flue Gas Capture

  14. Ab initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

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

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ab initio Carbon Capture in Open-Site Metal Organic Frameworks

  15. Bedrock Groundwaters -- Upgradient -- 92-06a,b

    Office of Legacy Management (LM)

    09 This page intentionally left blank Bedrock Groundwaters -- Upgradient -- 92-06 a,b ____________________________________________ Analyte Unit 10/30/00 10/10/01 ____________________________________________ Field Measurements Alkalinity mg/L 189 182 Conductivity c μmhos/cm 560 560 DO c mg/L 1.4 -- ORP c mV -51 -46 pH c s.u. 7.24 7.52 Temperature c C 11.3 11.6 Turbidity c NTU 0.84 4.3 Common Ions Ca mg/L 72.8 69.3 Chloride mg/L 2.15 2.44 Fluoride μg/L 124 242 Hardness mg/L 225 214 K mg/L 1.98

  16. 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)

    2001-01-01

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

  17. 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)

    2001-01-01

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

  18. Ab initio calculations in three-body cluster systems (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Ab initio calculations in three-body cluster systems Citation Details In-Document Search Title: Ab initio calculations in three-body cluster systems In this work we briefly outline the extension of the ab initio no-core shell model/Resonating group method (NCSM/RGM) to three-body cluster states. We present the results for {sup 6}He ground state within a {sup 4}He+n+n cluster basis under this approach. Authors: Romero-Redondo, C. [1] ; Navratil, P. [2] ; Quaglioni, S. [3] +

  19. FOIA-PRA Doc.pdf

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

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

    SciTech Connect (OSTI)

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

    2014-06-10

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

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

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

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

  2. Electric Dipole Transitions Within The Ab initio No-Core Shell Model With

    Office of Scientific and Technical Information (OSTI)

    Continuum (Technical Report) | SciTech Connect Technical Report: Electric Dipole Transitions Within The Ab initio No-Core Shell Model With Continuum Citation Details In-Document Search Title: Electric Dipole Transitions Within The Ab initio No-Core Shell Model With Continuum Authors: Quaglioni, S ; Baroni, S ; Navratil, P Publication Date: 2012-10-01 OSTI Identifier: 1053666 Report Number(s): LLNL-TR-588973 DOE Contract Number: W-7405-ENG-48 Resource Type: Technical Report Research Org:

  3. Ab initio calculations of light-ion fusion reactions (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Journal Article: Ab initio calculations of light-ion fusion reactions Citation Details In-Document Search Title: Ab initio calculations of light-ion fusion reactions 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

  4. Ab initio study of neutron drops with chiral Hamiltonians (Journal Article)

    Office of Scientific and Technical Information (OSTI)

    | SciTech Connect Ab initio study of neutron drops with chiral Hamiltonians Citation Details In-Document Search Title: Ab initio study of neutron drops with chiral Hamiltonians Authors: Potter, H. D. ; Fischer, S. ; Maris, P. ; Vary, J. P. ; Binder, S. ; Calci, A. ; Langhammer, J. ; Roth, R. Publication Date: 2014-12-01 OSTI Identifier: 1197766 Grant/Contract Number: DESC0008485; FG02-87ER40371 Type: Published Article Journal Name: Physics Letters. Section B Additional Journal Information:

  5. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2

    Office of Scientific and Technical Information (OSTI)

    capture technology (Journal Article) | SciTech Connect Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Citation Details In-Document Search Title: Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2 pressure, the

  6. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report):

    Office of Scientific and Technical Information (OSTI)

    ALCF-2 Early Science Program Technical Report (Technical Report) | SciTech Connect Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Authors: Lovato, A. ; Pieper, S.C. [1] ; PHY) [2] + Show Author Affiliations (LCF) ( Publication Date: 2013-05-13 OSTI Identifier: 1079770

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

    Broader source: Energy.gov [DOE]

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

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

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Conference: Ab Initio Many-Body Calculations Of Light-Ion Reactions Citation Details In-Document Search Title: Ab Initio Many-Body Calculations Of Light-Ion Reactions × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy

  9. AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr

    Office of Scientific and Technical Information (OSTI)

    SYSTEM (Journal Article) | SciTech Connect AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr SYSTEM Citation Details In-Document Search Title: AB INITIO PHASE STABILITY AT HIGH TEMPERATURES AND PRESSURES IN THE V-Cr SYSTEM Authors: Landa, A ; Soderlind, P ; Yang, L H Publication Date: 2013-10-29 OSTI Identifier: 1116979 Report Number(s): LLNL-JRNL-645443 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Physical Review

  10. Ab Initio No-Core Shell Model Calculations for Light Nuclei (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Conference: Ab Initio No-Core Shell Model Calculations for Light Nuclei Citation Details In-Document Search Title: Ab Initio No-Core Shell Model Calculations for Light Nuclei No abstract prepared. Authors: Navratil, P Publication Date: 2007-06-23 OSTI Identifier: 920850 Report Number(s): UCRL-PROC-232457 TRN: US0802034 DOE Contract Number: W-7405-ENG-48 Resource Type: Conference Resource Relation: Conference: Presented at: International School of Physics "Enrico

  11. Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium

    Office of Scientific and Technical Information (OSTI)

    Carbonate Sesquihydrate, K2CO3*1.5H2O (Journal Article) | SciTech Connect Journal Article: Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3*1.5H2O Citation Details In-Document Search Title: Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3*1.5H2O By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with

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

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Advances in the ab initio description of nuclear three-cluster systems Citation Details In-Document Search Title: Advances in the ab initio description of nuclear three-cluster systems Authors: Redondo, C R ; Quaglioni, S ; Navratil, P ; Hupin, G Publication Date: 2015-08-25 OSTI Identifier: 1234622 Report Number(s): LLNL-PROC-676587 DOE Contract Number: AC52-07NA27344 Resource Type: Conference Resource Relation: Conference: Presented at: 21st International

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

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Advances in the ab initio description of nuclear three-cluster systems Citation Details In-Document Search Title: Advances in the ab initio description of nuclear three-cluster systems × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy

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

    Office of Scientific and Technical Information (OSTI)

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

  15. 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)

    1997-01-01

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

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

    Energy Savers [EERE]

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

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

    SciTech Connect (OSTI)

    Quaglioni, S; Navratil, P

    2008-12-17

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

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

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

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

    2015-01-23

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

  19. Ab Initio Coupled-Cluster Effective Interactions for the Shell Model:

    Office of Scientific and Technical Information (OSTI)

    Application to Neutron-Rich Oxygen and Carbon Isotopes (Journal Article) | SciTech Connect Coupled-Cluster Effective Interactions for the Shell Model: Application to Neutron-Rich Oxygen and Carbon Isotopes Citation Details In-Document Search Title: Ab Initio Coupled-Cluster Effective Interactions for the Shell Model: Application to Neutron-Rich Oxygen and Carbon Isotopes Authors: Jansen, G. R. ; Engel, J. ; Hagen, G. ; Navratil, P. ; Signoracci, A. Publication Date: 2014-10-03 OSTI

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

    SciTech Connect (OSTI)

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

    2011-05-05

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

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

    SciTech Connect (OSTI)

    Geng, Hua Y.

    2015-02-15

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

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

    SciTech Connect (OSTI)

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

    2006-01-01

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    SciTech Connect (OSTI)

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

    2015-02-10

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

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

    SciTech Connect (OSTI)

    Matthew Neurock; David A. Walthall

    2006-05-07

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

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

    SciTech Connect (OSTI)

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

    1993-01-01

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

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

    SciTech Connect (OSTI)

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

    2013-12-15

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

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

    SciTech Connect (OSTI)

    David S. Sholl

    2003-09-25

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

  9. Ab Initio Many-Body Calculations of Deuteron-4He Scattering And 6Li States

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Calculations of Deuteron-4He Scattering And 6Li States Citation Details In-Document Search Title: Ab Initio Many-Body Calculations of Deuteron-4He Scattering And 6Li States Authors: Quaglioni, S ; Navratil, P Publication Date: 2011-02-08 OSTI Identifier: 1118007 Report Number(s): LLNL-JRNL-469878 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Phisical Review C, na, na, April 14, 2011, pp. 04460

  10. Ab-initio study of high temperature lattice dynamics of BCC zirconium (?-Zr) and uranium (?-U)

    SciTech Connect (OSTI)

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

    2014-04-24

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

  11. Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

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

    Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Previous Next List A. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Nat Chem 4, 810-816 (2012) DOI: 10.1038/NCHEM.1432 no alt info Abstract During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case,

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

    SciTech Connect (OSTI)

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

    2015-04-14

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

  13. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

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

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

    SciTech Connect (OSTI)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-28

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

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

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

    Baptiste Dafflon

    2015-04-07

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

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

    SciTech Connect (OSTI)

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

    1995-03-16

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

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

    SciTech Connect (OSTI)

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

    2014-09-14

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

  18. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

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

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

    SciTech Connect (OSTI)

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

    2014-06-21

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

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

    SciTech Connect (OSTI)

    David S. Sholl

    2004-09-25

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

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

    SciTech Connect (OSTI)

    David S. Sholl

    2006-03-05

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

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

    SciTech Connect (OSTI)

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

    2011-09-15

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

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

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

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

    2014-12-11

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

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

    SciTech Connect (OSTI)

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

    2014-05-14

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

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

    SciTech Connect (OSTI)

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

    2014-05-15

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

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

    SciTech Connect (OSTI)

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

    2008-08-01

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

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

    SciTech Connect (OSTI)

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

    2015-06-15

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

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

    SciTech Connect (OSTI)

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

    2007-03-01

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

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

    SciTech Connect (OSTI)

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

    1980-01-01

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

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

    SciTech Connect (OSTI)

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

    2014-04-10

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

  11. Loss of spent fuel pool cooling PRA: Model and results

    SciTech Connect (OSTI)

    Siu, N.; Khericha, S.; Conroy, S.; Beck, S.; Blackman, H.

    1996-09-01

    This letter report documents models for quantifying the likelihood of loss of spent fuel pool cooling; models for identifying post-boiling scenarios that lead to core damage; qualitative and quantitative results generated for a selected plant that account for plant design and operational practices; a comparison of these results and those generated from earlier studies; and a review of available data on spent fuel pool accidents. The results of this study show that for a representative two-unit boiling water reactor, the annual probability of spent fuel pool boiling is 5 {times} 10{sup {minus}5} and the annual probability of flooding associated with loss of spent fuel pool cooling scenarios is 1 {times} 10{sup {minus}3}. Qualitative arguments are provided to show that the likelihood of core damage due to spent fuel pool boiling accidents is low for most US commercial nuclear power plants. It is also shown that, depending on the design characteristics of a given plant, the likelihood of either: (a) core damage due to spent fuel pool-associated flooding, or (b) spent fuel damage due to pool dryout, may not be negligible.

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

    SciTech Connect (OSTI)

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

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

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

    SciTech Connect (OSTI)

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

    2014-10-28

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

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

    SciTech Connect (OSTI)

    Chen Shilu; Fang Weihai

    2009-08-07

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

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

    SciTech Connect (OSTI)

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

    2014-02-21

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

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

    SciTech Connect (OSTI)

    McCarthy, Kyle; Wilhelm, Ronald J.

    2014-10-01

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

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

    SciTech Connect (OSTI)

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

    2014-12-28

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

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

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

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

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

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

    SciTech Connect (OSTI)

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

    2014-04-28

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

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

    SciTech Connect (OSTI)

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

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 04000 cm{sup ?1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

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

    SciTech Connect (OSTI)

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

    2006-11-15

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

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

    SciTech Connect (OSTI)

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

    2014-12-14

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

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

    SciTech Connect (OSTI)

    Gratt, L.B.; Levin, L.

    1997-12-31

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

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

    SciTech Connect (OSTI)

    Alam, Todd M.; Pearce, Charles Joseph

    2015-06-28

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

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

    SciTech Connect (OSTI)

    Matthew Neurock; Siddharth Chopra

    2003-09-11

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

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    SciTech Connect (OSTI)

    Sun, Hongyan; Vaghjiani, Ghanshyam G.

    2015-05-26

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH2 group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C2v symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the formation of (NO2 + H2O) to be the major decomposition path. Furthermore, we provide fundamental interpretations for the experimental results of Klaptke et al. [Combust. Flame 139, 358366 (2004)] regarding the thermal stability of MNB and DNB, and their decomposition products. Notably, a fundamental understanding of fuel stability, decomposition mechanism, and key reactions leading to ignition is essential in the design and manipulation of molecular systems for the development of new energetic materials for advanced propulsion applications.

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

    SciTech Connect (OSTI)

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

    2015-05-28

    Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 , due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV? Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH{sub 2} group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C{sub 2v} symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via RiceRamspergerKasselMarcus/multi-well master equation simulations, the results of which reveal the formation of (NO{sub 2} + H{sub 2}O) to be the major decomposition path. Furthermore, we provide fundamental interpretations for the experimental results of Klaptke et al. [Combust. Flame 139, 358366 (2004)] regarding the thermal stability of MNB and DNB, and their decomposition products. Notably, a fundamental understanding of fuel stability, decomposition mechanism, and key reactions leading to ignition is essential in the design and manipulation of molecular systems for the development of new energetic materials for advanced propulsion applications.

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

    SciTech Connect (OSTI)

    Matthew Neurock

    2006-09-11

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

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

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Calculation of the 7Be(p,g)8B Radiative Capture Citation Details In-Document Search Title: Ab Initio Many-Body Calculation of the 7Be(p,g)8B Radiative Capture Authors: Navratil, P ; Roth, R ; Quaglioni, S Publication Date: 2011-05-23 OSTI Identifier: 1122228 Report Number(s): LLNL-JRNL-484916 DOE Contract Number: W-7405-ENG-48 Resource Type: Journal Article Resource Relation: Journal Name: Physics Letters B, vol. 704, na, September 22, 2011, pp.

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

    SciTech Connect (OSTI)

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

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

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

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

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

    2015-10-02

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

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

    SciTech Connect (OSTI)

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

    2014-03-28

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

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

    SciTech Connect (OSTI)

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

    2014-09-14

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

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

    SciTech Connect (OSTI)

    Aliano, Antonio; Catellani, Alessandra; Cicero, Giancarlo

    2011-11-21

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

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

    SciTech Connect (OSTI)

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

    2014-05-19

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

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

    SciTech Connect (OSTI)

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

    2011-03-14

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

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

    SciTech Connect (OSTI)

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

    2014-12-11

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

  20. 2MASS 22344161+4041387AB: A WIDE, YOUNG, ACCRETING, LOW-MASS BINARY IN THE LkH{alpha}233 GROUP

    SciTech Connect (OSTI)

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

    2009-05-20

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

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

    SciTech Connect (OSTI)

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

    2014-08-07

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

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

    SciTech Connect (OSTI)

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

    2011-03-31

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

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

    SciTech Connect (OSTI)

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

    2011-01-01

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

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

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

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

    2014-10-20

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

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

    SciTech Connect (OSTI)

    Hackett, Micah J.; Was, Gary S.

    2008-07-01

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

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

    SciTech Connect (OSTI)

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

    2014-02-15

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

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

    SciTech Connect (OSTI)

    Veals, Jeffrey D.; Thompson, Donald L.

    2014-04-21

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

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

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

    Baptiste Dafflon

    2015-04-07

    Low-altitude remote sensing dataset including DEM and RGB mosaic for AB (July 13 2013) and L2 corridor (July 21 2013).Processing flowchart for each corridor:Ground control points (GCP, 20.3 cm square white targets, every 20 m) surveyed with RTK GPS. Acquisition of RGB pictures using a Kite-based platform. Structure from Motion based reconstruction using hundreds of pictures and GCP coordinates. Export of DEM and RGB mosaic in geotiff format (NAD 83, 2012 geoid, UTM zone 4 north) with pixel resolution of about 2 cm, and x,y,z accuracy in centimeter range (less than 10 cm). High-accuracy and high-resolution inside GCPs zone for L2 corridor (500x20m), AB corridor (500x40) DEM will be updated once all GCPs will be measured. Only zones between GCPs are accurate although all the mosaic is provided.

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

    SciTech Connect (OSTI)

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

    2006-01-27

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

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

    SciTech Connect (OSTI)

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

    2008-03-06

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

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

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

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

    2016-02-16

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

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

    SciTech Connect (OSTI)

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

    2013-04-10

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

  13. abs.published.pdf

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

  14. abs.submitted.pdf

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

  15. oganesian1_ab

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

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

  16. abs_tamu.dvi

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

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

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

    SciTech Connect (OSTI)

    Ribeiro, M.

    2015-06-21

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

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

    SciTech Connect (OSTI)

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  19. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +}

    SciTech Connect (OSTI)

    Li, Y. Q.; Zhang, P. Y.; Han, K. L.

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH{sub 2}{sup +} by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH{sup +}(X{sup 1}Σ{sup +})+H({sup 2}S)→C{sup +}({sup 2}P)+H{sub 2}(X{sup 1}Σ{sub g}{sup +}) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C{sup +}/H containing systems.

  20. The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

    SciTech Connect (OSTI)

    Brehm, John A. Bennett, Joseph W.; Schoenberg, Michael Rutenberg; Grinberg, Ilya; Rappe, Andrew M.

    2014-06-14

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

  1. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

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

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore » B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  2. RESOLVED NEAR-INFRARED SPECTROSCOPY OF WISE J104915.57-531906.1AB: A FLUX-REVERSAL BINARY AT THE L DWARF/T DWARF TRANSITION

    SciTech Connect (OSTI)

    Burgasser, Adam J.; Sheppard, Scott S.; Luhman, K. L.

    2013-08-01

    We report resolved near-infrared spectroscopy and photometry of the recently identified brown dwarf binary WISE J104915.57-531906.1AB, located 2.02 {+-} 0.15 pc from the Sun. Low-resolution spectral data from Magellan/FIRE and IRTF/SpeX reveal strong H{sub 2}O and CO absorption features in the spectra of both components, while the secondary also exhibits weak CH{sub 4} absorption at 1.6 {mu}m and 2.2 {mu}m. Spectral indices and comparison to low-resolution spectral standards indicate component types of L7.5 and T0.5 {+-} 1, the former consistent with the optical classification of the primary. Both sources also have unusually red spectral energy distributions for their spectral types, which we attribute to enhanced condensate opacity (thick clouds). Relative photometry reveals a flux reversal between the J and K bands, with the T dwarf component being brighter in the 0.95-1.3 {mu}m region ({Delta}J = -0.31 {+-} 0.05). As with other L/T transition binaries, this reversal likely reflects the depletion of condensate opacity in the T dwarf, with the contrast enhanced by the thick clouds present in the photosphere of the L dwarf primary. The 1 {mu}m flux from the T dwarf most likely emerges from gaps in its cloud layer, as suggested by the significant optical variability detected from this source by Gillon et al. Component mass measurements of the WISE J1049-5319AB system through astrometric and component radial velocity monitoring may resolve the current debate as to whether the loss of photospheric condensate clouds at the L dwarf/T dwarf boundary is a slow or rapid process, a conceivable endeavor given its proximity, brightness, small separation (3.1 {+-} 0.3 AU), and reasonable orbital period (20-30 yr)

  3. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=Li–Cs;B=Sr, Ba)

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

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer themore »B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.« less

  4. Validation and verification plan for safety and PRA codes. Revision 1

    SciTech Connect (OSTI)

    Ades, M.J.; Crowe, R.D.; Toffer, H.

    1991-04-01

    This report discusses a verification and validation (V&V) plan for computer codes used for safety analysis and probabilistic risk assessment calculations. The present plan fulfills the commitments by Westinghouse Savannah River Company (WSRC) to the Department of Energy Savannah River Office (DOE-SRO) to bring the essential safety analysis and probabilistic risk assessment codes in compliance with verification and validation requirements.

  5. Microsoft PowerPoint - P&RA CoP EPA optimization Biggs final...

    Office of Environmental Management (EM)

    leveraging program expertise * Other programs adapting * Office of Underground Storage Tanks: 7 Tribal Sites * RCRA-LEAN RFI * Region-lead Optimization * Provide access to...

  6. Microsoft Word - P&RA CoP Techncial Exchange Final Agenda

    Office of Environmental Management (EM)

    Programs 8:00 -8:45 am Cementitious Barrier Partnership Program Update, Dr. Kevin Brown (Vanderbilt) 8:45 - 9:15 am Summary of NWTRB Deep Borehole Disposal Workshop, Dr. Bret...

  7. Microsoft Word - PRA CoP Techncial Exchange Draft Agenda 2015...

    Office of Environmental Management (EM)

    Building 10:30 am - 11:15 pm Approaches for Uncertainty Quantification and Sensitivity Analysis, Dr. Matt Kozak (INTERA) 11:15 am - 12:00 pm Use of Performance and Risk...

  8. Performance & Risk Assessment Community of Practice (P&RA CoP...

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

    consistently and to high standards. DOE EM sponsored the Performance Assessment Community of Practice in 2009, to: a) provide means to address consistency early and...

  9. Microsoft Word - 2013-12-12 P&RA CoP Webinar_121113

    Office of Environmental Management (EM)

    2, 2015, Thursday, 1:00 am to 3:00 pm EDT Agenda 1:00 - 1:05 am Introduction (Dr. Ming Zhu, DOE EM) 1:05 am - 2:55 pm Presentation - Implementing Optimization in the Superfund...

  10. Microsoft Word - 2013-12-12 P&RA CoP Webinar_121113

    Office of Environmental Management (EM)

    0, 2015, Tuesday, 1:00 am to 3:00 pm EDT Agenda 1:00 - 1:05 am Introduction (Dr. Ming Zhu, DOE EM) 1:05 am - 2:55 pm Presentation - Congressionally Mandated Review of the Use Of...

  11. P&RA CoP TE Mtg Attendees.xlsx

    Office of Environmental Management (EM)

    EM 74 Humphries, Ginger SRNS 75 Krenzien, Susan Navarro 76 Mallick, Pramod DOE EM 77 Moore, Beth DOE EM 78 Parks, Leah 79 Proehl, Gerhard IAEA 80 Richards, Jon EPA Region 4 81...

  12. Microsoft Word - 2015-05-20 PRA CoP Webinar Agenda

    Office of Environmental Management (EM)

    Proposed Guidance for Conducting Technical Analyses for 10 CFR Part 61 (Christopher Grossman, U.S. Nuclear Regulatory Commission). Time will be allotted for questions and...

  13. A methodology for generating dynamic accident progression event trees for level-2 PRA

    SciTech Connect (OSTI)

    Hakobyan, A.; Denning, R.; Aldemir, T. [Ohio State Univ., Nuclear Engineering Program, 650 Ackerman Road, Columbus, OH 43202 (United States); Dunagan, S.; Kunsman, D. [Sandia National Laboratory, Albuquerque, NM 87185 (United States)

    2006-07-01

    Currently, the development and analysis of Accident Progression Event Trees (APETs) are performed in a manner that is computationally time consuming, difficult to reproduce and also can be phenomenologically inconsistent. A software tool (ADAPT) is described for automated APET generation using the concept of dynamic event trees. The tool determines the branching times from a severe accident analysis code based on user specified criteria for branching. It assigns user specified probabilities to every branch, tracks the total branch probability, and truncates branches based on the given pruning/truncation rules to avoid an unmanageable number of scenarios. While the software tool could be applied to any systems analysis code, the MELCOR code is used for this illustration. A case study is presented involving station blackout with the loss of auxiliary feedwater system for a pressurized water reactor. (authors)

  14. P&RA CoP TE Mtg Attendees List _2014-12-23.xlsx

    Office of Environmental Management (EM)

    DOE EM 51 David Ward DOE EM 52 Bill Wilborn DOE NFO 53 Ed Winner Kentucky State DEP 54 John Wong Nevada State DEP 55 Ming Ye Florida State University 56 Vefa Yucel NSTec 57...

  15. Microsoft Word - 2013-12-12 P&RA CoP Webinar_121113

    Office of Environmental Management (EM)

    National Laboratories Steve ThomasKent Rosenberger Savannah River Remediation Stewart Walker EPA, HQ Cheryl WhalenDib Goswami State of Washington, Department of Ecology Ed Winner...

  16. Microsoft Word - 2013-12-12 P&RA CoP Webinar_121113

    Office of Environmental Management (EM)

    Steve ThomasKent Rosenberger Savannah River Remediation Stewart Walker EPA HQ Cheryl WhalenDib Goswami State of Washington, Department of Ecology Ed WinnerTodd Mullins...

  17. Performance & Risk Assessment Community of Practice (P&RA CoP...

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

    pacop) April 13-14, 2010: Richland, WA (http:srnl.doe.govcopexchange2010pacop.htm) May 25-26, 2011: Atlanta. GA (http:srnl.doe.govcopexchange2011pacop.htm) December...

  18. U.S. NRC CONFIRMATORY LEVEL 1 PRA SUCCESS CRITERIA ACTIVITIES

    SciTech Connect (OSTI)

    Donald Helton; Hossein Esmaili; Robert Buell

    2011-03-01

    The U.S. Nuclear Regulatory Commissions standardized plant analysis risk (SPAR) models are used to support a number of risk-informed initiatives. The fidelity and realism of these models are ensured through a number of processes including cross-comparison with industry models, review and use by a wide range of technical experts, and confirmatory analysis. This paper will describe a key activity in the latter arena. Specifically, this paper will describe MELCOR analyses performed to augment the technical basis for confirming or modifying specific success criteria of interest. The analyses that will be summarized provide the basis for confirming or changing success criteria in a specific 3-loop pressurized-water reactor and a Mark-I boiling-water reactor. Initiators that have been analyzed include loss-of-coolant accidents, loss of main feedwater, spontaneous steam generator tube rupture, inadvertent opening of a relief valve at power, and station blackout. For each initiator, specific aspects of the accident evolution are investigated via a targeted set of calculations (3 to 22 distinct accident analyses per initiator). Further evaluation is ongoing to extend the analyses conclusions to similar plants (where appropriate), with consideration of design and modeling differences on a scenario-by-scenario basis. This paper will also describe future plans.

  19. A comparative ab initio study of superconductivity in the body centered tetragonal YC{sub 2} and LaC{sub 2}

    SciTech Connect (OSTI)

    Ttnc, H. M.; Srivastava, G. P.

    2015-04-21

    Ab initio studies of the electronic band structure and phonon dispersion relations, using the planewave pseudopotential method and the density functional theory, have been made for the superconducting materials YC{sub 2} and LaC{sub 2}. Differences in the phonon spectrum and density of states both in the acoustical and optical ranges between these materials are investigated and discussed. By integrating the Eliashberg spectral function ?{sup 2}F(?), the average electron-phonon coupling parameter is found to be ??=?0.55 for YC{sub 2} and 0.54 for LaC{sub 2}, indicating these to be weak-coupling BCS superconductors. It is established that about 60% of ? is contributed by acoustic phonons in both materials. Using a reasonable value of ?{sup *?}=?0.13 for the effective Coulomb repulsion parameter, the superconducting critical temperature T{sub c} is found to be 3.81?K for YC{sub 2} and 2.44?K for LaC{sub 2}, in good agreement with values reported from experimental measurements.

  20. Simulations of the quart (101-bar1)/water interface: A comparison of classical force fields, ab initi molecular dynamics, and x-ray reflectivity experiments.

    SciTech Connect (OSTI)

    Skelton, Adam; Fenter, Paul; Kubicki, James D.; Wesolowski, David J; Cummings, Peter T

    2011-01-01

    Classical molecular dynamics (CMD) simulations of the (1011) surface of quartz interacting with bulk liquid water are performed using three different classical force fields, Lopes et al., ClayFF, and CHARMM water contact angle (CWCA), and compared to ab initio molecular dynamics (AIMD) and X-ray reflectivity (XR) results. The axial densities of the water and surface atoms normal to the surface are calculated and compared to previous XR experiments. Favorable agreement is shown for all the force fields with respect to the position of the water atoms. Analyses such as the radial distribution functions between water and hydroxyl atoms and the average cosine of the angle between the water dipole vector and the normal of the surface are also calculated for each force field. Significant differences are found between the different force fields from such analyses, indicating differing descriptions of the structured water in the near vicinity of the surface. AIMD simulations are also performed to obtain the water and hydroxyl structure for comparison among the predictions of the three classical force fields to better understand which force field is most accurate. It is shown that ClayFF exhibits the best agreement with the AIMD simulations for water hydroxyl radial distribution functions, suggesting that ClayFF treats the hydrogen bonding more accurately.

  1. AB INITIO EQUATIONS OF STATE FOR HYDROGEN (H-REOS.3) AND HELIUM (He-REOS.3) AND THEIR IMPLICATIONS FOR THE INTERIOR OF BROWN DWARFS

    SciTech Connect (OSTI)

    Becker, Andreas; Lorenzen, Winfried; Schttler, Manuel; Redmer, Ronald; Fortney, Jonathan J.; Nettelmann, Nadine

    2015-01-01

    We present new equations of state (EOSs) for hydrogen and helium covering a wide range of temperatures from 60 K to 10{sup 7} K and densities from 10{sup 10} g cm{sup 3} to 10{sup 3} g cm{sup 3}. They include an extended set of ab initio EOS data for the strongly correlated quantum regime with an accurate connection to data derived from other approaches for the neighboring regions. We compare linear mixing isotherms based on our EOS tables with available real mixture data. A first important astrophysical application of this new EOS data is the calculation of interior models for Jupiter and comparison with recent results. Second, mass-radius relations are calculated for Brown Dwarfs (BDs) which we compare with predictions derived from the widely used EOS of Saumon, Chabrier, and van Horn. Furthermore, we calculate interior models for typical BDs with different masses, namely, Corot-3b, Gliese-229b, and Corot-15b, and the giant planet KOI-889b. The predictions for the central pressures and densities differ by up to 10% dependent on the EOS used. Our EOS tables are made available in the supplemental material of this paper.

  2. Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

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

    Xin, Xukai; Li, Bo; Jung, Jaehan; Yoon, Young Jun; Biswas, Rana; Lin, Zhiqun

    2014-07-24

    Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes on localized orbitalmore » basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO2 occurring via the strong bonding between the conduction bands of QDs and TiO2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.« less

  3. Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

    SciTech Connect (OSTI)

    Pi, Xiaodong; Ni, Zhenyi; Yang, Deren E-mail: christophe.delerue@isen.fr; Delerue, Christophe E-mail: christophe.delerue@isen.fr

    2014-11-21

    In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs.

  4. WEATHER ON THE NEAREST BROWN DWARFS: RESOLVED SIMULTANEOUS MULTI-WAVELENGTH VARIABILITY MONITORING OF WISE J104915.57531906.1AB

    SciTech Connect (OSTI)

    Biller, Beth A.; Crossfield, Ian J. M.; Mancini, Luigi; Ciceri, Simona; Kopytova, Taisiya G.; Bonnefoy, Mickal; Deacon, Niall R.; Schlieder, Joshua E.; Buenzli, Esther; Brandner, Wolfgang; Bailer-Jones, Coryn A. L.; Henning, Thomas; Goldman, Bertrand; Southworth, John; Allard, France; Homeier, Derek; Freytag, Bernd; Greiner, Jochen

    2013-11-20

    We present two epochs of MPG/ESO 2.2m GROND simultaneous six-band (r'i'z' JHK) photometric monitoring of the closest known L/T transition brown dwarf binary WISE J104915.57531906.1AB. We report here the first resolved variability monitoring of both the T0.5 and L7.5 components. We obtained 4 hr of focused observations on the night of 2013 April 22 (UT), as well as 4 hr of defocused (unresolved) observations on the night of 2013 April 16 (UT). We note a number of robust trends in our light curves. The r' and i' light curves appear to be anti-correlated with z' and H for the T0.5 component and in the unresolved light curve. In the defocused dataset, J appears correlated with z' and H and anti-correlated with r' and i', while in the focused dataset we measure no variability for J at the level of our photometric precision, likely due to evolving weather phenomena. In our focused T0.5 component light curve, the K band light curve displays a significant phase offset relative to both H and z'. We argue that the measured phase offsets are correlated with atmospheric pressure probed at each band, as estimated from one-dimensional atmospheric models. We also report low-amplitude variability in i' and z' intrinsic to the L7.5 component.

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

    SciTech Connect (OSTI)

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

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitation on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.

  6. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

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

    Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

    2016-02-01

    In this study, comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons <0,0,12,0> is dominant, and in the Cu-rich one the distorted icosahedral orders, especially <0,2,8,2> and <0,2,8,1>, are prominent. And the <0,2,8,2> polyhedra in Cu50Zr45Al5 MG mainly originate from Al-centeredmore » clusters, while the <0,0,12,0> in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.« less

  7. Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

    SciTech Connect (OSTI)

    Xin, Xukai; Li, Bo; Jung, Jaehan; Yoon, Young Jun; Biswas, Rana; Lin, Zhiqun

    2014-07-24

    Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes on localized orbital basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO2 occurring via the strong bonding between the conduction bands of QDs and TiO2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.

  8. Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

    SciTech Connect (OSTI)

    Bankura, Arindam; Chandra, Amalendu

    2015-01-28

    The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water layer confined between two graphene sheets at room temperature are investigated through ab initio and quantum-classical simulations. The excess proton is found to be mostly solvated as an Eigen cation where the hydronium ion donates three hydrogen bonds to the neighboring water molecules. In the solvation shell of the hydronium ion, the three coordinated water molecules with two donor hydrogen bonds are found to be properly presolvated to accept a proton. Although no hydrogen bond needs to be broken for transfer of a proton to such presolvated water molecules from the hydronium ion, the PT rate is still found to be not as fast as it is for one-dimensional chains. Here, the PT is slowed down as the probability of finding a water with two donor hydrogen bonds in the solvation shell of the hydronium ion is found to be only 25%-30%. The hydroxide ion is found to be solvated mainly as a complex anion where it accepts four H-bonds through its oxygen atom and the hydrogen atom of the hydroxide ion remains free all the time. Here, the presolvation of the hydroxide ion to accept a proton requires that one of its hydrogen bonds is broken and the proton comes from a neighboring water molecule with two acceptor and one donor hydrogen bonds. The coordination number reduction by breaking of a hydrogen bond is a slow process, and also the population of water molecules with two acceptor and one donor hydrogen bonds is only 20%-25% of the total number of water molecules. All these factors together tend to slow down the hydroxide ion migration rate in two-dimensional water layers compared to that in three-dimensional bulk water.

  9. Microsoft Word - GLotay_abs

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

    Cyclotron Colloquium, Tuesday, March 2, 2010 at 3:45 pm "Determining the stellar origin of the cosmic γ-ray emitting nucleus 26 Al" Dr. Gavin Lotay University of Edinburgh, Edinburgh, UK Abstract: Radioactive species produced in stellar interiors represent potential sources of cosmic γ rays. During the last decade, a new generation of telescopes has allowed for the observation of several cosmic γ-ray emitters throughout the interstellar medium (ISM), providing a versatile tool for

  10. Scholten_abs_2012.pdf

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

    such as causality, relating the real and imaginary parts through a causal dispersion relation, and unitarity. In addition low-energy theorems should be obeyed at...

  11. Suncore AB | Open Energy Information

    Open Energy Info (EERE)

    Zip: 912 32 Sector: Solar Product: Developing a polymer-based solar thermal collector for water heating, intended to reduce the materials cost of solar passive systems. References:...

  12. The thermal decomposition of NH{sub 2}OH and subsequent reactions : ab initio transition state theory and reflected shock tube experiments.

    SciTech Connect (OSTI)

    Klippenstein, S. J.; Harding, L. B.; Ruscic, B.; Sivaramakrishnan, R.; Srinivasan, N. K.; Su, M.-C.; Michael, J. V.; Chemical Sciences and Engineering Division; Sonoma State Univ.

    2009-01-01

    Primary and secondary reactions involved in the thermal decomposition of NH{sub 2}OH are studied with a combination of shock tube experiments and transition state theory based theoretical kinetics. This coupled theory and experiment study demonstrates the utility of NH{sub 2}OH as a high temperature source of OH radicals. The reflected shock technique is employed in the determination of OH radical time profiles via multipass electronic absorption spectrometry. O-atoms are searched for with atomic resonance absorption spectrometry. The experiments provide a direct measurement of the rate coefficient, k{sub 1}, for the thermal decomposition of NH{sub 2}OH. Secondary rate measurements are obtained for the NH{sub 2} + OH (5a) and NH{sub 2}OH + OH (6a) abstraction reactions. The experimental data are obtained for temperatures in the range from 1355 to 1889 K and are well represented by the respective rate expressions: log[k/(cm{sup 3} molecule{sup -1} s{sup -1})] = (?10.12 {+-} 0.20) + (?6793 {+-} 317 K/T) (k{sub 1}); log[k/(cm{sup 3} molecule{sup -1} s{sup -1})] = (?10.00 {+-} 0.06) + (?879 {+-} 101 K/T) (k{sub 5a}); log[k/(cm{sup 3} molecule{sup -1} s{sup -1})] = (?9.75 {+-} 0.08) + (?1248 {+-} 123 K/T) (k{sub 6a}). Theoretical predictions are made for these rate coefficients as well for the reactions of NH{sub 2}OH + NH{sub 2}, NH{sub 2}OH + NH, NH + OH, NH{sub 2} + NH{sub 2}, NH{sub 2} + NH, and NH + NH, each of which could be of secondary importance in NH{sub 2}OH thermal decomposition. The theoretical analyses employ a combination of ab initio transition state theory and master equation simulations. Comparisons between theory and experiment are made where possible. Modest adjustments of predicted barrier heights (i.e., by 2 kcal/mol or less) generally yield good agreement between theory and experiment. The rate coefficients obtained here should be of utility in modeling NO{sub x} in various combustion environments.

  13. Theoretical studies of the reactions H + CH [yields] C + H[sub 2] and C + H[sub 2] [yields] CH[sub 2] using an ab ini global ground-state potential surface for CH[sub 2

    SciTech Connect (OSTI)

    Harding, L.B. ); Guadagnini, R.; Schatz, G.C. )

    1993-05-27

    Ab initio, multireference, configuration interaction (CI) calculations have been used to characterize the ground-state potential surface of methylene. The calculations employ a full-valence complete-active-space reference wave function and a (4s,3p,2d,If/3s,2p,1d) basis set. The calculations were carried out at approximately 6000 points, and the resulting energies were fit to a many-body expansion including conical intersections between the [sup 3]B[sub 1] and [sup 3]A[sub 2] states for C[sub 2v] geometries and between the [sup 3]II and [sup 3][Sigma][sup [minus

  14. A nine-dimensional ab initio global potential energy surface for the H{sub 2}O{sup +} + H{sub 2} → H{sub 3}O{sup +} + H reaction

    SciTech Connect (OSTI)

    Li, Anyang; Guo, Hua

    2014-06-14

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm{sup −1}. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H{sub 4}O{sup +} well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H{sub 2}O{sup +} rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H{sub 2}O{sup +} reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

  15. Comparison of Integrated Safety Analysis (ISA) and Probabilistic Risk Assessment (PRA) for Fuel Cycle Facilities, 2/17/11

    Broader source: Energy.gov [DOE]

    During the 580th meeting of the Advisory Committee on Reactor Safeguards (ACRS), February10-12, 2011, we reviewed the staff’s white paper, “A Comparison of Integrated Safety Analysisand...

  16. 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.; Sun, M. T.

    2013-10-21

    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}Σ{sub g}{sup +})(ν=0,j=0)→NH(a{sup 1}Δ)+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.

  17. 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; Xu Wenwu

    2013-05-07

    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.

  18. 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)

    2014-10-28

    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.

  19. Microsoft Word - Abriola_abs_2012

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

    IAEA's Coordinated Research Project (CRP) on beta-delayed neutron emission Dr. Daniel Abriola International Atomic Energy Agency, Vienna, Austria Beta-delayed neutron emission is a decay mode relevant not only in the field of nuclear reactor technology, but also in nuclear theory and astrophysics. The IAEA has been promoting studies of this decay mode for considerable time now. In this continued effort, a consultants' meeting was recently held at the IAEA in Vienna, from 10-12 October 2011 [1].

  20. Microsoft Word - Abs-Lie-Wen_Chen

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

    2, at 3:45 pm "Probing the Nuclear Symmetry Energy with Heavy-Ion Reactions and Neutron Skin Thickness of Heavy Nuclei" Professor Lie-Wen Chen Institute of Nuclear, Particle, Astronomy and Cosmology (INPAC) and Department of Physics, Shanghai Jiao Tong University, Shanghai, China Heavy-ion reactions induced by neutron-rich nuclei and the neutron skin thickness of heavy nuclei provide a unique means to investigate the equation of state of isospin asymmetric nuclear matter, especially

  1. Microsoft Word - Abs_Talmi_2011

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

    nuclear shell model - older than 60 years Professor Igal Talmi Weizmann Institute of Science, Rehovot, Israel Abstract The shell model, introduced more than 60 years ago, has been the standard model for analyzing and calculating nuclear observables. In this model, nucleons move independently in a common central potential well. This has been difficult to reconcile with the rather strong and short ranged interaction between free nucleons. Calculations of energy levels of nuclei have been

  2. Microsoft Word - Choudhury_abs2

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

    Scission α-particle Emission in Fission Dr. R.K.Choudhury Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai, India Abstract Experimental studies have shown that nuclear fission is a slow process and it involves complex dynamical evolution of a nucleus into a dinuclear configuration leading to the scission of the neck. In low energy and spontaneous fission, emission of charged particles at the scission stage has been investigated extensively in the past (termed as ternary fission).

  3. Microsoft Word - Efimov_Abs2011

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

    GIANT QUANTUM FEW-BODY SYSTEMS Professor Vitaly Efimov University of Washington, Seattle Quantum mechanics predicts the existence of giant few-body systems, many times larger than the characteristic range of the interparticle forces. The systems can be nuclear or atomic - quantum mechanics says the mechanism responsible for the existence of such systems is universal. A striking feature of the prediction is that if one such giant is observed, many more should exist, with all of them essentially

  4. Microsoft Word - Folda_abs2011

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

    Heaviest Elements Professor C. M. Folden III Cyclotron Institute, Texas A&M University The field of heavy element research has made tremendous strides in the last decade, highlighted by the discoveries of six new superheavy elements since 1999. Currently, the favored reaction for production of these elements is the complete fusion, neutron evaporation reaction, where two nuclei fuse and release excess energy through the emission of neutrons. The products of these reactions are separated from

  5. Microsoft Word - Golovkov09_Abs.doc

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

    Correlation study of light neutron rich nuclei Dr., Prof. Michael Golovkov Flerov Laboratory of Nuclear Reactions Joint Institute for Nuclear Research, Dubna, Russia ABSTRACT Drip line nuclei attract constant interest in the last few decades. It is related with a fact that the properties of these nuclei may differ drastically from the stability valley nuclei. These can be manifested via quite new phenomena which are never seen in the well bound nuclei. Studies of the drip line nuclear can give a

  6. Microsoft Word - JRStone_Abs_2011

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

    Matter and Giant Resonance Constraints on Models of Nucleon-Nucleon Interaction. Professor J. Stone Oxford University, UK, and University of Tennesse, USA After more then 50 years of all-out effort by the nuclear physics community, models of the nucleon-nucleon interaction are not well constrained. This situation has a direct effect on determination of the equation of state (EoS) of nuclear matter over a wide range of density and temperature. The EoS is a key input to analysis and interpretation

  7. Microsoft Word - Mazzocco_abs_11

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

    Reaction Dynamics Studies with the Facility EXOTIC at LNL Dr. Marco Mazzocco Dipartimento di Fisica and INFN - Sezione di Padova, Padova, Italy The facility EXOTIC [1] for the in-flight production of light weakly-bound Radioactive Ion Beams (RIB's) is now fully operational at the Laboratori Nazionali di Legnaro (LNL, Italy). The production technique employs inverse kinematics two-body reactions induced by heavy-ion beams impinging on light gas targets, such as H 2 , D 2 , 3 He or 4 He. Secondary

  8. Microsoft Word - NStone_Abs2011

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

    Pathological Physics is alive and well Professor N. Stone Oxford University, UK, and University of Tennessee, USA The name pathological science was applied by the Nobel Prize winning chemist Irving Langmuir to describe the studies in which scientists have been persuaded to support erroneous ideas through wishful thinking - the science of 'things that aren't so'. In this talk, after reviewing some classical examples of pathological physics, I will describe, from first hand involvement, two very

  9. Microsoft Word - Obertellii09_Abs.doc

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

    New developments for knockout reactions at intermediate energies Dr. Alexandre Obertelli Service de Physique Nucléaire, CEA/Saclay, DSM/IRFU/SPhN, France ABSTRACT Direct nuclear reactions, collisions during which very few nuclear degrees of freedom are modified, are commonly used to populate single-particle states and access information on nucleonic shell occupancies through the extraction of spectroscopic factors Sf , defined as the overlap between populated final states and the initial state

  10. Microsoft Word - Souliotis_abs_2011

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

    neutron-rich nuclei towards the r-process path in peripheral heavy-ion collisions at 15 MeV/nucleon Professor George A. Souliotis Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens 15771 Greece, and Cyclotron Institute, Texas A&M University, College Station, Texas 77843. Abstract Neutron-rich nuclides have traditionally been produced in spallation reactions, fission and "cold'' projectile fragmentation. Apart from these main

  11. ABS Alaskan Inc | Open Energy Information

    Open Energy Info (EERE)

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

  12. WPD Scandinavia AB | Open Energy Information

    Open Energy Info (EERE)

    mainly on deal structuring, project controlling, advance funding of project development costs, procuring equity, and the co-development of wind farms. Coordinates: 59.33228,...

  13. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases

    SciTech Connect (OSTI)

    Cao Jun; Liu Lihong; Fang Weihai; Xie Zhizhong; Zhang Yong

    2013-04-07

    Azobenzene is one of the most widely used photoactive units and recently an ethylene-bridged azobenzene (BAB) was reported to have greatly enhanced conversion efficiency, quantum yield, and other favorable properties. As the first step towards exploring its photo-switchable character in real systems, we report here a systematic study on the photoisomerization dynamics between trans (E) and cis (Z) isomers in the gas phase and the CH{sub 3}OH solution, using ab initio based surface hopping and molecular dynamics, which is the first report of dynamics simulation to reveal the environmental effects on BAB photoreactions. Results show that while the relatively faster S{sub 1} relaxation of the photo-induced E{yields}Z process is only mildly affected by the solvent effect, the relatively slower S{sub 1} relaxation of the reverse reaction becomes even slower in the solution compared to the gas phase. The subsequent S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub E}) to Z is accelerated in solution compared to the gas phase because of avoided re-crossing to the S{sub 1} state, while the S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub Z}) to E are basically the same in both phases. Overall, the solvent effect was found to enhance the back-and-forth photo-switch efficiency between the Z and E isomers compared to the gas phase, while the quantum yields are reduced. But the solution yields of both the forward and backward photoreactions are still around 0.4. Therefore, BAB may have good photo-responsive properties if used as a photoactive unit in real systems. These results will facilitate future experimental and theoretical studies in this area to help design new azobenzene derivatives as photoactive units in biological processes, nanoscale devices, and photo-responsive materials.

  14. Office Of Nuclear Energy

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

    ... assessing risk (safety, economics, regulatory compliance) ... health consequences to the public PRA and Dynamic PRA * ... Monitoring" Nuclear Plant Journal, Vol. 32 No.1, pp 42- 44, ...

  15. Ab-initio study of electronic structure and magnetic properties of half-metallic Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys

    SciTech Connect (OSTI)

    Go, Anna

    2014-11-15

    Ab-initio electronic structure calculations are carried out for quinternary Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys. When x=0 the alloy is half-metallic ferromagnet, with magnetic moment following the Slater–Pauling rule. Replacement of Mn by V, changes its electronic and magnetic structure. V-doped alloys exhibit half-metallic behavior for x≤0.25. However, even for higher V concentrations, electronic spin polarization is still very high, what makes the alloys interesting for spintronic applications. - Graphical abstract: Densities of states of Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} and magnetic moments of Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5}. - Highlights: • Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} is a half-metallic ferromagnet with a minority band gap of 0.49 eV. • Half-metallic band gap is very stable against the change of the lattice parameter. • Half-metallic band gap is obtained for Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} for x≤0.25. • Electronic spin polarization is very high and equal to at least 95% for x≤0.625. • The main carrier of magnetism of the compound is manganese.

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

    Office of Scientific and Technical Information (OSTI)

    Research Org: Argonne National Laboratory (ANL) Sponsoring Org: SC OFFICE OF BASIC ENERGY SCIENCES Country of Publication: United States Language: ENGLISH Word Cloud More Like This ...

  17. Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene

    SciTech Connect (OSTI)

    Gao Aihua; Li Bin; Zhang Peiyu; Han Keli [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)

    2012-11-28

    The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory. In the geometry optimizations and potential energy surface calculations, four minimum-energy conical intersections between the ground state and the lowest excited state are found to play important roles in the trans-cis and cis-trans isomerization processes. The trans-cis photoisomerization proceeds through two minimum-energy conical intersections. Ultrafast pedal motion of the N atoms and twisting of phenyl rings around their N-C bonds allows the molecule to move to a minimum-energy conical intersection, after which surface hopping from S{sub 1} to S{sub 0} occurs. In the S{sub 0} state, further rotation occurs around the N=N bond and two N-C bonds until the azo moiety and phenyl rings complete their isomerization. Finally, the cis form is achieved by subsequent adjustment of the ethylene bridge. In the cis-trans photodynamics, there is one rotational pathway, in the middle of which two CIs are responsible for the surface hopping to the S{sub 0} state. After the nonadiabatic transition, the molecule reaches the trans form through a barrierless pathway and the two phenyl rings and the additional bridge complete their reorientation almost at the same time.

  18. MHK Projects/Uppsala University Seabased AB Lysekil Sweden |...

    Open Energy Info (EERE)

    Project Phase Phase 3 Project Details The project goal is to have a park of 10 wave energy converters connected to the electric grid by 2010. The first wave energy converter was...

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

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

    Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon es058smith2011o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of ...

  20. MHK Technologies/Uppsala Seabased AB Wave Energy Converter |...

    Open Energy Info (EERE)

    Technology Profile Primary Organization Uppsala University Division for Electricity Technology Resource Click here Wave Technology Description The system consists of a...

  1. Microsoft Word - Ayik_talk_abs_Mar2011

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

    Stochastic Mean-Field Approach For Nuclear Dynamics Dr. Sakir Ayik Physics Department, Tennessee Tech University Cookeville, TN Abstract After a brief introduction to nuclear transport theory, in the first part, I briefly describe a stochastic model for fusion near barrier energies and talk about a stochastic mean-field approach for description of heavy-ion collisions at low energies. In the second part, I illustrate several applications of the stochastic mean-field approach including transport

  2. Microsoft Word - Wada_talk_abs_Feb2011

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

    Hot nuclear matter properties and reaction dynamics in intermediate heavy ion reactions Dr. R. Wada Cyclotron Institute, Texas A&M University Abstract The nature of the hot nuclear matter produced in intermediate heavy ion collisions has been studied, using isotopically separated fragment yield distribution with Z up to 18. The reaction systems studied are 64,70 Zn, 64 Ni + 58,64 Ni, 112,124 Sn, 197 Au and 232 Th at 40 A MeV. The coefficient of symmetry, pairing, Coulomb energy terms and

  3. Ab Initio Coupled-Cluster Effective Interactions for the Shell...

    Office of Scientific and Technical Information (OSTI)

    GrantContract Number: FG02-97ER41019; SC0008499; FG02-96ER40963 Type: Publisher's Accepted Manuscript Journal Name: Physical Review Letters Additional Journal Information: Journal ...

  4. Ab initio molecular orbital-configuration interaction based quantum...

    Office of Scientific and Technical Information (OSTI)

    Dynamic in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system ...

  5. Ab initio thermodynamic approach to identify mixed solid sorbents...

    Office of Scientific and Technical Information (OSTI)

    Such Tt may be outside the operating temperature range (To) for a practical capture technology. To adjust Tt to fit the practical To, in this study, three scenarios of mixing ...

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

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

    Office of Scientific and Technical Information (OSTI)

    Authors: Hergert, H. ; Bogner, S. K. ; Morris, T. D. ; Binder, S. ; Calci, A. ; Langhammer, J. ; Roth, R. Publication Date: 2014-10-23 OSTI Identifier: 1179981 GrantContract ...

  9. Thermodynamically constrained correction to ab initio equations of state

    SciTech Connect (OSTI)

    French, Martin; Mattsson, Thomas R.

    2014-07-07

    We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high- and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence of the exchange-correlation functional used.

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

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

    electrolyte/electrode interfaces | Department of Energy 2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon es058_bedrov_2012_p.pdf More Documents & Publications High Voltage Electrolytes for Li-ion Batteries Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces

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

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

    electrolyte/electrode interfaces | Department of Energy 1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon es058_smith_2011_o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces Molecular dynamics simulation studies of electrolytes and electrolyte/electrode interfaces

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

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

    Evaluation Meeting PDF icon es058bedrov2012p.pdf More Documents & Publications High Voltage Electrolytes for Li-ion Batteries Molecular Dynamics Simulation Studies of ...

  13. Ab-initio modeling of electromechanical coupling at Si surfaces

    SciTech Connect (OSTI)

    Hoppe, Sandra; Mller, Stefan; Michl, Anja; Weissmller, Jrg

    2014-08-21

    The electromechanical coupling at the silicon (100) and (111) surfaces was studied via density functional theory by calculating the response of the ionization potential and the electron affinity to different types of strain. We find a branched strain response of those two quantities with different coupling coefficients for negative and positive strain values. This can be attributed to the reduced crystal symmetry due to anisotropic strain, which partially lifts the degeneracy of the valence and conduction bands. Only the Si(111) electron affinity exhibits a monotonously linear strain response, as the conduction band valleys remain degenerate under strain. The strain response of the surface dipole is linear and seems to be dominated by volume changes. Our results may help to understand the mechanisms behind electromechanical coupling at an atomic level in greater detail and for different electronic and atomic structures.

  14. Microsoft Word - S-Lee_absMarch11

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

    The logic employed starts from the assumption that the fragment yields are determined by a minimization of the Helmholtz free energy. As the real world realization do not fix the ...

  15. Operations, OPS, Accelerator and Beam Science, ABS, Accelerator...

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

    Mark Gulley Deputy Group Leader (Acting) Eron Kerstiens Office Administrator Trisha Gonzales Phone: (505) 667 5241 Operations Operations Successful operation of the LANSCE...

  16. Ab Initio X-ray Absorption Fine Structure Code

    Energy Science and Technology Software Center (OSTI)

    1992-07-01

    FEFF5.03 calculates single and multiple-scattering curved wave XAFS spectra, phase shifts and effective scattering amplitudes for cluster of atoms.

  17. Ab initio nuclear structure from lattice effective field theory

    SciTech Connect (OSTI)

    Lee, Dean

    2014-11-11

    This proceedings article reviews recent results by the Nuclear Lattice EFT Collaboration on an excited state of the {sup 12}C nucleus known as the Hoyle state. The Hoyle state plays a key role in the production of carbon via the triple-alpha reaction in red giant stars. We discuss the structure of low-lying states of {sup 12}C as well as the dependence of the triple-alpha reaction on the masses of the light quarks.

  18. Shallow Impurity Level Calculations in SemiconductorsUsingAb...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud More Like This Free Publicly Accessible Full Text Publisher's Accepted Manuscript at...

  19. Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent HalidesAB2I5:Eu2+(A=LiCs;B=Sr, Ba)

    SciTech Connect (OSTI)

    Fang, C.  M.; Biswas, Koushik

    2015-07-22

    Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB2I5:Eu2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa2I5:Eu2+ and KSr2I5:Eu2+, are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB2I5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer the B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa2I5. We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABaVIIISrVIII5:Eu as scintillators having enhanced homogeneity and electronic properties.

  20. 7th Workshop on Risk Informed Regulation and Safety Culture ...

    Energy Savers [EERE]

    their PRA. However, Qinshan will hire two U.S. PRA firms to develop its "Generation Risk Analysis" model. This summer, a team of Qinshan PSA personnel will visit South Texas...

  1. Training for Records and Information Management

    Broader source: Energy.gov [DOE]

    Records Management Training: NARA Records Management Training NARA Targeted Assistance NARA Brochures Training Presentation: Information Collection Requests/PRA (pdf)

  2. Exploratory Nuclear Reactor Safety Analysis and Visualization...

    Office of Scientific and Technical Information (OSTI)

    quantification and sensitivity analyses. The use of dynamic probabilistic risk assessment (PRA) methodologies allows a systematic approach to uncertainty quantification....

  3. The 10,000-year debate

    SciTech Connect (OSTI)

    Wilson, J.R.

    1996-08-01

    Probabilistic Risk Assessment (PRA) has developed into a respected tool within the reactor community. Now, this PRA technique is being applied to a new arena, the distant future of the nuclear waste repository. Problems are already testing the credibility of PRA.

  4. Status Updates on the Performance and Risk Assessment Community...

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

    Performance and Risk Assessment Community of Practice (P&RA CoP) Ming Zhu, Ph.D., PE, PMP Chair of P&RA CoP P&RA CoP Technical Exchange Meeting Las Vegas, NV December 11-12,...

  5. Ab initio study of pressure induced structural and electronic properties in uranium monobismuthide

    SciTech Connect (OSTI)

    Pataiya, Jagdish Makode, C.; Aynyas, Mahendra; Singh, A.; Sanyal, Sankar P.

    2014-04-24

    We have investigated the pressure induced structural and electronic properties of uranium monobismuthide. The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). We predict structural phase transition from NaCl to CsCl-type structure at a pressure of 4.6 GPa. From energy band diagram it is observed that UBi exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.

  6. Ab-Initio Hamiltonian Approach to Light Nuclei And to Quantum Field Theory

    SciTech Connect (OSTI)

    Vary, J.P.; Honkanen, H.; Li, Jun; Maris, P.; Shirokov, A.M.; Brodsky, S.J.; Harindranath, A.; de Teramond, G.F.; Ng, E.G.; Yang, C.; Sosonkina, M.; /Ames Lab

    2012-06-22

    Nuclear structure physics is on the threshold of confronting several long-standing problems such as the origin of shell structure from basic nucleon-nucleon and three-nucleon interactions. At the same time those interactions are being developed with increasing contact to QCD, the underlying theory of the strong interactions, using effective field theory. The motivation is clear - QCD offers the promise of great predictive power spanning phenomena on multiple scales from quarks and gluons to nuclear structure. However, new tools that involve non-perturbative methods are required to build bridges from one scale to the next. We present an overview of recent theoretical and computational progress with a Hamiltonian approach to build these bridges and provide illustrative results for the nuclear structure of light nuclei and quantum field theory.

  7. Multiscale Design of Advanced Materials based on Hybrid Ab Initio and Quasicontinuum Methods

    SciTech Connect (OSTI)

    Luskin, Mitchell

    2014-03-12

    This project united researchers from mathematics, chemistry, computer science, and engineering for the development of new multiscale methods for the design of materials. Our approach was highly interdisciplinary, but it had two unifying themes: first, we utilized modern mathematical ideas about change-of-scale and state-of-the-art numerical analysis to develop computational methods and codes to solve real multiscale problems of DOE interest; and, second, we took very seriously the need for quantum mechanics-based atomistic forces, and based our methods on fast solvers of chemically accurate methods.

  8. Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

    SciTech Connect (OSTI)

    Ibrir, M. Berri, S.; Lakel, S.; Alleg, S.; Bensalem, R.

    2015-03-30

    Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.

  9. Ab initio study of the structural, electronic and optical properties of ZnTe compound

    SciTech Connect (OSTI)

    Bahloul, B.; Deghfel, B.; Amirouche, L.; Bounab, S.; Bentabet, A.; Bouhadda, Y.; Fenineche, N.

    2015-03-30

    Structural, electronic and optical properties of ZnTe compound were calculated using Density Functional Theory (DFT) based on the pseudopotentials and planewaves (PP-PW) method as implemented in the ABINIT computer code, where the exchangecorrelation functional is approximated using the local density approximation (LDA) and the generalized gradient approximation (GGA). The obtained results from either LDA or GGa calculation for lattice parameter, energy band gap and optical parameters, such as the fundamental absorption edge, the peaks observed in the imaginary part of the dielectric function, the macroscopic dielectric constants and the optical dielectric constant, are compared with the available theoretical results and experimental data.

  10. AB INITIO STUDY OF ADVANCED METALLIC NUCLEAR FUELS FOR FAST BREEDER REACTORS

    SciTech Connect (OSTI)

    Landa, A; Soderlind, P; Grabowski, B; Turchi, P A; Ruban, A V; Vitos, L

    2012-04-23

    Density-functional formalism is applied to study the ground state properties of {gamma}-U-Zr and {gamma}-U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD assessments. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components. The decomposition curves for {gamma}-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the {delta}-UZr{sub 2} compound against the {alpha}-Zr (hcp) structure due to increase of Zr d-band occupancy by the addition of U to Zr. We discuss how the specific behavior of the electronic density of states in the vicinity of the Fermi level promotes the stabilization of the U{sub 2}Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.

  11. Development of ab initio techniques critical for future science-based explosives R&D.

    SciTech Connect (OSTI)

    Wixom, Ryan R.; Mattsson, Ann Elisabet

    2013-10-01

    Density Functional Theory (DFT) has emerged as an indispensable tool in materials research, since it can accurately predict properties of a wide variety of materials at both equilibrium and extreme conditions. However, for organic molecular crystal explosives, successful application of DFT has largely failed due to the inability of current exchange-correlation functionals to correctly describe intermolecular van der Waals' (vdWs) forces. Despite this, we have discovered that even with no treatment of vdWs bonding, the AM05 functional and DFT based molecular dynamics (MD) could be used to study the properties of molecular crystals under compression. We have used DFT-MD to predict the unreacted Hugoniots for PETN and HNS and validated the results by comparison with crystalline and porous experimental data. Since we are also interested in applying DFT methods to study the equilibrium volume properties of explosives, we studied the nature of the vdWs bonding in pursuit of creating a new DFT functional capable of accurately describing equilibrium bonding of molecular crystals. In this report we discuss our results for computing shock Hugoniots of molecular crystals and also what was learned about the nature of bonding in these materials.

  12. Multireference Ab Initio Study of Ligand Field d-d Transitions...

    Office of Scientific and Technical Information (OSTI)

    solar (fuels), photosynthesis (natural and artificial), bio-inspired, hydrogen and fuel cells, electrodes - solar, defects, charge transport, spin dynamics, membrane, materials...

  13. {ital Ab Initio} Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce Compounds

    SciTech Connect (OSTI)

    Han, J.; Alouani, M.; Cox, D.; Han, J.; Cox, D.; Alouani, M.

    1997-02-01

    We have calculated the band-f hybridizations for Ce{sub x}La{sub 1-x}M{sub 3} compounds (x=1 and x{r_arrow}0; M=Pb,In,Sn,Pd) within the local density approximation and fed this into a noncrossing approximation for the Anderson impurity model applied to both dilute and concentrated limits. Our calculations produce crystalline electric field splittings and Kondo temperatures with trends in good agreement with experiment and demonstrate the need for detailed electronic structure information on hybridization to describe the diverse behaviors of these Ce compounds. {copyright} {ital 1997} {ital The American Physical Society}

  14. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    SciTech Connect (OSTI)

    Feng, ShiQuan; Cheng, XinLu; Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 ; Zhao, JianLing; Zhang, Hong

    2013-07-28

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from T{sub e} = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect.

  15. GPFA-AB_Phase1ReservoirTask2DataUpload

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-10-22

    This submission to the Geothermal Data Repository (GDR) node of the National Geothermal Data System (NGDS) in support of Phase 1 Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin. The files included in this zip file contain all data pertinent to the methods and results of this tasks output, which is a cohesive multi-state map of all known potential geothermal reservoirs in our region, ranked by their potential favorability. Favorability is quantified using a new metric, Reservoir Productivity Index, as explained in the Reservoirs Methodology Memo (included in zip file). Shapefile and images of the Reservoir Productivity and Reservoir Uncertainty are included as well.

  16. GPFA-AB_Phase1UtilizationTask4DataUpload

    SciTech Connect (OSTI)

    Teresa E. Jordan

    2015-09-30

    This submission of Utilization Analysis data to the Geothermal Data Repository (GDR) node of the National Geothermal Data System (NGDS) is in support of Phase 1 Low Temperature Geothermal Play Fairway Analysis for the Appalachian Basin (project DE-EE0006726). The submission includes data pertinent to the methods and results of an analysis of the Surface Levelized Cost of Heat (SLCOH) for US Census Bureau Places within the study area. This was calculated using a modification of a program called GEOPHIRES, available at http://koenraadbeckers.net/geophires/index.php. The MATLAB modules used in conjunction with GEOPHIRES, the MATLAB data input file, the GEOPHIRES output data file, and an explanation of the software components have been provided. Results of the SLCOH analysis appear on 4 .png image files as mapped risk of heat utilization. For each of the 4 image (.png) files, there is an accompanying georeferenced TIF (.tif) file by the same name. In addition to calculating SLCOH, this Task 4 also identified many sites that may be prospects for use of a geothermal district heating system, based on their size and industry, rather than on the SLCOH. An industry sorted listing of the sites (.xlsx) and a map of these sites plotted as a layer onto different iterations of maps combining the three geological risk factors (Thermal Quality, Natural Reservoir Quality, and Risk of Seismicity) has been provided. In addition to the 6 image (.png) files of the maps in this series, a shape (.shp) file and 7 associated files are included as well. Finally, supporting files (.pdf) describing the utilization analysis methodology and summarizing the anticipated permitting for a deep district heating system are supplied.

  17. Grid-based methods for biochemical ab initio quantum chemical applications

    SciTech Connect (OSTI)

    Colvin, M.E.; Nelson, J.S.; Mori, E.

    1997-01-01

    A initio quantum chemical methods are seeing increased application in a large variety of real-world problems including biomedical applications ranging from drug design to the understanding of environmental mutagens. The vast majority of these quantum chemical methods are {open_quotes}spectral{close_quotes}, that is they describe the charge distribution around the nuclear framework in terms of a fixed analytic basis set. Despite the additional complexity they bring, methods involving grid representations of the electron or solvent charge can provide more efficient schemes for evaluating spectral operators, inexpensive methods for calculating electron correlation, and methods for treating the electrostatic energy of salvation in polar solvents. The advantage of mixed or {open_quotes}pseudospectral{close_quotes} methods is that they allow individual non-linear operators in the partial differential equations, such as coulomb operators, to be calculated in the most appropriate regime. Moreover, these molecular grids can be used to integrate empirical functionals of the electron density. These so-called density functional methods (DFT) are an extremely promising alternative to conventional post-Hartree Fock quantum chemical methods. The introduction of a grid at the molecular solvent-accessible surface allows a very sophisticated treatment of a polarizable continuum solvent model (PCM). Where most PCM approaches use a truncated expansion of the solute`s electric multipole expansion, e.g. net charge (Born model) or dipole moment (Onsager model), such a grid-based boundary-element method (BEM) yields a nearly exact treatment of the solute`s electric field. This report describes the use of both DFT and BEM methods in several biomedical chemical applications.

  18. Ab Initio Many-Body Calculations Of Light-Ion Reactions Romero...

    Office of Scientific and Technical Information (OSTI)

    C; Navratil, P; Quaglioni, S; Hupin, G; Langhammer, J; Calci, A; Roth, R 73 NUCLEAR PHYSICS AND RADIATION PHYSICS Abstract not provided Lawrence Livermore National...

  19. Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice

    SciTech Connect (OSTI)

    Casassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.

    2014-06-14

    Electronic and vibrational contributions to the static and dynamic (hyper)polarizability tensors of ice XI and model structures of ordinary hexagonal ice have been theoretically investigated. Calculations were carried out by the finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in the CRYSTAL code, using the coupled-perturbed Kohn-Sham approach (CPKS) for evaluating the required electronic properties. The effect of structure on the static electronic polarizabilities (dielectric constants) and second-hyperpolarizabilities is minimal. On the other hand, the vibrational contributions to the polarizabilities were found to be significant. A reliable evaluation of these (ionic) contributions allows one to discriminate amongst ice phases characterized by different degrees of proton-order, primarily through differences caused by librational motions. Transverse static and dynamic vibrational (hyper)polarizabilities were found by extrapolating calculations for slabs of increasing size, in order to eliminate substantial surface contributions.

  20. Ab-initio structure determination of {beta}-La{sub 2}WO{sub 6}

    SciTech Connect (OSTI)

    Chambrier, M-H.; Kodjikian, S.; Ibberson, R.M.; Goutenoire, F.

    2009-02-15

    The structure of the low-temperature form of {beta}-La{sub 2}WO{sub 6} has been determined from laboratory X-ray, neutron time-of-flight and electron diffraction data. This tungstate crystallizes in the non-centrosymmetric orthorhombic space group (no. 19) P2{sub 1}2{sub 1}2{sub 1}, with Z=8, a=7.5196(1) A, b=10.3476(1) A, c=12.7944(2) A, and a measured density 7.37(1) g cm{sup -3}. The structure consists of tungsten [WO{sub 6}] octahedra and tetrahedral [OLa{sub 4}]. Tungsten polyhedra are connected such that [W{sub 2}O{sub 11}]{sup 10-} units are formed. - Graphical abstract: Projection of La{sub 2}WO{sub 6} structure along [100]. The structure could be described by [W{sub 2}O{sub 11}]{sup -10} structural unit formed by two corner-sharing octahedra.

  1. From ab Initio Potential Energy Surfaces to State-Resolved Reactivitie...

    Office of Scientific and Technical Information (OSTI)

    GrantContract Number: 0220001104420; SC0010616; 91441107 Type: Published Article Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics,...

  2. Establishing sitewide risk perspectives due to cumulative impacts from AB, EP, and NEPA hazard analyses

    SciTech Connect (OSTI)

    Olinger, S.J.; Foppe, T.L.

    1998-06-01

    With the end of the Cold War in 1992, the mission for the Rocky Flats Environmental Technology Site (Site) was changed from production of nuclear weapon components to special nuclear materials (SNM) and waste management, accelerated cleanup, reuse and closure of the Site. This change in mission presents new hazards and risk management challenges. With today`s shrinking DOE budget, a balance needs to be achieved between controlling those hazards related to SNM and waste management and interim storage, and those hazards related to accelerated closure of the Site involving deactivation, decontamination, and decommissioning (DD and D) of surplus nuclear facilities. This paper discusses how risk assessments of normal operations and potential accidents have provided insights on the risks of current operations and planned closure activities.

  3. Ab Initio Calculations of Even Oxygen Isotopes with ChiralTwo...

    Office of Scientific and Technical Information (OSTI)

    Publication Date: 2013-06-10 OSTI Identifier: 1102833 Type: Publisher's Accepted Manuscript Journal Name: Physical Review Letters Additional Journal Information: Journal Volume: ...

  4. Ab initio study of semiconductor atoms impurities in zigzag edge (10,0) carbon nanotubes

    SciTech Connect (OSTI)

    Muttaqien, Fahdzi Suprijadi

    2015-04-16

    The substitutional impurities in zigzag edge (10,0) carbon nanotubes have been studied by using first principles calculations. Silicon (Si), gallium (Ga), and arsenic (As) atom have been chosen as semiconductor based-atom for replacing carbon atoms in CNTs surface. The silicon atom changes the energy gap of pristine zigzag (10,0) CNT, it is 0.19 eV more narrow than that of pristine CNT. Geometrically, the silicon atom creates sp{sup 3} bond with three adjacent carbon atoms, where the tetrahedral form of its sp{sup 3} bond is consisted of free unoccupied state. The silicon atom does not induce magnetism to zigzag CNT. Due to gallium (Ga) and arsenic (As) atom substitution, the zigzag CNT becomes metallic and has magnetic moment of 1?{sub B}. The valance and conduction band are crossed each other, then the energy gap is vanished. The electronic properties of GaAs-doped CNT are dominantly affected by gallium atom and its magnetic properties are dominantly affected by arsenic atom. These results prove that the CNT with desired properties can be obtained with substitutional impurities without any giving structural defect.

  5. High-resolution ab initio three-dimensional X-ray diffraction microscopy (CXIDB ID 15)

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

    Chapman, Henry N.

    2011-11-15

    The file contains 125 images corresponding to different tilts of the sample around the y axis at 1 degree intervals. Each image is the result of 4 exposures merged together. For more details see the citation.

  6. Pd-vacancy complex in Ge: TDPAC and ab initio study

    SciTech Connect (OSTI)

    Abiona, Adurafimihan A.; Kemp, Williams; Timmers, Heiko

    2014-02-21

    Low temperature metal-induced-crystallized germanium is a promising alternative for silicon in Complementary Metal-Oxide-Semiconductor (CMOS) technology. Palladium (Pd) is one of the metals suitable for inducing the low temperature crystallization. It is not certain, how residual Pd atoms are integrated into the Ge lattice. Therefore, time-different ?-? perturbed angular correlation (TDPAC) technique using the {sup 100}Pd(?{sup 100}Rh) nuclear probe has been applied to study the hyperfine interactions of this probe in single crystalline undoped Ge. A Pd-vacancy (Pd-V) complex with a unique interaction frequency of 8.4(2) Mrad/s has been identified. The Pd-V complex has been measured to have a maximum fraction after annealing at 350 C. Density functional theory calculations have confirmed that the Pd-V complex may have the split-vacancy configuration in Ge, in contrast to the full-vacancy configuration observed in Si.

  7. A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia

    SciTech Connect (OSTI)

    Cousland, G. P.; Cui, X. Y.; Smith, A. E.; Stampfl, C. M.; Wong, L.; Tayebjee, M.; Yu, D.; Triani, G.; Evans, P. J.; Ruppender, H.-J.; Jang, L.-Y.; Stampfl, A. P. J.

    2014-04-14

    Experimental and theoretical investigations into the electronic properties and structure of cubic yttria-stabilized zirconia are presented. Medium-energy x-ray photoemission spectroscopy measurements have been carried out for material with a concentration of 8-9?mol.?% yttria. Resonant photoemission spectra are obtained for a range of photon energies that traverse the L2 absorption edge for both zirconium and yttrium. Through correlation with results from density-functional theory (DFT) calculations, based on structural models proposed in the literature, we assign photoemission peaks appearing in the spectra to core lines and Auger transitions. An analysis of the core level features enables the identification of shifts in the core level energies due to different local chemical environments of the constituent atoms. In general, each core line feature can be decomposed into three contributions, with associated energy shifts. Their identification with results of DFT calculations carried out for proposed atomic structures, lends support to these structural models. The experimental results indicate a multi-atom resonant photoemission effect between nearest-neighbour oxygen and yttrium atoms. Near-edge x-ray absorption fine structure spectra for zirconium and yttrium are also presented, which correlate well with calculated Zr- and Y-4d electron partial density-of-states and with Auger electron peak area versus photon energy curve.

  8. Ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology

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

    Duan, Yuhua

    2015-10-15

    Because the current technologies for capturing CO2 are still too energy intensive, new materials must be developed that can capture CO2 reversibly with acceptable energy costs. At a given CO2 pressure, the turnover temperature (Tt) of the reaction of an individual solid that can capture CO2 is fixed. Such Tt may be outside the operating temperature range (ΔTo) for a practical capture technology. To adjust Tt to fit the practical ΔTo, in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations. Our calculated resultsmore » demonstrate that by mixing different types of solids, it’s possible to shift Tt to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.« less

  9. Docket No. EERE-2008-BT-STD-0005. RIN 1904-AB57

    Broader source: Energy.gov [DOE]

    This memorandum for the record provides a summary of a February 13, 2013 meeting with U.S. Department of Energy staff concerning DOE's proposed rulemaking regarding amended energy conservation...

  10. Catalytic Growth of Single-Wall Carbon Nanotubes: An {ital Ab Initio} Study

    SciTech Connect (OSTI)

    Lee, Y.H.; Kim, S.G.; Tomanek, D.; Lee, Y.H.

    1997-03-01

    We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an {open_quotes}armchair{close_quotes} edge to be energetically favored over {open_quotes}zigzag{close_quotes} nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge of the nanotube, where they catalyze the continuing assembly of hexagons from carbon feedstock diffusing along the nanotube wall. In a concerted exchange mechanism, Ni atoms anneal carbon pentagons that would initiate a dome closure of the nanotube. {copyright} {ital 1997} {ital The American Physical Society}

  11. No-migration variance petition. Appendices A--B: Volume 2, Revision 1

    SciTech Connect (OSTI)

    Not Available

    1990-03-01

    Volume II contains Appendix A, emergency plan and Appendix B, waste analysis plan. The Waste Isolation Pilot Plant (WIPP) Emergency plan and Procedures (WP 12-9, Rev. 5, 1989) provides an organized plan of action for dealing with emergencies at the WIPP. A contingency plan is included which is in compliance with 40 CFR Part 265, Subpart D. The waste analysis plan provides a description of the chemical and physical characteristics of the wastes to be emplaced in the WIPP underground facility. A detailed discussion of the WIPP Waste Acceptance Criteria and the rationale for its established units are also included.

  12. Microsoft Word - 2009 EIA-782ab surveys reference guide 1.doc

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

    EIA-782A and EIA-782B: REFERENCE GUIDE Motor Gasoline No. 2 Diesel Fuel and No. 2 Fuel Oil Sales Category Customer Type Residential  Residence (Single-Family Dwellings)  Backup Generator  EXCLUDE Sales to Apartment Buildings and Farming Business Use Commercial/Institutional  Airports  Apartment Buildings/Multi-Family Dwellings  Banks  Buses/Bus Fleets  Card-Lock Stations (Unattended)  Churches  Commercial Businesses  Commercial Boating/Fishing  Defense Energy

  13. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations

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

    Liu, Miao; Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele; Jain, Anubhav; Ceder, Gerbrand; Persson, Kristin A.

    2014-12-16

    In this study, batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stabilitymore » of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ~0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ~1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al³⁺ ion migration in the Mn₂O₄ spinel is very high (~1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.« less

  14. Ab initio calculation of the $$np \\to d ³$$ radiative capture process

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

    Beane, Silas R.; Chang, Emmanuel; Detmold, William; Orginos, Kostas; Parreño, Assumpta; Savage, Martin J.; Tiburzi, Brian C.

    2015-09-24

    In this study, lattice QCD calculations of two-nucleon systems are used to isolate the short-distance two-body electromagnetic contributions to the radiative capture processmore » $$np \\to d\\gamma$$, and the photo-disintegration processes $$\\gamma^{(\\ast)} d \\to np$$. In nuclear potential models, such contributions are described by phenomenological meson-exchange currents, while in the present work, they are determined directly from the quark and gluon interactions of QCD. Calculations of neutron-proton energy levels in multiple background magnetic fields are performed at two values of the quark masses, corresponding to pion masses of $$m_\\pi \\sim 450$$ and 806 MeV, and are combined with pionless nuclear effective field theory to determine these low-energy inelastic processes. Extrapolating to the physical pion mass, a cross section of $$\\sigma^{lqcd}(np\\to d\\gamma)=332.4({\\tiny \\begin{array}{l}+5.4 \\\\ - 4.7\\end{array}})\\ mb$$ is obtained at an incident neutron speed of $$v=2,200\\ m/s$$, consistent with the experimental value of $$\\sigma^{expt}(np \\to d\\gamma) = 334.2(0.5)\\ mb$$.« less

  15. Ab Initio NCSM/RGM For Three-Body Cluster Systems And Application...

    Office of Scientific and Technical Information (OSTI)

    the National Technical Information Service, Springfield, VA at www.ntis.gov. Authors: Romero-Redondo, C ; Navratil, P ; Quaglioni, S ; Hupin, G Publication Date: 2014-04-07 OSTI...

  16. Ab Initio Many-Body Calculations Of Light-Ion Reactions (Conference...

    Office of Scientific and Technical Information (OSTI)

    Have feedback or suggestions for a way to improve these results? Save Share this Record Citation Formats MLA APA Chicago Bibtex Export Metadata Endnote Excel CSV XML Save to My ...

  17. High-resolution ab initio three-dimensional x-ray diffraction microscopy

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

    Chapman, Henry N.; Barty, Anton; Marchesini, Stefano; Noy, Aleksandr; Hau-Riege, Stefan P.; Cui, Congwu; Howells, Malcolm R.; Rosen, Rachel; He, Haifeng; Spence, John C. H.; et al

    2006-01-01

    Coherent x-ray diffraction microscopy is a method of imaging nonperiodic isolated objects at resolutions limited, in principle, by only the wavelength and largest scattering angles recorded. We demonstrate x-ray diffraction imaging with high resolution in all three dimensions, as determined by a quantitative analysis of the reconstructed volume images. These images are retrieved from the three-dimensional diffraction data using no a priori knowledge about the shape or composition of the object, which has never before been demonstrated on a nonperiodic object. We also construct two-dimensional images of thick objects with greatly increased depth of focus (without loss of transverse spatialmore » resolution). These methods can be used to image biological and materials science samples at high resolution with x-ray undulator radiation and establishes the techniques to be used in atomic-resolution ultrafast imaging at x-ray free-electron laser sources.« less

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

    Office of Scientific and Technical Information (OSTI)

    Bibtex Format Close 0 pages in this document matching the terms "" Search For Terms: Enter terms in the toolbar above to search the full text of this document for pages...

  19. Ab Initio Thermodynamic Study of the CO2 Capture Properties of...

    Office of Scientific and Technical Information (OSTI)

    Compared to anhydrous K2CO3, K2CO3*1.5H2O requires less energy for regeneration. Authors: Duan, Yuhua ; Luebkes,David R. ; Pennline, Henry W ; Li, Bingyun Li ; Janik, Michael J. ; ...

  20. Task 2 Letter Report R2_20140411_ab20140424_update[1]

    Energy Savers [EERE]

    LTR-2014/155 Evaluation of Proposed Hampton Roads Area Sites for Using Small Modular Reactors to Support Federal Clean Energy Goals R. J. Belles T. J. Harrison O. A. Omitaomu Oak Ridge National Laboratory April 2014 Prepared by OAK RIDGE NATIONAL LABORATORY Oak Ridge, Tennessee 37831-6165 managed by UT-BATTELLE, LLC for the US DEPARTMENT OF ENERGY under contract DE-AC05-00OR22725 iii CONTENTS Page LIST OF FIGURES

  1. Real-Time Ab Initio KMC Simulation of the Self-Assembly and Sintering...

    Office of Scientific and Technical Information (OSTI)

    sintering of bimetallic nanoclusters is extremely sensitive to the periphery diffusion and intermixing kinetics. Precise characterization of the many distinct...

  2. Ab Initio Study of 40Ca with an Importance Truncated No-Core Shell Model

    SciTech Connect (OSTI)

    Roth, R; Navratil, P

    2007-05-22

    We propose an importance truncation scheme for the no-core shell model, which enables converged calculations for nuclei well beyond the p-shell. It is based on an a priori measure for the importance of individual basis states constructed by means of many-body perturbation theory. Only the physically relevant states of the no-core model space are considered, which leads to a dramatic reduction of the basis dimension. We analyze the validity and efficiency of this truncation scheme using different realistic nucleon-nucleon interactions and compare to conventional no-core shell model calculations for {sup 4}He and {sup 16}O. Then, we present the first converged calculations for the ground state of {sup 40}Ca within no-core model spaces including up to 16{h_bar}{Omega}-excitations using realistic low-momentum interactions. The scheme is universal and can be easily applied to other quantum many-body problems.

  3. Final New England Clean Power Link Project Environmental Impact Statement Appendix A-B

    Office of Environmental Management (EM)

    A U.S. Department of Energy October 2015 A-1 APPENDIX A SCOPING SUMMARY REPORT Final New England Clean Power Link EIS Appendix A U.S. Department of Energy October 2015 A-2 This Page Intentionally Left Blank SCOPING SUMMARY REPORT NEW ENGLAND CLEAN POWER LINK TRANSMISSION LINE PROJECT ENVIRONMENTAL IMPACT STATEMENT U.S. Department of Energy Office of Electricity Delivery and Energy Reliability Washington, DC 20585 Cooperating Agencies: U.S. Environmental Protection Agency U.S. Army Corps of

  4. Ab initioCalculations of Deep-Level Carrier Nonradiative Recombination...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud More Like This Free Publicly Accessible Full Text Publisher's Accepted Manuscript at...

  5. A review of NRC staff uses of probabilistic risk assessment

    SciTech Connect (OSTI)

    Not Available

    1994-03-01

    The NRC staff uses probabilistic risk assessment (PRA) and risk management as important elements its licensing and regulatory processes. In October 1991, the NRC`s Executive Director for Operations established the PRA Working Group to address concerns identified by the Advisory Committee on Reactor Safeguards with respect to unevenness and inconsistency in the staff`s current uses of PRA. After surveying current staff uses of PRA and identifying needed improvements, the Working Group defined a set of basic principles for staff PRA use and identified three areas for improvements: guidance development, training enhancements, and PRA methods development. For each area of improvement, the Working Group took certain actions and recommended additional work. The Working Group recommended integrating its work with other recent PRA-related activities the staff completed and improving staff interactions with PRA users in the nuclear industry. The Working Group took two key actions by developing general guidance for two uses of PRA within the NRC (that is, screening or prioritizing reactor safety issues and analyzing such issues in detail) and developing guidance on basic terms and methods important to the staff`s uses of PRA.

  6. Radiation transport and energetics of laser-driven half-hohlraums at the National Ignition Facility

    SciTech Connect (OSTI)

    Moore, A. S. [Directorate Science and Technology, AWE Aldermaston, Reading (United Kingdom); Cooper, A. B.R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schneider, M. B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); MacLaren, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Graham, P. [Directorate Science and Technology, AWE Aldermaston, Reading (United Kingdom); Lu, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Seugling, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Satcher, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Klingmann, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Comley, A. J. [Directorate Science and Technology, AWE Aldermaston, Reading (United Kingdom); Marrs, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); May, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Widmann, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Glendinning, G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Castor, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Sain, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Back, C. A. [General Atomics, San Diego, CA (United States); Hund, J. [General Atomics, San Diego, CA (United States); Baker, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hsing, W. W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Foster, J. [Directorate Science and Technology, AWE Aldermaston, Reading (United Kingdom); Young, B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Young, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-06-01

    Experiments that characterize and develop a high energy-density half-hohlraum platform for use in bench-marking radiation hydrodynamics models have been conducted at the National Ignition Facility (NIF). Results from the experiments are used to quantitatively compare with simulations of the radiation transported through an evolving plasma density structure, colloquially known as an N-wave. A half-hohlraum is heated by 80 NIF beams to a temperature of 240 eV. This creates a subsonic di#11;usive Marshak wave which propagates into a high atomic number Ta2O5 aerogel. The subsequent radiation transport through the aerogel and through slots cut into the aerogel layer is investigated. We describe a set of experiments that test the hohlraum performance and report on a range

  7. Risk assessment of CST-7 proposed waste treatment and storage facilities Volume I: Limited-scope probabilistic risk assessment (PRA) of proposed CST-7 waste treatment & storage facilities. Volume II: Preliminary hazards analysis of proposed CST-7 waste storage & treatment facilities

    SciTech Connect (OSTI)

    Sasser, K.

    1994-06-01

    In FY 1993, the Los Alamos National Laboratory Waste Management Group [CST-7 (formerly EM-7)] requested the Probabilistic Risk and Hazards Analysis Group [TSA-11 (formerly N-6)] to conduct a study of the hazards associated with several CST-7 facilities. Among these facilities are the Hazardous Waste Treatment Facility (HWTF), the HWTF Drum Storage Building (DSB), and the Mixed Waste Receiving and Storage Facility (MWRSF), which are proposed for construction beginning in 1996. These facilities are needed to upgrade the Laboratory`s storage capability for hazardous and mixed wastes and to provide treatment capabilities for wastes in cases where offsite treatment is not available or desirable. These facilities will assist Los Alamos in complying with federal and state requlations.

  8. Microsoft Word - List of topics_2015-11-12

    Office of Environmental Management (EM)

    the 2014 P&RA CoP Technical Exchange Meeting: * Confidence building in performance and risk assessments models (Kirby Biggs, November 12, 2015) * Speciation and transport of...

  9. NETL F 451.1/1-1, Categorical Exclusion Designation Form

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

    FE0025387 PRA Multiple sites in AK Environmental Resources Management Alaska Inc. (ERM); Loundsbury & Associates, Inc.; Peak Oilfield Services Company, LLC; Maritime Helicopters...

  10. Information Collection Management | Department of Energy

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

    unless the ICR is related to statistical energy information collections and customer surveys which is handled by the Energy Information Administration. Provided below are PRA...

  11. Discussions

    Broader source: Energy.gov [DOE]

    Discussions - Presentations and closing discussions of the P&RA CoP December 11-12, 2014 Technical Exchange Meeting

  12. List of Topics for Interagency Performance & Risk Assessment...

    Office of Environmental Management (EM)

    List of Topics for Interagency Performance & Risk Assessment Community of Practice (P&RA CoP) Discussion List of Topics for Interagency Performance & Risk Assessment Community of...

  13. Presentation for Hydrogen State and Regional Workshop, March...

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

    18, 1999 2 Fuel Cell Room Customer Requirements * Independent verification of 99.9999% system availability using Probabilistic Risk Analysis (PRA). * Eliminate cascade and ...

  14. Microsoft PowerPoint - 0 Ming Zhu

    Office of Environmental Management (EM)

    Status Updates on the Performance and Risk Assessment Community of Practice (P&RA CoP) ... * in-situ decontamination and decommissioning; * soil and groundwater remediation; ...

  15. Procedures for Obtaining OMB Clearance to Conduct a Survey

    SciTech Connect (OSTI)

    None

    2009-01-18

    This appendix uses two flow charts (General Clearance Process and PRA Review Process) to provide a visual image of the OMB clearance process.

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

    Open Energy Info (EERE)

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

  17. Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

    SciTech Connect (OSTI)

    Isegawa, Miho; Liu, Fengyi; Morokuma, Keiji; Maeda, Satoshi

    2014-06-28

    Photodissociation pathways of nitromethane following ? ? ?{sup *} electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH{sub 3} and NO{sub 2} ({sup 2}B{sub 2}) is formed by direct dissociation from the S{sub 1} state. Important pathways involving S{sub 1} and S{sub 0} states for production of various dissociation products CH{sub 3}NO + O ({sup 1}D), CH{sub 3}O(X{sup 2}E) + NO (X{sup 2}?), CH{sub 2}NO + OH, and CH{sub 2}O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH{sub 3}NO{sub 2}, the OH radical roaming in OH dissociation from CH{sub 2}N(O)(OH), and the NO roaming in NO dissociation from CH{sub 3}ONO.

  18. Ab initio study of MXe{sub n}{sup +} (M=Cu, Ag, and Au; n=1,2)

    SciTech Connect (OSTI)

    Li Xinying; Cao Xue

    2008-02-15

    The equilibrium geometries, vibrational frequencies, dissociation energies, and populations of the title species were studied at Hartree-Fock (HF), second-order Moeller-Plesset (MP2), and coupled-cluster singles-doubles (triples) [CCSD(T)] levels. The electron correlation effects and relativistic effects on the geometry and stability were investigated at the CCSD(T) level. Both effects stabilize title species. The populations analyses show that M-Xe bonding is dominated by electrostatic interactions and the best theoretical estimate of the dissociation energies are 1.104 and 2.260 eV for AuXe{sup +} and AuXe{sub 2}{sup +}, respectively. The Cu and Ag are weakly bonded to Xe compared to Au.

  19. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Lee, Mal Soon; McGrail, B. Peter; Rousseau, Roger J.; Glezakou, Vassiliki Alexandra

    2015-10-12

    The interface between a solid and a complex multi-component liquid forms a unique reaction environment whose structure and composition can significantly deviate from either bulk or liquid phase and is poorly understood due the innate difficulty to obtain molecular level information. Feldspar minerals, as typified by the Ca-end member Anorthite, serve as prototypical model systems to assess the reactivity and ion mobility at solid/water-bearing supercritical fluid (WBSF) interfaces due to recent X-ray based measurements that provide information on water-film formation, and cation vacancies at these surfaces. Using density functional theory based molecular dynamics, which allows the evaluation of reactivity and condensed phase dynamics on equal footing, we report on the structure and dynamics of water nucleation and surface aggregation, carbonation and Ca mobilization under geologic carbon sequestration scenarios (T=323 K and P=90 bar). We find that water has a strong enthalpic preference for aggregation on a Ca-rich, O-terminated anorthite (001) surface, but entropy strongly hinders the film formation at very low water concentrations. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies, when in contact with supercritical CO2. Cation vacancies of this type can form readily in the presence of a water layer that allows for facile and enthalpicly favorable Ca2+ extraction and solvation. Apart from providing unprecedented molecular level detail of a complex three component (mineral, water and scCO2) system), this work highlights the ability of modern capabilities of AIMD methods to begin to qualitatively and quantitatively address structure and reactivity at solid-liquid interfaces of high chemical complexity. This work was supported by the US Department of Energy, Office of Fossil Energy (M.-S. L., B. P. M. and V.-A. G.) and the Office of Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences (R.R.), and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided by PNNLs Platform for Institutional Computing (PIC), the W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energys Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

  20. Experimental and Simulated Characterization of a Beam Shaping Assembly for Accelerator- Based Boron Neutron Capture Therapy (AB-BNCT)

    SciTech Connect (OSTI)

    Burlon, Alejandro A.; Valda, Alejandro A.; Girola, Santiago; Minsky, Daniel M.; Kreiner, Andres J.

    2010-08-04

    In the frame of the construction of a Tandem Electrostatic Quadrupole Accelerator facility devoted to the Accelerator-Based Boron Neutron Capture Therapy, a Beam Shaping Assembly has been characterized by means of Monte-Carlo simulations and measurements. The neutrons were generated via the {sup 7}Li(p, n){sup 7}Be reaction by irradiating a thick LiF target with a 2.3 MeV proton beam delivered by the TANDAR accelerator at CNEA. The emerging neutron flux was measured by means of activation foils while the beam quality and directionality was evaluated by means of Monte Carlo simulations. The parameters show compliance with those suggested by IAEA. Finally, an improvement adding a beam collimator has been evaluated.

  1. A VUV photoionization measurement and ab-initio calculation of the ionization energy of gas phase SiO2

    SciTech Connect (OSTI)

    Kostko, Oleg; Ahmed, Musahid; Metz, Ricardo B.

    2008-12-05

    In this work we report on the detection and vacuum-ultraviolet (VUV) photoionization of gas phase SiO2 generated in situ via laser ablation of silicon in a CO2 molecular beam. The resulting species are investigated by single photon ionization with tunable VUV synchrotron radiation and mass analyzed using reflectron mass spectrometry. Photoionization efficiency (PIE) curves are recorded for SiO and SiO2 and ionization energy estimates are revealed from such measurements. A state-to-state ionizationenergy of 12.60 (+-0.05) eV is recorded by fitting two prominent peaks in the PIE curve for the following process: 1SUM O-Si-O --> 2PRODg [O-Si-O]+. Electronic structure calculations aid in the interpretation of the photoionization process and allow for identification of the symmetric stretch of 2PRODg [O-Si-O]+ which is observed in the PIE spectrum to be 0.11 eV (890 cm-1) above the ground state of the cation and agrees with the 892 cm-1 symmetric stretch frequency calculated at the CCSD(T)/aug-cc-pVTZ level.

  2. Ex Parte Communications, Docket Number EERE–2008–BT–STD–0005, RIN 1904–AB57

    Broader source: Energy.gov [DOE]

    On Monday, June 11, 2012, representatives from Lester Electrical and Ingersoll Rand met with DOE to discuss the Notice of Proposed Rulemaking (NOPR) for Energy Conservation Standards for Battery...

  3. Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt

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

    Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.

    2015-07-28

    A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe1–xMnxPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phasemore » diagram is demonstrated.« less

  4. Effect of chemical substitutions on photo-switching properties of 3-hydroxy-picolinic acid studied by ab initio methods

    SciTech Connect (OSTI)

    Rode, Micha? F. Sobolewski, Andrzej L.

    2014-02-28

    Effect of chemical substitutions to the molecular structure of 3-hydroxy-picolinic acid on photo-switching properties of the system operating on excited-state intramolecular double proton transfer (d-ESIPT) process [M. F. Rode and A. L. Sobolewski, Chem. Phys. 409, 41 (2012)] was studied with the aid of electronic structure theory methods. It was shown that simultaneous application of electron-donating and electron-withdrawing substitutions at certain positions of the molecular frame increases the height of the S{sub 0}-state tautomerization barrier (ensuring thermal stability of isomers) and facilitates a barrierless access to the S{sub 1}/S{sub 0} conical intersection from the Franck-Condon region of the S{sub 1} potential-energy surface. Results of study point to the conclusion that the most challenging issue for practical design of a fast molecular photoswitch based on d-ESIPT phenomenon are to ensure a selectivity of optical excitation of a given tautomeric form of the system.

  5. Precursors to potential severe core damage accidents, 1986: A status report: Main report and Appendixes A,B, and C

    SciTech Connect (OSTI)

    Minarick, J W; Harris, J D; Austin, P N; Cletcher, J W; Hagen, E W

    1988-05-01

    The Accident Sequence Precursor Program reviews licensee event reports of operational events that have occurred at LWRs to identify and categorize precursors to potential severe core-damage accidents. Accident sequences considered in the study are those associated with inadequate core cooling. Accident sequence precursors are events that are important elements in such sequences. Such precursors could be infrequent initiating events or equipment failures that, when coupled with one or more postulated events, could result in a plant condition with inadequate core cooling. Originally proposed in the Risk Assessment Review Group Report (Lewis Committee report) in 1978, the study - subsequently named the Accident Sequence Precursor Program - was initiated at the Nuclear Operations Analysis Center in 1979. Earlier reports by the program involved assessment of events that occurred in 1969-1981 and 1984-1985. The present report involves the assessment of events that occurred during 1986. A nuclear plant has safety systems for mitigating the consequences of accidents or off-normal initiating events that may occur during the course of plant operation. These systems are built to high-quality standards and are redundant; nonetheless, they have a nonzero probability of failing or being in a failed state when required to operate. This report uses LERs and other plant data, estimated system unavailabilities, the expected average frequency of initiating events (LOFWs, LOOPs, LOCAs), and event details to evaluate the potential impact of the following two situations.

  6. Phase transitions in double perovskite Sr{sub 2}ScSbO{sub 6}: An Ab-initio study

    SciTech Connect (OSTI)

    Ray, Rajyavardhan; Kumar, Uday; Sinha, T. P.

    2014-04-24

    First Principles study of the electronic properties of recently synthesized double perovskite Sr{sub 2}ScSbO{sub 6} have been performed using density functional theory. With increasing temperature, the Sr compound undergoes three structural phase transitions at 400K, 550K and 650K approximately, leading to the following sequence of phases: P21/n ? I2/m ? I4/m ? Fm-3m. Starting from the monoclinic phase P21/n at room temperature, resulting from the Sc/Sb ordering, the electronic structure for the tetragonal I4/m at 613K and cubic Fm-3m for T?660K has been studied in terms of the density of states and band-structure. Presence of large band gap, both direct and indirect, has been reported and analyzed.

  7. Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations

    SciTech Connect (OSTI)

    Liu, Miao; Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele; Jain, Anubhav; Ceder, Gerbrand; Persson, Kristin A.

    2014-12-16

    In this study, batteries that shuttle multivalent ions such as Mg2+ and Ca2+ ions are promising candidates for achieving higher energy density than available with current Li-ion technology. Finding electrode materials that reversibly store and release these multivalent cations is considered a major challenge for enabling such multivalent battery technology. In this paper, we use recent advances in high-throughput first-principles calculations to systematically evaluate the performance of compounds with the spinel structure as multivalent intercalation cathode materials, spanning a matrix of five different intercalating ions and seven transition metal redox active cations. We estimate the insertion voltage, capacity, thermodynamic stability of charged and discharged states, as well as the intercalating ion mobility and use these properties to evaluate promising directions. Our calculations indicate that the Mn2O4 spinel phase based on Mg and Ca are feasible cathode materials. In general, we find that multivalent cathodes exhibit lower voltages compared to Li cathodes; the voltages of Ca spinels are ~0.2 V higher than those of Mg compounds (versus their corresponding metals), and the voltages of Mg compounds are ~1.4 V higher than Zn compounds; consequently, Ca and Mg spinels exhibit the highest energy densities amongst all the multivalent cation species. The activation barrier for the Al? ion migration in the Mn?O? spinel is very high (~1400 meV for Al3+ in the dilute limit); thus, the use of an Al based Mn spinel intercalation cathode is unlikely. Amongst the choice of transition metals, Mn-based spinel structures rank highest when balancing all the considered properties.

  8. Ab initio study on noncompensated CrO codoping of GaN for enhanced solar energy conversion

    SciTech Connect (OSTI)

    Pan, Hui; Gu, Baohua; Eres, Gyula; Zhang, Zhenyu

    2010-03-01

    We describe a novel photocatalyst obtained by codoping GaN with CrO, according to a new "noncompensated" codoping concept based on first-principles calculations. The approach enables controllable narrowing of the GaN band gap with significantly enhanced carrier mobility and photocatalytic activity in the visible light region and thus offers immense potential for application in solar energy conversion, water splitting, and a variety of solar-assisted photocatalysis. Our calculations indicate that the formation energy for the cation doping is greatly reduced by noncompensated codoping with an anion. Although Cr doping alone can split the band gap with the formation of an intermediate band, the mobility is low due to carrier trapping by the localized states. The first-principles calculations also demonstrate that CrO codoping of GaN shifts the Fermi level into the conduction band resulting in high carrier density and mobility.

  9. Ab initio study of Fe{sub 2}MnZ (Al, Si, Ge) Heusler alloy using GGA approximation

    SciTech Connect (OSTI)

    Jain, Vivek Kumar Jain, Vishal Lakshmi, N. Venugopalan, K.

    2014-04-24

    Density functional theory based on FP-LAPW method used to investigate the electronic structure of Fe{sub 2}MnZ, shows that the total spin magnetic moment shows a trend consistent with the SlaterPauling curve. The Fe and Mn magnetic moment depend on choice of Z element although the magnetic moment of Z element is negative and less than 0.1 ?{sub B}. Spin polarization calculations evidence 100% spin polarization for Fe{sub 2}MnSi. Fe{sub 2}MnAl and Fe{sub 2}MnGe show metallic behavior with 93%, 98% spin polarization.

  10. Project W-314 sn-634 transfer line a-b to ax-b acceptance for beneficial use

    SciTech Connect (OSTI)

    Warnick, T. L.

    1997-09-29

    Program/Project Title: Project W-314, Tank Farm Restoration and Safe Operation, Phase I Component/System: SN-630 Transfer Line (AZ-02A to AN-B) September 15, 1997.

  11. Methylthiol adsorption on GaAs(100)-(2 x 4) surface: Ab initio quantum-chemical analysis

    SciTech Connect (OSTI)

    Lebedev, M. V.

    2008-09-15

    Quantum-chemical cluster calculations within the density functional theory are performed to study the mechanism of adsorption of the methylthiol molecule CH{sub 3}SH on an As-As dimer on a GaAs (100) surface. It is shown that the adsorption of the molecule can proceed through dissociation of either the S-H or C-S bond. The lowest energy has the state of dissociative adsorption with the rupture of the C-S bond resulting in the formation of a methane molecule and sulfur adatom incorporated between surface arsenic atoms constituting the dimer. A somewhat higher energy has the state of dissociative adsorption with the rupture of the S-H bond. In this state the CH{sub 3}S-radical is adsorbed at an arsenic atom constituting dimer and the hydrogen atom is adsorbed at a gallium atom bonded to this arsenic atom. These two states provide chemical and electronic passivation of the semiconductor surface.

  12. Ex Parte Meeting between DOE and California Energy Commission Docket No EERE2008BTSTD0005 RIN 1904AB57

    Broader source: Energy.gov [DOE]

    The California Energy Commission (Energy Commission) expressed concern about the differences in the stringency of California standards and the proposed DOE standards.  The Energy Commission...

  13. Many-body ab-initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

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

    Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.

    2015-10-28

    We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymoredefect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.less

  14. Augmenting Probabilistic Risk Assesment with Malevolent Initiators

    SciTech Connect (OSTI)

    Curtis Smith; David Schwieder

    2011-11-01

    As commonly practiced, the use of probabilistic risk assessment (PRA) in nuclear power plants only considers accident initiators such as natural hazards, equipment failures, and human error. Malevolent initiators are ignored in PRA, but are considered the domain of physical security, which uses vulnerability assessment based on an officially specified threat (design basis threat). This paper explores the implications of augmenting and extending existing PRA models by considering new and modified scenarios resulting from malevolent initiators. Teaming the augmented PRA models with conventional vulnerability assessments can cost-effectively enhance security of a nuclear power plant. This methodology is useful for operating plants, as well as in the design of new plants. For the methodology, we have proposed an approach that builds on and extends the practice of PRA for nuclear power plants for security-related issues. Rather than only considering 'random' failures, we demonstrated a framework that is able to represent and model malevolent initiating events and associated plant impacts.

  15. A Regulator’s Perspective on Assessing Temporal Uncertainty

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  16. A Regulator’s Perspective on Interpretation of Performance and Risk Assessment Results

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  17. Deep Borehole Disposal (DBD) Performance Assessment

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  18. Cementitious Barrier Partnership Program Update

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  19. Analysis of Environmental Monitoring Data Following Site Closure...

    Office of Environmental Management (EM)

    and Risk Assessment Community of Practice Annual Technical Exchange Meeting Richard Bush, Program Manager December 11, 2014 To view all the P&RA CoP 2014 Technical Exchange...

  20. Status of SRS Liquid Waste Performance Assessment Program

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  1. Scaling of Saltstone Disposal Facility Testing

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  2. Interstate Technology & Regulatory Council (ITRC) Remediation...

    Office of Environmental Management (EM)

    Council (ITRC) Remediation Management of Complex Sites: Case Studies and Guidance Hope Lee Pacific Northwest National Laboratory December 17, 2014 To view all the P&RA CoP...

  3. Summary of NWTRB Deep Borehole Disposal Workshop

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  4. E-Area Performance Assessment

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  5. Approaches for Uncertainty Quantification and Sensitivity Analysis

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  6. Code development incorporating environmental, safety, and economic aspects of fusion reactors (FY 89--91). Final report

    SciTech Connect (OSTI)

    Ho, S.K.; Fowler, T.K.; Holdren, J.P. [eds.

    1991-11-01

    This report discusses the following aspects of Fusion reactors.: Activation Analysis; Tritium Inventory; Environmental and Safety Indices and Their Graphical Representation; Probabilistic Risk Assessment (PRA) and Decision Analysis; Plasma Burn Control -- Application to ITER; and Other Applications.

  7. Code development incorporating environmental, safety, and economic aspects of fusion reactors (FY 89--91)

    SciTech Connect (OSTI)

    Ho, S.K.; Fowler, T.K.; Holdren, J.P. (eds.)

    1991-11-01

    This report discusses the following aspects of Fusion reactors.: Activation Analysis; Tritium Inventory; Environmental and Safety Indices and Their Graphical Representation; Probabilistic Risk Assessment (PRA) and Decision Analysis; Plasma Burn Control -- Application to ITER; and Other Applications.

  8. Information Management and Supporting Documentation

    Office of Energy Efficiency and Renewable Energy (EERE)

    The Paperwork Reduction Act (PRA) of 1995 requires each Federal agency to seek and obtain approval from the Office of Management and Budget (OMB) before undertaking a collection of information...

  9. May 20, 2015 Webinar - Guidance for Conducting Technical Analyses...

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

    - Guidance for Conducting Technical Analyses for 10 CFR Part 61 by Mr. Chris Grossman (NRC) Agenda - May 20, 2015 - P&RA CoP Webinar Presentation - Guidance for Conducting...

  10. Liners and Covers: Field Performance & Life Expectancy | Department...

    Office of Environmental Management (EM)

    of Practice Annual Technical Exchange Meeting 11-12 December 2014 Las Vegas, Nevada, USA To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video...

  11. The Hanford Site-Wide Risk Review Project | Department of Energy

    Office of Environmental Management (EM)

    December 11, 2014 To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video Presentation PDF icon The Hanford Site-Wide Risk Review Project More...

  12. Highlights from a Workshop Series: Best Practices for Risk-Informed...

    Office of Environmental Management (EM)

    Technical Exchange Meeting To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video Presentation PDF icon Highlights from a Workshop Series: Best...

  13. Hanford Site Waste Management Area C Performance Assessment ...

    Office of Environmental Management (EM)

    Exchange December 11-12, 2014 To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video Presentation - Part 1 Video Presentation - Part 2 PDF icon Hanford...

  14. ASCEM Software Capabilities and Performance Assessment Deployments...

    Office of Environmental Management (EM)

    11-12, 2014 Las Vegas NM To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video Presentation PDF icon ASCEM Software Capabilities and Performance...

  15. On Performance of Covers and Liners In Performance Assessments...

    Office of Environmental Management (EM)

    December 11 and 12, 2014 To view all the P&RA CoP 2014 Technical Exchange Meeting videos click here. Video Presentation PDF icon On Performance of Covers and Liners In...

  16. June 3, 2014 Webinar- Features, Events, and Processes: Practical Considerations for Development and Selection of Scenarios

    Broader source: Energy.gov [DOE]

    P&RA CoP Webinar - June 3, 2014 - Features, Events, and Processes: Practical Considerations for Development and Selection of Scenarios Geoff Freeze (SNL) and Roger Seitz (SRNL)

  17. Baseline Risk Assessment for 200-BP-5 Groundwater Operable Unit

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  18. Quality Assurance for Performance Assessment Modeling

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  19. Performance Assessment of the Portsmouth On-Site Waste Disposal Facility

    Broader source: Energy.gov [DOE]

    Presentation from the 2015 Annual Performance and Risk Assessment (P&RA) Community of Practice (CoP) Technical Exchange Meeting held in Richland, Washington on December 15-16, 2015.

  20. Step by Step Instructions

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

    Step by Step Instructions For Completing An Information Collection Request 1. A determination must be made if a Federal entity has an Information Collection Request (ICR). To assist in making that determination, the Paperwork Reduction Act (PRA)states the following: The PRA requires each Federal agency to seek and obtain Office of Management and Budget (OMB) approval before undertaking a collection of information directed to ten or more people of the general public, including federal

  1. Infrastructure Security EXCEPTIONAL SERVICE IN THE NATIONAL INTEREST

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

    A New Age of Risk Assessment A probabilistic risk assessment (PRA), which is sometimes referred to as probabilistic safety assessment (PSA), is a systematic, logical analysis process. This powerful tool helps ensure the safe design and operation of complex engineered systems that have the potential for significant failure consequences. Sandia National Laboratories is a leader in the development and application of PRA methods in both civilian nuclear power and defense applications. In the past,

  2. PAPERWORK REDUCTION ACT OF 1995

    Energy Savers [EERE]

    the Chief Information Officer PAPERWORK REDUCTION ACT OF 1995 U. S. DEPARTMENT OF ENERGY INFORMATION COLLECTION MANAGEMENT PROGRAM Chris Rouleau, PRA Officer Records Management Division Office of the Associate Chief Information Officer for IT Planning, Architecture and E-Government Office of the Chief Information Officer Office of the Chief Information Officer 2/16/2010 2 TOPICS  Paperwork Reduction Act (PRA) of 1995 - Law  Paperwork Reduction Act - Overview  Information Collection

  3. Information Collection Management | Department of Energy

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

    Information Collection Management Information Collection Management Forms44.jpg The Paperwork Reduction Act (PRA) of 1995 requires federal agencies and government-owned, contractor-operated facilities to obtain approval from the Office of Management and Budget (OMB) before requesting most types of information from the public, including forms, interviews, and record-keeping requirements, among others. DOE's Chief Information Officer (CIO) is the Senior Official responsible for DOE PRA compliance.

  4. Facility Name Facility Name Facility FacilityType Owner Developer...

    Open Energy Info (EERE)

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

  5. Data:F6a24607-3665-498e-a33b-8005285ab22c | Open Energy Information

    Open Energy Info (EERE)

    under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information 2. Demand 3. Energy << Previous 1 2 3 Next >> Basic Information...

  6. Data:268a6ab0-f6e0-46c5-8789-eed623d5c3de | Open Energy Information

    Open Energy Info (EERE)

    under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic Information 2. Demand 3. Energy << Previous 1 2 3 Next >> Basic Information...

  7. Glucose and Fructose to Platform Chemicals: Understanding the Thermodynamic Landscapes of Acid-Catalysed Reactions Using High-Level ab Initio Methods

    SciTech Connect (OSTI)

    Assary, Rajeev S.; Kim, Taijin; Low, John; Greeley, Jeffrey P.; Curtiss, Larry A.

    2012-12-28

    Molecular level understanding of acid-catalysed conversion of sugar molecules to platform chemicals such as hydroxy-methyl furfural (HMF), furfuryl alcohol (FAL), and levulinic acid (LA) is essential for efficient biomass conversion. In this paper, the high-level G4MP2 method along with the SMD solvation model is employed to understand detailed reaction energetics of the acid-catalysed decomposition of glucose and fructose to HMF. Based on protonation free energies of various hydroxyl groups of the sugar molecule, the relative reactivity of gluco-pyranose, fructo-pyranose and fructo-furanose are predicted. Calculations suggest that, in addition to the protonated intermediates, a solvent assisted dehydration of one of the fructo-furanosyl intermediates is a competing mechanism, indicating the possibility of multiple reaction pathways for fructose to HMF conversion in aqueous acidic medium. Two reaction pathways were explored to understand the thermodynamics of glucose to HMF; the first one is initiated by the protonation of a C2OH group and the second one through an enolate intermediate involving acyclic intermediates. Additionally, a pathway is proposed for the formation of furfuryl alcohol from glucose initiated by the protonation of a C2OH position, which includes a CC bond cleavage, and the formation of formic acid. The detailed free energy landscapes predicted in this study can be used as benchmarks for further exploring the sugar decomposition reactions, prediction of possible intermediates, and finally designing improved catalysts for biomass conversion chemistry in the future.

  8. Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area, and point defects: An ab initio study

    SciTech Connect (OSTI)

    Ma, Bo; Wen, Yanwei E-mail: bshan@mail.hust.edu.cn; Gong, Cheng; Cho, Kyeongjae; Chen, Rong; Shan, Bin E-mail: bshan@mail.hust.edu.cn

    2014-05-14

    A systematic first-principles non-equilibrium Green's function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the termination of the graphene edge, contact area, and point defect in contacted graphene are investigated. Notable differences are observed in structural configurations and electronic transport characteristics of these metal-graphene contacts, depending on the metal species and aforementioned influencing factors. It is found that the enhanced chemical reactivity of the graphene due to dangling bonds from either the unsaturated graphene edge or point defects strengthens the metal-graphene bonding, leading to a considerable contact resistance reduction for weakly interacting metals Au and Ag. For stronger interacting metals Pt and Cu, a slightly reduced contact resistance is found due to such influencing factors. However, the wetting metals Ni and Pd most strongly hybridize with graphene, exhibiting negligible dependence on the above influencing factors. This study provides guidance for the optimization of metal-graphene contacts at an atomic scale.

  9. Exploring electrical conductivity anomalies across the martensite transition in Fe{sub 7}Pd{sub 3} ferromagnetic shape memory alloys: Experiments and ab-initio calculations

    SciTech Connect (OSTI)

    Arabi-Hashemi, A.; Mayr, S. G.

    2015-03-02

    Conductivity in Fe{sub 7}Pd{sub 3} is characterized by an anomalous increase when traversing the facecenteredcubic (fcc) austenite to facecenteredtetragonal (fct) martensite transition, contrary to most other conventional and ferromagnetic shape memory alloys. Experiments on molecular beamepitaxygrown single crystals indicate a resistivity change of ?20% during the transformation on top of a quadratic temperature dependence reaching up to room temperature. The physical foundations of residual resistivity changes along the full Bain path are addressed by a Kubo Greenwood approach within the framework of density functional theory. To do so, a concept to reliably extract the DC conductivities is proposed that yields reproducible results consistent with experiments. Finding that conductivity peaks in the fct phase, we identify a large density of states paired with high velocities at the Fermi level in the majority spin subbands in presence of minimum sd electron scattering as underlying physical origin.

  10. Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces. Aberration-Corrected STEM Imaging and ab-initio Calculations

    SciTech Connect (OSTI)

    Han, Chang W.; Iddir, Hakim; Uzun, Alper; Curtiss, Larry A.; Browning, Nigel D.; Gates, Bruce C.; Ortalan, Volkan

    2015-11-06

    To address the challenge of fast, direct atomic-scale visualization of the diffusion of atoms and clusters on surfaces, we used aberration-corrected scanning transmission electron microscopy (STEM) with high scan speeds (as little as ~0.1 s per frame) to visualize the diffusion of (1) a heavy atom (Ir) on the surface of a support consisting of light atoms, MgO(100), and (2) an Ir3 cluster on MgO(110). Sequential Z-contrast images elucidate the diffusion mechanisms, including the hopping of Ir1 and the rotational migration of Ir3 as two Ir atoms remain anchored to the surface. Density functional theory (DFT) calculations provided estimates of the diffusion energy barriers and binding energies of the iridium species to the surfaces. The results show how the combination of fast-scan STEM and DFT calculations allow real-time visualization and fundamental understanding of surface diffusion phenomena pertaining to supported catalysts and other materials.

  11. Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of pi-pi, CH/pi, and SH/pi Interactions

    SciTech Connect (OSTI)

    Sumpter, Bobby G; Sherrill, David; Sinnokrot, Mutasem O; Marshall, Michael S.; Hohenstein, Edward G.; Walker, Ross; Gould, Ian R

    2009-01-01

    Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechani- cal potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH4 complex, and the benzene-H2S complex. All of the force fields are semi-quantitatively correct, but none of them is consistently reliable quantitatively. Re-optimization of Lennard-Jones parameters and symmetry-adapted perturbation theory analysis for the benzene dimer suggests that better agreement cannot be expected unless more flexible functional forms (particularly for the electrostatic contributions)are employed for the empirical force fields.

  12. Docket No. EERE– 2008–BT–STD–0005, RIN 1904–AB57 Ex parte communication DOE Meeting of June 13, 2012

    Broader source: Energy.gov [DOE]

    This memorandum for the record provides a summary of a June 13, 2012, meeting with U.S. Department of Energy staff concerning DOE’s proposed rulemaking regarding amended energy conservation...

  13. Ab initio construction of magnetic phase diagrams in alloys: The case of Fe1-xMnxPt

    SciTech Connect (OSTI)

    Pujari, B. S.; Larson, P.; Antropov, V. P.; Belashchenko, K. D.

    2015-07-28

    A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. The application to the Fe1–xMnxPt “magnetic chameleon” system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated.

  14. An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO{sup +}), and anionic (BO{sup ?}) species

    SciTech Connect (OSTI)

    Magoulas, Ilias; Kalemos, Apostolos

    2014-09-28

    The BO neutral, cationic, and anionic molecular species have been painstakingly studied through multireference configuration interaction and single reference coupled cluster methods employing basis sets of quintuple cardinality. Potential energy curves have been constructed for 38 (BO), 37 (BO{sup +}), and 12 (BO{sup ?}) states and the usual molecular parameters have been extracted most of which are in very good agreement with the scarce experimental data. Numerous avoided crossings appear on more or less all of the studied states of the neutral and cationic species challenging the validity of the Born Oppenheimer approximation. Finally, all excited states of the anionic system lie above the ground state of the neutral BO system and are therefore resonances.

  15. Ab-initio study of spinel type CoIn{sub 2}S{sub 4} in PM, FM and AFM regime

    SciTech Connect (OSTI)

    Singh, Poonam Sharma, Monika Kumari, Meena Verma, U. P.

    2014-04-24

    We have performed first principle calculations for the CoIn{sub 2}S{sub 4} sulfo-spinel compound in paramagnetic, ferromagnetic and antiferromagnetic phases using the full potential linearized augmented plane wave method within the frame of density functional theory. This paper presents the data concerning the crystal structure, electronic band structure and magnetic behavior of CoIn{sub 2}S{sub 4}. Obtained results are in good agreement with the experimental data.

  16. A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

    SciTech Connect (OSTI)

    Sharada, Shaama Mallikarjun; Bell, Alexis T. E-mail: bell@cchem.berkeley.edu; Head-Gordon, Martin E-mail: bell@cchem.berkeley.edu

    2014-04-28

    The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddle points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.

  17. Comment on Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches

    SciTech Connect (OSTI)

    Sderlind, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Landa, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Turchi, P. E. A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-01

    In a recent paper, Xie et al. [Phys. Rev. B 88, 235128 (2013)], report that the density-functional theory (DFT) with the so-called DFT plus Hubbard U (DFT+U) modification improves energetics, volumes, and formation enthalpies over the standard form of DFT for uranium metal and U-Zr alloys. Also, spin-orbit coupling (SOC) was argued to advance the aforementioned properties in these systems. We demonstrate, contrarily, that neither the Hubbard U approach nor SOC is necessary for a correct description of uranium metal and U-Zr alloys. We further illustrate that the combination of DFT+U and SOC in the projector augmented-wave calculations by Xie et al. results in unrealistically large volume expansions, particularly for ?-U, in stark contrast to all previous calculations for elemental uranium. This in turn may also explain why the DFT+U with SOC model predicts negative enthalpy of mixing in the U-Zr alloy system contradicting conventional DFT as well as one of the main features of the experimental U-Zr phase diagram. The assertion by Xie et al. that DFT+U is an improvement over DFT for these systems is illustrated to be incorrect.

  18. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    SciTech Connect (OSTI)

    Arghavani Nia, Borhan; Sedighi, Matin; Shahrokhi, Masoud; Moradian, Rostam

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchangecorrelation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the ??N direction; while in the cubic phase there is a direct-gap at the ? point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. It is found that the hexagonal phase is an indirect gap semiconductor. Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the ? point in the cubic phase. By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  19. Documentation - Laboratory for Laser Energetics

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

    6 - Optical Manufacturing Volume X Subsystem and Component Maintenance Inspection of Cavity Structure Optics (S-AB-P-372) Optics Cleaning Procedure (S-AB-P-361) Inspection of CSF Lens Cell (S-AB-P-373) Inspect DM Unit (S-AB-P-369) Inspect FCC (S-AB-P-371) Inspect Focus Lenses and Vacuum Windows (S-AB-P-370) Inspect GCC (S-AB-P-367) Inspect PEPC Unit (S-AB-P-366) Inspect PMA Optics (S-AB-P-375) Inspect Switchyard Optics (S-AB-P-376) Inspection of SP Transport Optics (S-AB-P-362) Inspection of

  20. Documentation - Laboratory for Laser Energetics

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

    8 - Contamination Control Volume X Subsystem and Component Maintenance Contamination Control (S-AB-P-053) Omega EP Facility Contamination Control Plan (S-AB-P-119) Clean EP Beamline Structures (S-AB-P-306) Clean EP Target Area Structures (S-AB-P-307) Clean GCC Platform (S-AB-P-308) Clean Cleanroom Walls (S-AB-P-309) Clean Cleanroom Floors (S-AB-P-310) Clean Cleanroom Equipment (S-AB-P-311) Clean Anteroom (S-AB-P-313) Clean Amplifier Structures (S-AB-P-314) Clean Overhead Crane(S-AB-P-315) Omega

  1. Documentation - Laboratory for Laser Energetics

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

    4 - Control System Volume X Subsystem and Component Maintenance EP Controls Index and Schedules (S-AB-P-019) Check Warning Sirens and Strobes (S-AB-P-391) AFC Annual Maintenance (S-AB-P-393) Battery Replacement - PLC (S-AB-P-381) Warning Signs (S-AB-P-389) Facility Door Interlocks (S-AB-P-390) Public Address System Testing (S-AB-P-392) HTS Filter replacement (S-AB-P-394) Laser Bay Non-Amplifier Structure Grounding (S-AB-P-385) 500 KVA Controls (S-AB-P-388) Comments Address document comments,

  2. Use of limited data to construct Bayesian networks for probabilistic risk assessment.

    SciTech Connect (OSTI)

    Groth, Katrina M.; Swiler, Laura Painton

    2013-03-01

    Probabilistic Risk Assessment (PRA) is a fundamental part of safety/quality assurance for nuclear power and nuclear weapons. Traditional PRA very effectively models complex hardware system risks using binary probabilistic models. However, traditional PRA models are not flexible enough to accommodate non-binary soft-causal factors, such as digital instrumentation&control, passive components, aging, common cause failure, and human errors. Bayesian Networks offer the opportunity to incorporate these risks into the PRA framework. This report describes the results of an early career LDRD project titled %E2%80%9CUse of Limited Data to Construct Bayesian Networks for Probabilistic Risk Assessment%E2%80%9D. The goal of the work was to establish the capability to develop Bayesian Networks from sparse data, and to demonstrate this capability by producing a data-informed Bayesian Network for use in Human Reliability Analysis (HRA) as part of nuclear power plant Probabilistic Risk Assessment (PRA). This report summarizes the research goal and major products of the research.

  3. Documentation - Laboratory for Laser Energetics

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

    4 - Beamlines Volume IX Subsystem Startup and Shutdown Procedures (S-AB-P-013) ALT Checklists ALT Pre-Operations Checklist (S-AB-P-155) IRAT Startup Alignment Check (S-AB-P-111) UV Startup Alignment Check (S-AB-P-178) FCC Startup Retro-Alignment Check (S-AB-P-194) SPDP Startup Alignment Check (S-AB-P-184) UVAT to UVDP ASPs Centering Procedure (S-AB-P-264) UV Daily Startup Alignment Check (S-AB-P-483) BLO Checklists Beamlines Operator Pre-operations Checklist (S-AB-P-156) Main Beamline Alignment

  4. Documentation - Laboratory for Laser Energetics

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

    3 - Power Conditioning Volume IX Subsystem Startup and Shutdown Procedures (S-AB-P-012) Power Conditioning Unit Startup (S-AB-P-096) Power Conditioning Unit Shutdown (S-AB-P-097) Power Conditioning Unit Safing (S-AB-P-098) PAM Power Conditioning Unit Safing (S-AB-P-514

  5. SAPHIRE 8 Volume 3 - Users' Guide

    SciTech Connect (OSTI)

    C. L. Smith; K. Vedros; K. J. Kvarfordt

    2011-03-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE is funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory (INL). The INL's primary role in this project is that of software developer. However, the INL also plays an important role in technology transfer by interfacing and supporting SAPHIRE users comprised of a wide range of PRA practitioners from the NRC, national laboratories, the private sector, and foreign countries. SAPHIRE can be used to model a complex systems response to initiating events, quantify associated damage outcome frequencies, and identify important contributors to this damage (Level 1 PRA) and to analyze containment performance during a severe accident and quantify radioactive releases (Level 2 PRA). It can be used for a PRA evaluating a variety of operating conditions, for example, for a nuclear reactor at full power, low power, or at shutdown conditions. Furthermore, SAPHIRE can be used to analyze both internal and external initiating events and has special features for transforming models built for internal event analysis to models for external event analysis. It can also be used in a limited manner to quantify risk in terms of release consequences to both the public and the environment (Level 3 PRA). This reference guide will introduce the SAPHIRE Version 8.0 software. A brief discussion of the purpose and history of the software is included along with general information such as installation instructions, starting and stopping the program, and some pointers on how to get around inside the program. Next, database concepts and structure are discussed. Following that discussion are nine sections, one for each of the menu options on the SAPHIRE main menu, wherein the purpose and general capabilities for each option are furnished. Next, the capabilities and limitations of the software are provided.

  6. Peer Review of NRC Standardized Plant Analysis Risk Models

    SciTech Connect (OSTI)

    Anthony Koonce; James Knudsen; Robert Buell

    2011-03-01

    The Nuclear Regulatory Commission (NRC) Standardized Plant Analysis Risk (SPAR) Models underwent a Peer Review using ASME PRA standard (Addendum C) as endorsed by NRC in Regulatory Guide (RG) 1.200. The review was performed by a mix of industry probabilistic risk analysis (PRA) experts and NRC PRA experts. Representative SPAR models, one PWR and one BWR, were reviewed against Capability Category I of the ASME PRA standard. Capability Category I was selected as the basis for review due to the specific uses/applications of the SPAR models. The BWR SPAR model was reviewed against 331 ASME PRA Standard Supporting Requirements; however, based on the Capability Category I level of review and the absence of internal flooding and containment performance (LERF) logic only 216 requirements were determined to be applicable. Based on the review, the BWR SPAR model met 139 of the 216 supporting requirements. The review also generated 200 findings or suggestions. Of these 200 findings and suggestions 142 were findings and 58 were suggestions. The PWR SPAR model was also evaluated against the same 331 ASME PRA Standard Supporting Requirements. Of these requirements only 215 were deemed appropriate for the review (for the same reason as noted for the BWR). The PWR review determined that 125 of the 215 supporting requirements met Capability Category I or greater. The review identified 101 findings or suggestions (76 findings and 25 suggestions). These findings or suggestions were developed to identify areas where SPAR models could be enhanced. A process to prioritize and incorporate the findings/suggestions supporting requirements into the SPAR models is being developed. The prioritization process focuses on those findings that will enhance the accuracy, completeness and usability of the SPAR models.

  7. Documentation - Laboratory for Laser Energetics

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

    3 - Power Conditioning Volume IX Subsystem Startup and Shutdown Procedures (S-AB-P-012) Power Conditioning Unit Startup (S-AB-P-096) Power Conditioning Unit Shutdown (S-AB-P-097)...

  8. Documentation - Laboratory for Laser Energetics

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

    and Shutdown (S-AB-P-177) Sources Scientific Camera Startup and Shutdown (S-AB-P-116) ROSS Camera Startup and Shutdown (S-AB-P-118) ROSS Software Startup and Shutdown...

  9. Low Power and Shutdown Risk Assessment Benchmarking Study

    SciTech Connect (OSTI)

    J.Mitman, J. Julius, R. Berucio, M. Phillips, J. Grobbelaaar, D. Bley, R. Budniz

    2002-12-15

    (B204)Probabilistic risk assessment (PRA) insights are now used by the United States Nuclear Regulatory Commission (USNRC) to confirm the level of safety for plant operations and to justify changes in nuclear power plant operating requirements, both on an exception basis and as changeds to a plant's licensing basis. This report examines qualitative and quantitative risk assessments during shutdown plant states, providing feedback to utilities in the use of qualitative models for outage risk management, and also providing input to the development of the American Nuclear Society (ANS) Low Power and Shutdown PRA Standard.

  10. Uncertainty Quantification in the Reliability and Risk Assessment of Generation IV Reactors: Final Scientific/Technical Report

    SciTech Connect (OSTI)

    Vierow, Karen; Aldemir, Tunc

    2009-09-10

    The project entitled, Uncertainty Quantification in the Reliability and Risk Assessment of Generation IV Reactors, was conducted as a DOE NERI project collaboration between Texas A&M University and The Ohio State University between March 2006 and June 2009. The overall goal of the proposed project was to develop practical approaches and tools by which dynamic reliability and risk assessment techniques can be used to augment the uncertainty quantification process in probabilistic risk assessment (PRA) methods and PRA applications for Generation IV reactors. This report is the Final Scientific/Technical Report summarizing the project.

  11. Exploring the speed and performance of molecular replacement...

    Office of Scientific and Technical Information (OSTI)

    ab initio protein models Citation Details In-Document Search Title: Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models Two ...

  12. Documentation - Laboratory for Laser Energetics

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

    5 - Experimental Systems Volume IX Subsystem Startup and Shutdown Procedures (S-AB-P-014) Equipment Target Chamber Pump-down (S-AB-P-202) Target Chamber Venting (S-AB-P-203) GCC Pump-down (S-AB-P-204) Grating Compressor Chamber Venting Procedure (S-AB-P-205) Omega EP Off-Axis Parabola Inserter and Manipulator (S- AB-P-414) Checklists ESO Pre-Operations Checklist (S-AB-P-172) ESO Securing Checklist (S-AB-P-175

  13. Documentation - Laboratory for Laser Energetics

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

    1 - Shot Director Operating Checklists Volume VIII System Shot Operations Manual S-AB-P-004 Shot Director Watch Startup Checklists (S-AB-P-048) Shot Type 1: Shot Director Checklists (S-AB-P-049) Shot Type 2: Shot Director Checklists (S-AB-P-050) Shot Type 3: Shot Director Checklists (S-AB-P-051) Shot Type 4: Shot Director Checklists (S-AB-P-057) Shot Type 5: Shot Director Checklists (S-AB-P-058) Shot Type 6: Shot Director Checklists (S-AB-P-059) Shot Type 7-EP Only: Shot Director Checklists

  14. 1

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

    could result from rechargeable 'chemical fuel tank' Ammonia borane (AB) is a potential hydrogen releasing fuel. In this Los Alamos National Laboratory graphic, the AB would be...

  15. Magnetic structures of FeTiO{sub 3}-Fe{sub 2}O{sub 3} solid solution thin films studied by soft X-ray magnetic circular dichroism and ab initio multiplet calculations

    SciTech Connect (OSTI)

    Hojo, H. E-mail: fujita@dipole7.kuic.kyoto-u.ac.jp; Fujita, K. E-mail: fujita@dipole7.kuic.kyoto-u.ac.jp; Matoba, T.; Tanaka, K.; Ikeno, H.; Mizoguchi, T.; Tanaka, I.; Nakamura, T.; Takeda, Y.; Okane, T.

    2014-03-17

    The solid solutions between ilmenite (FeTiO{sub 3}) and hematite (α-Fe{sub 2}O{sub 3}) have recently attracted considerable attention as a spintronic material due to their interesting magnetic and electrical properties. In this study, the electronic and magnetic structures of epitaxially grown 0.6FeTiO{sub 3}·0.4Fe{sub 2}O{sub 3} solid solution thin films were investigated by combining x-ray absorption near-edge structure (XANES), x-ray magnetic circular dichroism (XMCD) for two different crystallographic projections, and first-principles theoretical calculations. The Fe L-edge XANES and XMCD spectra reveal that Fe is in the mixed-valent Fe{sup 2+}–Fe{sup 3+} states while Fe{sup 2+} ions are mainly responsible for the magnetization. Moreover, the experimental Fe L-edge XANES and XMCD spectra change depending on the incident x-ray directions, and the theoretical spectra explain such spectral features. We also find a large orbital magnetic moment, which can originate the magnetic anisotropy of this system. On the other hand, although the valence state of Ti was interpreted to be 4+ from the Ti L-edge XANES, XMCD signals indicate that some electrons are present in the Ti-3d orbital, which are coupled antiparallel to the magnetic moment of Fe{sup 2+} ions.

  16. Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

    SciTech Connect (OSTI)

    Schleife, A; Bechstedt, F

    2012-02-15

    Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.

  17. CO{sub 2} capture properties of lithium silicates with different ratios of Li{sub 2}O/SiO{sub 2}: an ab initio thermodynamic and experimental approach

    SciTech Connect (OSTI)

    Yuhua Duan, Yuhua; Pfeiffer, Heriberto; Li, Bingyun, Romero-Ibarra, Issis C; Sorescu, Dan C; Luebke, David; Halley, J Woods

    2013-06-05

    The lithium silicates have attracted scientific interest due to their potential use as high-temperature sorbents for CO{sub 2} capture. The electronic properties and thermodynamic stabilities of lithium silicates with different Li{sub 2}O/SiO{sub 2} ratios (Li{sub 2}O, Li{sub 8}SiO{sub 6}, Li{sub 4}SiO{sub 4}, Li{sub 6}Si{sub 2}O{sub 7}, Li{sub 2}SiO{sub 3}, Li{sub 2}Si{sub 2}O{sub 5}, Li{sub 2}Si{sub 3}O{sub 7}, and a-SiO{sub 2}) have been investigated by combining first-principles density functional theory with lattice phonon dynamics. All these lithium silicates examined are insulators with band-gaps larger than 4.5 eV. By decreasing the Li{sub 2}O/SiO{sub 2} ratio, the first valence bandwidth of the corresponding lithium silicate increases. Additionally, by decreasing the Li{sub 2}O/SiO{sub 2} ratio, the vibrational frequencies of the corresponding lithium silicates shift to higher frequencies. Based on the calculated energetic information, their CO{sub 2} absorption capabilities were extensively analyzed through thermodynamic investigations on these absorption reactions. We found that by increasing the Li{sub 2}O/SiO{sub 2} ratio when going from Li{sub 2}Si{sub 3}O{sub 7} to Li{sub 8}SiO{sub 6}, the corresponding lithium silicates have higher CO{sub 2} capture capacity, higher turnover temperatures and heats of reaction, and require higher energy inputs for regeneration. Based on our experimentally measured isotherms of the CO{sub 2} chemisorption by lithium silicates, we found that the CO{sub 2} capture reactions are two-stage processes: (1) a superficial reaction to form the external shell composed of Li{sub 2}CO{sub 3} and a metal oxide or lithium silicate secondary phase and (2) lithium diffusion from bulk to the surface with a simultaneous diffusion of CO{sub 2} into the shell to continue the CO{sub 2} chemisorption process. The second stage is the rate determining step for the capture process. By changing the mixing ratio of Li{sub 2}O and SiO{sub 2}, we can obtain different lithium silicate solids which exhibit different thermodynamic behaviors. Based on our results, three mixing scenarios are discussed to provide general guidelines for designing new CO{sub 2} sorbents to fit practical needs.

  18. SAPHIRE 8 Volume 7 - Data Loading

    SciTech Connect (OSTI)

    K. J. Kvarfordt; S. T. Wood; C. L. Smith; S. R. Prescott

    2011-03-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE Version 8 is funded by the U.S. Nuclear Regulatory Commission and developed by the Idaho National Laboratory. This report is intended to assist the user to enter PRA data into the SAPHIRE program using the built-in MAR-D ASCII-text file data transfer process. Towards this end, a small sample database is constructed and utilized for demonstration. Where applicable, the discussion includes how the data processes for loading the sample database relate to the actual processes used to load a larger PRA models. The procedures described herein were developed for use with SAPHIRE Version 8. The guidance specified in this document will allow a user to have sufficient knowledge to both understand the data format used by SAPHIRE and to carry out the transfer of data between different PRA projects.

  19. Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) Data Loading Manual

    SciTech Connect (OSTI)

    C. L. Smith; K. J. Kvarfordt; S. T. Wood

    2008-08-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE is primarily funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory. This report is intended to assist the user to enter PRA data into the SAPHIRE program using the built-in MAR-D ASCII-text file data transfer process. Towards this end, a small sample database is constructed and utilized for demonstration. Where applicable, the discussion includes how the data processes for loading the sample database relate to the actual processes used to load a larger PRA models. The procedures described herein were developed for use with SAPHIRE Version 6.0 and Version 7.0. In general, the data transfer procedures for version 6 and 7 are the same, but where deviations exist, the differences are noted. The guidance specified in this document will allow a user to have sufficient knowledge to both understand the data format used by SAPHIRE and to carry out the transfer of data between different PRA projects.

  20. Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) Data Loading Manual

    SciTech Connect (OSTI)

    C. L. Smith; K. J. Kvarfordt; S. T. Wood

    2006-07-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE is primarily funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory. This report is intended to assist the user to enter PRA data into the SAPHIRE program using the built-in MAR-D ASCII-text file data transfer process. Towards this end, a small sample database is constructed and utilized for demonstration. Where applicable, the discussion includes how the data processes for loading the sample database relate to the actual processes used to load a larger PRA models. The procedures described herein were developed for use with SAPHIRE Version 6.0 and Version 7.0. In general, the data transfer procedures for version 6 and 7 are the same, but where deviations exist, the differences are noted. The guidance specified in this document will allow a user to have sufficient knowledge to both understand the data format used by SAPHIRE and to carry out the transfer of data between different PRA projects.

  1. August 18, 2015 Webinar- Probabilistic Analysis of Inadvertent Intrusion and the International Atomic Energy Agency Human Intrusion in the Context of Disposal of Radioactive Waste (HIDRA) Project

    Broader source: Energy.gov [DOE]

    P&RA CoP Webinar - August 18, 2015 - Probabilistic Analysis of Inadvertent Intrusion and the International Atomic Energy Agency Human Intrusion in the Context of Disposal of Radioactive Waste (HIDRA) Project, by Dr. Paul Black (Neptune) and Mr. Roger Seitz (Savannah River National Laboratory), August 18, 2015, 1:30 – 3:00 pm Eastern Daylight Time.

  2. Exploring the speed and performance of molecular replacement with AMPLE

    Office of Scientific and Technical Information (OSTI)

    using QUARK ab initio protein models (Journal Article) | SciTech Connect Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models Citation Details In-Document Search Title: Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models Two ab initio modelling programs solve complementary sets of targets, enhancing the success of AMPLE with small proteins. AMPLE clusters and truncates ab initio

  3. Documentation - Laboratory for Laser Energetics

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

    IX Subsystem Startup and Shutdown Procedures Shot Director Operating Procedures (S-AB-P-010) Laser Sources Operating Procedures (S-AB-P-011) Power Conditioning Operating Procedures (S-AB-P-012) Beamlines Operating Procedures (S-AB-P-013) Experimental System Operating Procedures (S-AB-P-014) Comments Address document comments, questions and corrections to the OMEGA EP Associate Laser Facility Manager. For additional information contact: Director's Administrator University of Rochester -

  4. Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) Code Reference Manual

    SciTech Connect (OSTI)

    C. L. Smith; K. J. Kvarfordt; S. T. Wood

    2008-08-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE is funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory (INL). The INL's primary role in this project is that of software developer. However, the INL also plays an important role in technology transfer by interfacing and supporting SAPHIRE users comprised of a wide range of PRA practitioners from the NRC, national laboratories, the private sector, and foreign countries. SAPHIRE can be used to model a complex systems response to initiating events, quantify associated damage outcome frequencies, and identify important contributors to this damage (Level 1 PRA) and to analyze containment performance during a severe accident and quantify radioactive releases (Level 2 PRA). It can be used for a PRA evaluating a variety of operating conditions, for example, for a nuclear reactor at full power, low power, or at shutdown conditions. Furthermore, SAPHIRE can be used to analyze both internal and external initiating events and has special features for transforming models built for internal event analysis to models for external event analysis. It can also be used in a limited manner to quantify risk in terms of release consequences to both the public and the environment (Level 3 PRA). SAPHIRE includes a separate module called the Graphical Evaluation Module (GEM). GEM provides a highly specialized user interface with SAPHIRE that automates SAPHIRE process steps for evaluating operational events at commercial nuclear power plants. Using GEM, an analyst can estimate the risk associated with operational events in a very efficient and expeditious manner. This reference guide will introduce the SAPHIRE Version 7.0 software. A brief discussion of the purpose and history of the software is included along with general information such as installation instructions, starting and stopping the program, and some pointers on how to get around inside the program. Next, database concepts and structure are discussed. Following that discussion are nine sections, one for each of the menu options on the SAPHIRE main menu, wherein the purpose and general capabilities for each option are furnished. Next, the capabilities and limitations of the software are provided.

  5. Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) Code Reference Manual

    SciTech Connect (OSTI)

    C. L. Smith; K. J. Kvarfordt; S. T. Wood

    2006-07-01

    The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer. SAPHIRE is funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory (INL). The INL's primary role in this project is that of software developer. However, the INL also plays an important role in technology transfer by interfacing and supporting SAPHIRE users comprised of a wide range of PRA practitioners from the NRC, national laboratories, the private sector, and foreign countries. SAPHIRE can be used to model a complex systems response to initiating events, quantify associated damage outcome frequencies, and identify important contributors to this damage (Level 1 PRA) and to analyze containment performance during a severe accident and quantify radioactive releases (Level 2 PRA). It can be used for a PRA evaluating a variety of operating conditions, for example, for a nuclear reactor at full power, low power, or at shutdown conditions. Furthermore, SAPHIRE can be used to analyze both internal and external initiating events and has special features for ansforming models built for internal event analysis to models for external event analysis. It can also be used in a limited manner to quantify risk in terms of release consequences to both the public and the environment (Level 3 PRA). SAPHIRE includes a separate module called the Graphical Evaluation Module (GEM). GEM provides a highly specialized user interface with SAPHIRE that automates SAPHIRE process steps for evaluating operational events at commercial nuclear power plants. Using GEM, an analyst can estimate the risk associated with operational events in a very efficient and expeditious manner. This reference guide will introduce the SAPHIRE Version 7.0 software. A brief discussion of the purpose and history of the software is included along with general information such as installation instructions, starting and stopping the program, and some pointers on how to get around inside the program. Next, database concepts and structure are discussed. Following that discussion are nine sections, one for each of the menu options on the SAPHIRE main menu, wherein the purpose and general capabilities for each option are furnished. Next, the capabilities and limitations of the software are provided.

  6. Documentation - Laboratory for Laser Energetics

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

    3 - Power Conditioning Volume X Subsystem and Component Maintenance Index and Cycle Schedule (S-AB-P-018) PCU System Check PCU System Check (S-AB-P-065) Dump Relay in the Energized Position (S-AB-P-099) Broken or Missing Charge Resistors (S-AB-P-100) Isolation Check Amp, Amp Structure, Cable Tray, and PCU Isolation Check (S-AB-P-066) Ignitron Check Ignitron Cooling System Check (S-AB-P-067) Comments Address document comments, questions and corrections to the OMEGA EP Associate Laser Facility

  7. Probabilistic risk analysis toward cost-effective 3S (safety, safeguards, security) implementation

    SciTech Connect (OSTI)

    Suzuki, Mitsutoshi; Mochiji, Toshiro

    2014-09-30

    Probabilistic Risk Analysis (PRA) has been introduced for several decades in safety and nuclear advanced countries have already used this methodology in their own regulatory systems. However, PRA has not been developed in safeguards and security so far because of inherent difficulties in intentional and malicious acts. In this paper, probabilistic proliferation and risk analysis based on random process is applied to hypothetical reprocessing process and physical protection system in nuclear reactor with the Markov model that was originally developed by the Proliferation Resistance and Physical Protection Working Group (PRPPWG) in Generation IV International Framework (GIF). Through the challenge to quantify the security risk with a frequency in this model, integrated risk notion among 3S to pursue the cost-effective installation of those countermeasures is discussed in a heroic manner.

  8. Licensing topical report: application of probabilistic risk assessment in the selection of design basis accidents. [HTGR

    SciTech Connect (OSTI)

    Houghton, W.J.

    1980-06-01

    A probabilistic risk assessment (PRA) approach is proposed to be used to scrutinize selection of accident sequences. A technique is described in this Licensing Topical Report to identify candidates for Design Basis Accidents (DBAs) utilizing the risk assessment results. As a part of this technique, it is proposed that events with frequencies below a specified limit would not be candidates. The use of the methodology described is supplementary to the traditional, deterministic approach and may result, in some cases, in the selection of multiple failure sequences as DBAs; it may also provide a basis for not considering some traditionally postulated events as being DBAs. A process is then described for selecting a list of DBAs based on the candidates from PRA as supplementary to knowledge and judgments from past licensing practice. These DBAs would be the events considered in Chapter 15 of Safety Analysis Reports of high-temperature gas-cooled reactors (HTGRs).

  9. System 80+ D-RAP, a communication tool

    SciTech Connect (OSTI)

    Siegmann, E.R.; Mody, A.A.

    1994-12-31

    The purpose of {open_quotes}RAP{close_quotes} music is to communicate, and the purpose of D-RAP is to foster communication between the probabilistic risk assessment (PRA) group, designers, and the future combined operating license (COL) applicant. This is to ensure that the design is self-consistent and integrated with the procurement process. The designer reliability assurance program (D-RAP) is the first part of the RAP. The goals of the D-RAP are to have risk-significant systems, structures, and components (SSCs) identified and considered in the detail design and procurement phases and to maintain consistency between PRA and design. Plant safety is maintained throughout the design phase, and pertinent information is passed on to the COL applicant. The operations RAP (O-RAP) covers the plant operation and maintenance.

  10. A Program for Risk Assessment Associated with IGSCC of BWR Vessel Internals

    SciTech Connect (OSTI)

    A. G. Ware; D. K. Morton; J. D. Page; M. E. Nitzel; S. A. Eide; T. -Y. Chang

    1999-08-01

    A program is being carried out for the US Nuclear Regulatory Commission (NRC) by the Idaho National Engineering and Environmental Laboratory (INEEL), to conduct an independent risk assessment of the consequences of failures initiated by intergranular stress corrosion cracking (IGSCC) of the reactor vessel internals of boiling water reactor (BWR) plants. The overall project objective is to assess the potential consequences and risks associated with the failure of IGSCC-susceptible BWR vessel internals, both singly and in combination with the failures of others, with specific consideration given to potential cascading and common mode effects on system performance. This paper presents a description of the overall program that is underway to modify an existing probabilistic risk assessment (PRA) of the BWR/4 plant to include IGSCC-initiated failures, subsequently to complete a quantitative PRA.

  11. SAPHIRE 8 Software Quality Assurance Plan

    SciTech Connect (OSTI)

    Curtis Smith

    2010-02-01

    This Quality Assurance (QA) Plan documents the QA activities that will be managed by the INL related to JCN N6423. The NRC developed the SAPHIRE computer code for performing probabilistic risk assessments (PRAs) using a personal computer (PC) at the Idaho National Laboratory (INL) under Job Code Number (JCN) L1429. SAPHIRE started out as a feasibility study for a PRA code to be run on a desktop personal PC and evolved through several phases into a state-of-the-art PRA code. The developmental activity of SAPHIRE was the result of two concurrent important events: The tremendous expansion of PC software and hardware capability of the 90s and the onset of a risk-informed regulation era.

  12. Methodology Development for Passive Component Reliability Modeling in a Multi-Physics Simulation Environment

    SciTech Connect (OSTI)

    Aldemir, Tunc; Denning, Richard; Catalyurek, Umit; Unwin, Stephen

    2015-01-23

    Reduction in safety margin can be expected as passive structures and components undergo degradation with time. Limitations in the traditional probabilistic risk assessment (PRA) methodology constrain its value as an effective tool to address the impact of aging effects on risk and for quantifying the impact of aging management strategies in maintaining safety margins. A methodology has been developed to address multiple aging mechanisms involving large numbers of components (with possibly statistically dependent failures) within the PRA framework in a computationally feasible manner when the sequencing of events is conditioned on the physical conditions predicted in a simulation environment, such as the New Generation System Code (NGSC) concept. Both epistemic and aleatory uncertainties can be accounted for within the same phenomenological framework and maintenance can be accounted for in a coherent fashion. The framework accommodates the prospective impacts of various intervention strategies such as testing, maintenance, and refurbishment. The methodology is illustrated with several examples.

  13. fe0025387-Petrotechnical-Resources | netl.doe.gov

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

    Support for Methane Hydrate Research on the Alaska North Slope Last Reviewed 1/15/2016 DE-FE0025387 Goal The objective of this contract between the Department of Energy (DOE) and Petrotechnical Resources of Alaska (PRA) is to provide specific planning, analytical, arctic engineering, and environmental services associated with the potential drilling of methane hydrate stratigraphic test well(s) and a long-term methane hydrate production test well on the North Slope of Alaska. Performer

  14. Robustness of RISMC Insights under Alternative Aleatory/Epistemic Uncertainty Classifications: Draft Report under the Risk-Informed Safety Margin Characterization (RISMC) Pathway of the DOE Light Water Reactor Sustainability Program

    SciTech Connect (OSTI)

    Unwin, Stephen D.; Eslinger, Paul W.; Johnson, Kenneth I.

    2012-09-20

    The Risk-Informed Safety Margin Characterization (RISMC) pathway is a set of activities defined under the U.S. Department of Energy (DOE) Light Water Reactor Sustainability Program. The overarching objective of RISMC is to support plant life-extension decision-making by providing a state-of-knowledge characterization of safety margins in key systems, structures, and components (SSCs). A technical challenge at the core of this effort is to establish the conceptual and technical feasibility of analyzing safety margin in a risk-informed way, which, unlike conventionally defined deterministic margin analysis, would be founded on probabilistic characterizations of uncertainty in SSC performance. In the context of probabilistic risk assessment (PRA) technology, there has arisen a general consensus about the distinctive roles of two types of uncertainty: aleatory and epistemic, where the former represents irreducible, random variability inherent in a system, whereas the latter represents a state of knowledge uncertainty on the part of the analyst about the system which is, in principle, reducible through further research. While there is often some ambiguity about how any one contributing uncertainty in an analysis should be classified, there has nevertheless emerged a broad consensus on the meanings of these uncertainty types in the PRA setting. However, while RISMC methodology shares some features with conventional PRA, it will nevertheless be a distinctive methodology set. Therefore, the paradigms for classification of uncertainty in the PRA setting may not fully port to the RISMC environment. Yet the notion of risk-informed margin is based on the characterization of uncertainty, and it is therefore critical to establish a common understanding of uncertainty in the RISMC setting.

  15. Dynamic Event Tree Analysis Through RAVEN

    SciTech Connect (OSTI)

    A. Alfonsi; C. Rabiti; D. Mandelli; J. Cogliati; R. A. Kinoshita; A. Naviglio

    2013-09-01

    Conventional Event-Tree (ET) based methodologies are extensively used as tools to perform reliability and safety assessment of complex and critical engineering systems. One of the disadvantages of these methods is that timing/sequencing of events and system dynamics is not explicitly accounted for in the analysis. In order to overcome these limitations several techniques, also know as Dynamic Probabilistic Risk Assessment (D-PRA), have been developed. Monte-Carlo (MC) and Dynamic Event Tree (DET) are two of the most widely used D-PRA methodologies to perform safety assessment of Nuclear Power Plants (NPP). In the past two years, the Idaho National Laboratory (INL) has developed its own tool to perform Dynamic PRA: RAVEN (Reactor Analysis and Virtual control ENvironment). RAVEN has been designed in a high modular and pluggable way in order to enable easy integration of different programming languages (i.e., C++, Python) and coupling with other application including the ones based on the MOOSE framework, developed by INL as well. RAVEN performs two main tasks: 1) control logic driver for the new Thermo-Hydraulic code RELAP-7 and 2) post-processing tool. In the first task, RAVEN acts as a deterministic controller in which the set of control logic laws (user defined) monitors the RELAP-7 simulation and controls the activation of specific systems. Moreover, RAVEN also models stochastic events, such as components failures, and performs uncertainty quantification. Such stochastic modeling is employed by using both MC and DET algorithms. In the second task, RAVEN processes the large amount of data generated by RELAP-7 using data-mining based algorithms. This paper focuses on the first task and shows how it is possible to perform the analysis of dynamic stochastic systems using the newly developed RAVEN DET capability. As an example, the Dynamic PRA analysis, using Dynamic Event Tree, of a simplified pressurized water reactor for a Station Black-Out scenario is presented.

  16. ORISE: Advanced Radiation Medicine | REAC/TS Continuing Medical Education

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

    Course Advanced Radiation Medicine Dates Scheduled Register Online April 11-15, 2016 August 15-19, 2016 Fee: $275 Maximum enrollment: 28 30 hours AMA PRA Category 1 Credits(tm) This 4½-day course includes more advanced information for medical practitioners. This program is academically more rigorous than the REM course and is primarily for Physicians, Physician Assistants, Nurse Practitioners, and Nurses desiring an advanced level of information on the diagnosis and management of ionizing

  17. A REVIEW OF SOFTWARE-INDUCED FAILURE EXPERIENCE.

    SciTech Connect (OSTI)

    CHU, T.L.; MARTINEZ-GURIDI, G.; YUE, M.; LEHNER, J.

    2006-09-01

    We present a review of software-induced failures in commercial nuclear power plants (NPPs) and in several non-nuclear industries. We discuss the approach used for connecting operational events related to these failures and the insights gained from this review. In particular, we elaborate on insights that can be used to model this kind of failure in a probabilistic risk assessment (PRA) model. We present the conclusions reached in these areas.

  18. Applicability of Loss of Offsite Power (LOSP) Events in NUREG/CR-6890 for Entergy Nuclear South (ENS) Plants LOSP Calculations

    SciTech Connect (OSTI)

    Li, Yunlong; Yilmaz, Fatma; Bedell, Loys

    2006-07-01

    Significant differences have been identified in loss of offsite power (LOSP or LOOP) event description, category, duration, and applicability between the LOSP events used in NUREG/CR-6890 and ENS'LOSP packages, which were based on EPRI LOSP reports with plant-specific applicability analysis. Thus it is appropriate to reconcile the LOSP data listed in the subject NUREG and EPRI reports. A cross comparison showed that 62 LOSP events in NUREG/CR-6890 were not included in the EPRI reports while 4 events in EPRI reports were missing in the NUREG. Among the 62 events missing in EPRI reports, the majority were applicable to shutdown conditions, which could be classified as category IV events in EPRI reports if included. Detailed reviews of LERs concluded that some events did not result in total loss of offsite power. Some LOSP events were caused by subsequent component failures after a turbine/plant trip, which have been modeled specifically in most ENS plant PRA models. Moreover, ENS has modeled (or is going to model) the partial loss of offsite power events with partial LOSP initiating events. While the direct use of NUREG/CR-6890 results in SPAR models may be appropriate, its direct use in ENS' plant PRA models may not be appropriate because of modeling details in ENS' plant-specific PRA models. Therefore, this paper lists all the differences between the data in NUREG/CR-6890 and EPRI reports and evaluates the applicability of the LOSP events to ENS plant-specific PRA models. The refined LOSP data will characterize the LOSP risk in a more realistic fashion. (authors)

  19. Severe accident progression perspectives based on IPE results

    SciTech Connect (OSTI)

    Lehner, J.R.; Lin, C.C.; Pratt, W.T.; Drouin, M.

    1996-08-01

    Accident progression perspectives were gathered from the level 2 PRA analyses (the analysis of the accident after core damage has occurred involving the containment performance and the radionuclide release from the containment) described in the IPE submittals. Insights related to the containment failure modes, the releases associated with those failure modes, and the factors responsible for the types of containment failures and release sizes reported were obtained. Complete results are discussed in NUREG-1560 and summarized here.

  20. Containment performance perspectives based on IPE results

    SciTech Connect (OSTI)

    Lehner, J.R.; Lin, C.C.; Pratt, W.T.

    1996-12-31

    Perspectives on Containment Performance were obtained from the accident progression analyses, i.e. level 2 PRA analyses, found in the IPE submittals. Insights related to the containment failure modes, the releases associated with those failure modes, and the factors responsible for the types of containment failures and release sizes reported were gathered. The results summarized here are discussed in detail in volumes 1 and 2 of NUREG 1560. 3 refs., 4 figs.

  1. A probabilistic risk assessment of the LLNL Plutonium facility`s evaluation basis fire operational accident

    SciTech Connect (OSTI)

    Brumburgh, G.

    1994-08-31

    The Lawrence Livermore National Laboratory (LLNL) Plutonium Facility conducts numerous involving plutonium to include device fabrication, development of fabrication techniques, metallurgy research, and laser isotope separation. A Safety Analysis Report (SAR) for the building 332 Plutonium Facility was completed rational safety and acceptable risk to employees, the public, government property, and the environment. This paper outlines the PRA analysis of the Evaluation Basis Fire (EDF) operational accident. The EBF postulates the worst-case programmatic impact event for the Plutonium Facility.

  2. DOE F 4200.33.cdr

    Office of Environmental Management (EM)

    3 (07-05) U.S. Department of Energy Note: ** We Hereby Certify That Funds Cited Are Proper For This Procurement And In Compliance With Applicable Appropriations Acts and Fiscal Law. Printed with soy ink on recycled paper Procurement Request-Authorization 1. Awarding Office Fund Year Alottee Reporting Entity SGL Object Class Program Project WFO Local Use 26. Dollar Amount 27. Program Budget Official's Signature** 3. PRA Number Formerly PR-799A (Previous editions are obsolete) 2. Initiating Office

  3. DOE F 4200.34.cdr

    Office of Environmental Management (EM)

    4 (07-05) U.S. Department of Energy ** Note: We Hereby Certify That Funds Cited Are Proper For This Procurement And In Compliance With Applicable Appropriations Acts and Fiscal Law. Printed with soy ink on recycled paper Procurement Request-Authorization Funding Data Continuation Sheet 1. PRA Number 2. Change/Correction in Process Yes No 25. ACCOUNTING AND APPROPRIATION DATA Fund Year Alottee Reporting Entity SGL Object Class Program Project WFO Local Use 26. Dollar Amount 27. Program Budget

  4. Operations & Maintenance Best Practices Guide: Release 3.0

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

    William Raup ESPCs 202-586-2214 william.raup@ee.doe.gov Ab Ream Operations and Maintenance; Metering; Commissioning; Energy Audits 202-586-7230 ab.ream@ee.doe.gov Applied ...

  5. Map of Wind Farms/Data | Open Energy Information

    Open Energy Info (EERE)

    Northern Power Systems In Service AB Tehachapi Wind Farm Commercial Scale Wind Coram Energy AB Energy Southern California Edison Co Tehachapi CA 6.97 MW6,970 kW 6,970,000 W...

  6. Documentation - Laboratory for Laser Energetics

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

    1 - Laser Sources Volume X Subsystem and Component Maintenance Index and Cycle Schedule (S-AB-P-016) IFES Procedures Koheras Output Power Verification (S-AB-P-072) IFES Fiber...

  7. Documentation - Laboratory for Laser Energetics

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

    7 - Experimental Volume X Subsystem and Component Maintenance Index and Cycle Schedule (S-AB-P-022) Beamline Nitrogen Supply Humidity Sensor Probe Replacement (S-AB-P-164) Beamline...

  8. Documentation - Laboratory for Laser Energetics

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

    Experimental Systems Volume VIII System Shot Operations Manual S-AB-P-008 Shot Type 6-7 ESO Checklist (S-AB-P-173) Lithium Deuteride Targets Handling Procedure(Q-FA-P-121) OMEGA...

  9. WHEN MODEL MEETS REALITY – A REVIEW OF SPAR LEVEL 2 MODEL AGAINST FUKUSHIMA ACCIDENT

    SciTech Connect (OSTI)

    Zhegang Ma

    2013-09-01

    The Standardized Plant Analysis Risk (SPAR) models are a set of probabilistic risk assessment (PRA) models used by the Nuclear Regulatory Commission (NRC) to evaluate the risk of operations at U.S. nuclear power plants and provide inputs to risk informed regulatory process. A small number of SPAR Level 2 models have been developed mostly for feasibility study purpose. They extend the Level 1 models to include containment systems, group plant damage states, and model containment phenomenology and accident progression in containment event trees. A severe earthquake and tsunami hit the eastern coast of Japan in March 2011 and caused significant damages on the reactors in Fukushima Daiichi site. Station blackout (SBO), core damage, containment damage, hydrogen explosion, and intensive radioactivity release, which have been previous analyzed and assumed as postulated accident progression in PRA models, now occurred with various degrees in the multi-units Fukushima Daiichi site. This paper reviews and compares a typical BWR SPAR Level 2 model with the “real” accident progressions and sequences occurred in Fukushima Daiichi Units 1, 2, and 3. It shows that the SPAR Level 2 model is a robust PRA model that could very reasonably describe the accident progression for a real and complicated nuclear accident in the world. On the other hand, the comparison shows that the SPAR model could be enhanced by incorporating some accident characteristics for better representation of severe accident progression.

  10. A Research Roadmap for Computation-Based Human Reliability Analysis

    SciTech Connect (OSTI)

    Boring, Ronald; Mandelli, Diego; Joe, Jeffrey; Smith, Curtis; Groth, Katrina

    2015-08-01

    The United States (U.S.) Department of Energy (DOE) is sponsoring research through the Light Water Reactor Sustainability (LWRS) program to extend the life of the currently operating fleet of commercial nuclear power plants. The Risk Informed Safety Margin Characterization (RISMC) research pathway within LWRS looks at ways to maintain and improve the safety margins of these plants. The RISMC pathway includes significant developments in the area of thermalhydraulics code modeling and the development of tools to facilitate dynamic probabilistic risk assessment (PRA). PRA is primarily concerned with the risk of hardware systems at the plant; yet, hardware reliability is often secondary in overall risk significance to human errors that can trigger or compound undesirable events at the plant. This report highlights ongoing efforts to develop a computation-based approach to human reliability analysis (HRA). This computation-based approach differs from existing static and dynamic HRA approaches in that it: (i) interfaces with a dynamic computation engine that includes a full scope plant model, and (ii) interfaces with a PRA software toolset. The computation-based HRA approach presented in this report is called the Human Unimodels for Nuclear Technology to Enhance Reliability (HUNTER) and incorporates in a hybrid fashion elements of existing HRA methods to interface with new computational tools developed under the RISMC pathway. The goal of this research effort is to model human performance more accurately than existing approaches, thereby minimizing modeling uncertainty found in current plant risk models.

  11. Auxiliary feedwater system risk-based inspection guide for the Ginna Nuclear Power Plant

    SciTech Connect (OSTI)

    Pugh, R.; Gore, B.F.; Vo, T.V.; Moffitt, N.E. )

    1991-09-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. Ginna was selected as the eighth plant for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRs. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important components at the Ginna plant. 23 refs., 1 fig., 1 tab.

  12. Auxiliary feedwater system risk-based inspection guide for the South Texas Project nuclear power plant

    SciTech Connect (OSTI)

    Bumgardner, J.D.; Nickolaus, J.R.; Moffitt, N.E.; Gore, B.F.; Vo, T.V.

    1993-12-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. South Texas Project was selected as a plant for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRs. This listing is intended for use by the NRC inspectors in preparation of inspection plans addressing AFW risk important components at the South Texas Project plant.

  13. Auxiliary feedwater system risk-based inspection guide for the McGuire nuclear power plant

    SciTech Connect (OSTI)

    Bumgardner, J.D.; Lloyd, R.C.; Moffitt, N.E.; Gore, B.F.; Vo, T.V.

    1994-05-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. McGuire was selected as one of a series of plants for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRs. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important components at the McGuire plant.

  14. Auxiliary feedwater system risk-based inspection guide for the Point Beach nuclear power plant

    SciTech Connect (OSTI)

    Lloyd, R C; Moffitt, N E; Gore, B F; Vo, T V; Vehec, T A

    1993-02-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. Point Beach was selected as one of a series of plants for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRS. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important components at the Point Beach plant.

  15. Auxiliary feedwater system risk-based inspection guide for the J. M. Farley Nuclear Power Plant

    SciTech Connect (OSTI)

    Vo, T.V.; Pugh, R.; Gore, B.F.; Harrison, D.G. )

    1990-10-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment(PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. J. M. Farley was selected as the second plant for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRs. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important at the J. M. Farley plant. 23 refs., 1 fig., 1 tab.

  16. Auxiliary feedwater system risk-based inspection guide for the H. B. Robinson nuclear power plant

    SciTech Connect (OSTI)

    Moffitt, N.E.; Lloyd, R.C.; Gore, B.F.; Vo, T.V.; Garner, L.W.

    1993-08-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. H. B. Robinson was selected as one of a series of plants for study. The product of this effort is a prioritized listing of AFW failures which have occurred at the plant and at other PWRs. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important components at the H. B. Robinson plant.

  17. Auxiliary feedwater system risk-based inspection guide for the Byron and Braidwood nuclear power plants

    SciTech Connect (OSTI)

    Moffitt, N.E.; Gore, B.F.: Vo, T.V. )

    1991-07-01

    In a study sponsored by the US Nuclear Regulatory Commission (NRC), Pacific Northwest Laboratory has developed and applied a methodology for deriving plant-specific risk-based inspection guidance for the auxiliary feedwater (AFW) system at pressurized water reactors that have not undergone probabilistic risk assessment (PRA). This methodology uses existing PRA results and plant operating experience information. Existing PRA-based inspection guidance information recently developed for the NRC for various plants was used to identify generic component failure modes. This information was then combined with plant-specific and industry-wide component information and failure data to identify failure modes and failure mechanisms for the AFW system at the selected plants. Byron and Braidwood were selected for the fourth study in this program. The produce of this effort is a prioritized listing of AFW failures which have occurred at the plants and at other PWRs. This listing is intended for use by NRC inspectors in the preparation of inspection plans addressing AFW risk-important components at the Byron/Braidwood plants. 23 refs., 1 fig., 1 tab.

  18. Tax Credits, Rebates & Savings | Department of Energy

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

    Public Benefits Funds for Renewables and Efficiency California's 1996 electric industry restructuring legislation (AB 1890) directed the state's three major...

  19. Catalysts for Dehydrogenation of ammonia boranes

    SciTech Connect (OSTI)

    Heinekey, Dennis M.

    2014-12-19

    Several effective homogeneous catalysts for the dehydrogenation of amine boranes have been developed. The best catalyst uses an iridium complex, and is capable of dehydrogenating H3NBH3 (AB) and CH3NH2BH3 (MeAB) at comparable rates. Thermodynamic measurements using this catalyst demonstrate that the dehydrogenation of AB and MeAB is substantially exothermic, which has important implications for regeneration.

  20. Tax Credits, Rebates & Savings | Department of Energy

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

    Renewable Fuels, Other Distributed Generation Technologies Public Benefits Funds for Renewables and Efficiency California's 1996 electric industry restructuring legislation (AB...

  1. Documentation - Laboratory for Laser Energetics

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

    2 - Laser Sources LSO Shot Preparation Checklist S-AB-P-085 LSO Type 1A Non-Prop Shot Procedure S-AB-P-121 LSO Type Type 1C Qual Shot Procedure S-AB-P-071 LSO Type Type 1D Qual...

  2. Documentation - Laboratory for Laser Energetics

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

    Volume VIII System Shot Operations Manual, S-AB-P-007 Type 2: Shot Type 2: BLO Non-Prop Checklist (S-AB-P-125) Shot Type 2: ALT Non-Prop Checklist (S-AB-P-145) Type 3: Shot...

  3. Hyperpolarized Xe-129 NMR Investigation of Ammonia Borane in Mesoporous Silica

    SciTech Connect (OSTI)

    Wang, Li Q.; Karkamkar, Abhijeet J.; Autrey, Thomas; Exarhos, Gregory J.

    2009-04-23

    Hyperpolarized (HP) 129Xe NMR was used for the first time to probe the porosity for nanophase ammonium borane (AB) infused in mesoporous silica (MCM). Variable temperature HP 129Xe NMR measurements have been systematically carried out on a series of AB:MCM materials with different AB loading. Three distinct types of pore environments are clearly evident: pristine mesopores; pores coated with AB inside the meso-channels, and inter-particle spacing formed from AB aggregates outside the meso-channels. We found similarly uniform coating of AB on mesoporous silica channels with 1:2 and 1:1 AB:MCM loading (ratio of weight percent). When the loading of AB to MCM is larger than 1:1, AB starts to aggregate outside the meso-channels. Further increases in loading (? 3:1) result in the formation of partially blocked meso-channels as a result of excessive AB loading. The detailed information obtained from this study on how supported AB resides in nanoporous channels and how it evolves with the increase of AB loading is helpful for rational design of novel materials with optimal hydrogen storage and release properties.

  4. Process for the recovery and separation of plastics

    DOE Patents [OSTI]

    Jody, Bassam J.; Daniels, Edward J.; Pomykala Jr., Joseph A.

    2003-07-29

    A method of separating a portion of acrylonitrile-butadiene-styrene (ABS) from a mixture containing ABS and for separating a portion of ABS and polycarbonate (PC) from a mixture of plastics containing ABS and PC is disclosed. The method includes shredding and/or granulating the mixture of plastics containing ABS and PC to provide a selected particle size; sequentially dispersing the shredded mixture of plastics in a series aqueous solutions having different specific gravities and separating the floating fraction until the desired separation is obtained. Surface tension and pH are also variable to be controlled.

  5. 2003 DOE IGCA Inventory Data for web.xls

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

    3 Commercial and Inherently Governmental FTE Inventory Worksheet Org Unit Additional Information ID Agency Bureau Organization unit City StateCode Country Total FTEs FunctionCode Status ReasonCode YrFirstOnInventory YearofCostComapre CIF/FTESavings EstAnnualSavings MEOPerfReview 3659 019 60 AB Washington, DC DC US 1 Y210 I 1999 3660 019 60 AB Washington, DC DC US 1 Y210 I 1999 3661 019 60 AB Washington, DC DC US 1 Y000 C B 1999 3662 019 60 AB Washington, DC DC US 1 Y815 C B 2003 3663 019 60 AB

  6. Documentation - Laboratory for Laser Energetics

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

    2 - Laser Amplifiers Volume X Subsystem and Component Maintenance Index and Cycle Schedule (S-AB-P-017) Rod Amplifier Procedures Rod Inspection (S-SM-P-162) Camshaft Assembly (S-SM-P-164) Rod Module (S-SM-P-166) Rod Module O-Rings (S-SM-P-167) Rod Jacket (S-SM-P-168) Pump Module (S-SM-P-169) Inspect and Clean Rod Face (S-AB-P-234) Remove and Replace Rod Amplifier Tube Extender (S-AB-P-238) Remove and Replace Rod Pump Module (S-AB-P-235) 4w Probe Amplifier Mechanical Inspection (S-AB-P-549)

  7. Documentation - Laboratory for Laser Energetics

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

    4 - Beamlines Operating Procedures Volume VIII System Shot Operations Manual, S-AB-P-007 Type 2: Shot Type 2: BLO Non-Prop Checklist (S-AB-P-125) Shot Type 2: ALT Non-Prop Checklist (S-AB-P-145) Type 3: Shot Type 3: BLO Checklist (S-AB-P-124) Shot Type 3: ALT Checklist (S-AB-P-131) Type 4/5: Shot Type 4a/5a: BLO Checklist for Long-pulse Operation to the Switchyard Calorimeter (S-AB-P-126) Shot Type 4b/5b: BLO Checklist for Short-pulse Operation to the Switchyard Calorimeter (S-AB-P-148) Shot

  8. Decomposition Pathway of Ammonia Borane on the Surface of nano-BN

    SciTech Connect (OSTI)

    Neiner, Doinita; Luedtke, Avery T.; Karkamkar, Abhijeet J.; Shaw, Wendy J.; Wang, Julia; Browning, Nigel; Autrey, Thomas; Kauzlarich, Susan M.

    2010-08-19

    Ammonia borane (AB) is under significant investigation as a possible hydrogen storage material. While many chemical additives have been demonstrated to have a significant positive effect on hydrogen release from ammonia borane, many provide additional complications in the regeneration cycle. Mechanically alloyed hexagonal BN (nano-BN) has been shown to facilitate the release of hydrogen from AB at lower temperature, with minimal induction time, less exothermically, and inert nano-BN may be easily removed during any regeneration of the spent AB. The samples were prepared by mechanically alloying AB with nano-BN. Raman spectroscopy indicates that the AB:nano-BN samples are physical mixtures of AB and h-BN. The release of hydrogen from AB:nano-BN mixtures as well as the decomposition products were characterized by 11B magic angle spinning (MAS) solid state NMR, TGA/DSC/MS with 15N labeled AB, and solution 11B NMR spectroscopy. The 11B MAS solid state NMR spectrum shows that diammonate of diborane (DADB) is present in the mechanically alloyed mixture, which drastically shortens the induction period for hydrogen release from AB. Analysis of the TGA/DSC/MS spectra using 15N labeled AB shows that all the borazine (BZ) produced in the reaction comes from AB and that increasing nano-BN surface area results in increased amounts of BZ. However, under high temperature, 150?C, isothermal conditions, the amount of BZ released was the same as for neat AB. High resolution transmission electron microscopy (HRTEM), selected area diffraction (SAD), and electron energy loss spectroscopy (EELS) of the initial and final nano-BN additive provide evidence for crystallinity loss but not significant chemical changes. The higher concentration of BZ observed for low temperature dehydrogenation of AB:nano-BN mixtures versus neat AB is attributed to a surface interaction that favors the formation of precursors which ultimately result in BZ. This pathway can be avoided through isothermal heating at temperatures >150?C.

  9. Methodology for the Incorporation of Passive Component Aging Modeling into the RAVEN/ RELAP-7 Environment

    SciTech Connect (OSTI)

    Mandelli, Diego; Rabiti, Cristian; Cogliati, Joshua; Alfonsi, Andrea; Askin Guler; Tunc Aldemir

    2014-11-01

    Passive system, structure and components (SSCs) will degrade over their operation life and this degradation may cause to reduction in the safety margins of a nuclear power plant. In traditional probabilistic risk assessment (PRA) using the event-tree/fault-tree methodology, passive SSC failure rates are generally based on generic plant failure data and the true state of a specific plant is not reflected realistically. To address aging effects of passive SSCs in the traditional PRA methodology [1] does consider physics based models that account for the operating conditions in the plant, however, [1] does not include effects of surveillance/inspection. This paper represents an overall methodology for the incorporation of aging modeling of passive components into the RAVEN/RELAP-7 environment which provides a framework for performing dynamic PRA. Dynamic PRA allows consideration of both epistemic and aleatory uncertainties (including those associated with maintenance activities) in a consistent phenomenological and probabilistic framework and is often needed when there is complex process/hardware/software/firmware/ human interaction [2]. Dynamic PRA has gained attention recently due to difficulties in the traditional PRA modeling of aging effects of passive components using physics based models and also in the modeling of digital instrumentation and control systems. RAVEN (Reactor Analysis and Virtual control Environment) [3] is a software package under development at the Idaho National Laboratory (INL) as an online control logic driver and post-processing tool. It is coupled to the plant transient code RELAP-7 (Reactor Excursion and Leak Analysis Program) also currently under development at INL [3], as well as RELAP 5 [4]. The overall methodology aims to: Address multiple aging mechanisms involving large number of components in a computational feasible manner where sequencing of events is conditioned on the physical conditions predicted in a simulation environment such as RELAP-7. Identify the risk-significant passive components, their failure modes and anticipated rates of degradation Incorporate surveillance and maintenance activities and their effects into the plant state and into component aging progress. Asses aging affects in a dynamic simulation environment 1. C. L. SMITH, V. N. SHAH, T. KAO, G. APOSTOLAKIS, Incorporating Ageing Effects into Probabilistic Risk Assessment A Feasibility Study Utilizing Reliability Physics Models, NUREG/CR-5632, USNRC, (2001). 2. T. ALDEMIR, A Survey of Dynamic Methodologies for Probabilistic Safety Assessment of Nuclear Power Plants, Annals of Nuclear Energy, 52, 113-124, (2013). 3. C. RABITI, A. ALFONSI, J. COGLIATI, D. MANDELLI and R. KINOSHITA Reactor Analysis and Virtual Control Environment (RAVEN) FY12 Report, INL/EXT-12-27351, (2012). 4. D. ANDERS et.al, "RELAP-7 Level 2 Milestone Report: Demonstration of a Steady State Single Phase PWR Simulation with RELAP-7," INL/EXT-12-25924, (2012).

  10. Risk-Informed Safety Margin Characterization Methods Development Work

    SciTech Connect (OSTI)

    Smith, Curtis L; Ma, Zhegang; Tom Riley; Mandelli, Diego; Nielsen, Joseph W; Alfonsi, Andrea; Rabiti, Cristian

    2014-09-01

    This report summarizes the research activity developed during the Fiscal year 2014 within the Risk Informed Safety Margin and Characterization (RISMC) pathway within the Light Water Reactor Sustainability (LWRS) campaign. This research activity is complementary to the one presented in the INL/EXT-??? report which shows advances Probabilistic Risk Assessment Analysis using RAVEN and RELAP-7 in conjunction to novel flooding simulation tools. Here we present several analyses that prove the values of the RISMC approach in order to assess risk associated to nuclear power plants (NPPs). We focus on simulation based PRA which, in contrast to classical PRA, heavily employs system simulator codes. Firstly we compare, these two types of analyses, classical and RISMC, for a Boiling water reactor (BWR) station black out (SBO) initiating event. Secondly we present an extended BWR SBO analysis using RAVEN and RELAP-5 which address the comments and suggestions received about he original analysis presented in INL/EXT-???. This time we focus more on the stochastic analysis such probability of core damage and on the determination of the most risk-relevant factors. We also show some preliminary results regarding the comparison between RELAP5-3D and the new code RELAP-7 for a simplified Pressurized Water Reactors system. Lastly we present some conceptual ideas regarding the possibility to extended the RISMC capabilities from an off-line tool (i.e., as PRA analysis tool) to an online-tool. In this new configuration, RISMC capabilities can be used to assist and inform reactor operator during real accident scenarios.

  11. Evaluation of potential severe accidents during low power and shutdown operations at Grand Gulf, Unit 1: Evaluation of severe accident risks for plant operational state 5 during a refueling outage. Main report and appendices, Volume 6, Part 1

    SciTech Connect (OSTI)

    Brown, T.D.; Kmetyk, L.N.; Whitehead, D.; Miller, L.; Forester, J.; Johnson, J.

    1995-03-01

    Traditionally, probabilistic risk assessments (PRAS) of severe accidents in nuclear power plants have considered initiating events potentially occurring only during full power operation. Recent studies and operational experience have, however, implied that accidents during low power and shutdown could be significant contributors to risk. In response to this concern, in 1989 the Nuclear Regulatory Commission (NRC) initiated an extensive program to carefully examine the potential risks during low power and shutdown operations. Two plants, Surry (pressurized water reactor) and Grand Gulf (boiling water reactor), were selected as the plants to be studied. The program consists of two parallel projects being performed by Brookhaven National Laboratory (Surry) and Sandia National Laboratories (Grand Gulf). The program objectives include assessing the risks of severe accidents initiated during plant operational states other than full power operation and comparing the estimated risks with the risk associated with accidents initiated during full power operation as assessed in NUREG-1150. The scope of the program is that of a Level-3 PRA. The subject of this report is the PRA of the Grand Gulf Nuclear Station, Unit 1. The Grand Gulf plant utilizes a 3833 MWt BUR-6 boiling water reactor housed in a Mark III containment. The Grand Gulf plant is located near Port Gibson, Mississippi. The regime of shutdown analyzed in this study was plant operational state (POS) 5 during a refueling outage, which is approximately Cold Shutdown as defined by Grand Gulf Technical Specifications. The entire PRA of POS 5 is documented in a multi-volume NUREG report (NUREG/CR-6143). The internal events accident sequence analysis (Level 1) is documented in Volume 2. The Level 1 internal fire and internal flood analyses are documented in Vols 3 and 4, respectively.

  12. 3REV2004DOEFAIR.xls

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

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

  13. A new hydrocarbon empirical potential in angle bending calculation for the molecular dynamics simulation

    SciTech Connect (OSTI)

    Ping, Tan Ai; Hoe, Yeak Su

    2014-07-10

    Typically, short range potential only depends on neighbouring atoms and its parameters function can be categorized into bond stretching, angle bending and bond rotation potential. In this paper, we present our work called Angle Bending (AB) potential, whereas AB potential is the extension of our previous work namely Bond Stretching (BS) potential. Basically, potential will tend to zero after truncated region, potential in specific region can be represented by different piecewise polynomial. We proposed the AB piecewise potential which is possible to solve a system involving three atoms. AB potential able to handle the potential of covalent bonds for three atoms as well as two atoms cases due to its degeneracy properties. Continuity for the piecewise polynomial has been enforced by coupling with penalty methods. There are still plenty of improvement spaces for this AB potential. The improvement for three atoms AB potential will be studied and further modified into torsional potential which are the ongoing current research.

  14. Authorization basis requirements comparison report

    SciTech Connect (OSTI)

    Brantley, W.M.

    1997-08-18

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

  15. Cloud-based Architecture Capabilities Summary Report

    SciTech Connect (OSTI)

    Vang, Leng; Prescott, Steven R; Smith, Curtis

    2014-09-01

    In collaborating scientific research arena it is important to have an environment where analysts have access to a shared of information documents, software tools and be able to accurately maintain and track historical changes in models. A new cloud-based environment would be accessible remotely from anywhere regardless of computing platforms given that the platform has available of Internet access and proper browser capabilities. Information stored at this environment would be restricted based on user assigned credentials. This report reviews development of a Cloud-based Architecture Capabilities (CAC) as a web portal for PRA tools.

  16. Adaptive Sampling using Support Vector Machines

    SciTech Connect (OSTI)

    D. Mandelli; C. Smith

    2012-11-01

    Reliability/safety analysis of stochastic dynamic systems (e.g., nuclear power plants, airplanes, chemical plants) is currently performed through a combination of Event-Tress and Fault-Trees. However, these conventional methods suffer from certain drawbacks: Timing of events is not explicitly modeled Ordering of events is preset by the analyst The modeling of complex accident scenarios is driven by expert-judgment For these reasons, there is currently an increasing interest into the development of dynamic PRA methodologies since they can be used to address the deficiencies of conventional methods listed above.

  17. ORISE: Radiation Emergency Medicine - Continuing Medical Education Course

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

    Radiation Emergency Medicine Dates Scheduled Register Online February 9-12, 2016 March 8-11, 2016 April 5-8, 2016 June 14-17, 2016 August 9-12, 2016 Fee: $200 Maximum enrollment: 24 24.5 hours AMA PRA Category 1 Credits(tm) This 3½-day course is intended for Physicians, Physician Assistants, Nurse Practitioners, Nurses and other healthcare providers. First responders, emergency management, and public health professionals may find the course beneficial. The course emphasizes the practical

  18. Review of Quantitative Software Reliability Methods

    SciTech Connect (OSTI)

    Chu, T.L.; Yue, M.; Martinez-Guridi, M.; Lehner, J.

    2010-09-17

    The current U.S. Nuclear Regulatory Commission (NRC) licensing process for digital systems rests on deterministic engineering criteria. In its 1995 probabilistic risk assessment (PRA) policy statement, the Commission encouraged the use of PRA technology in all regulatory matters to the extent supported by the state-of-the-art in PRA methods and data. Although many activities have been completed in the area of risk-informed regulation, the risk-informed analysis process for digital systems has not yet been satisfactorily developed. Since digital instrumentation and control (I&C) systems are expected to play an increasingly important role in nuclear power plant (NPP) safety, the NRC established a digital system research plan that defines a coherent set of research programs to support its regulatory needs. One of the research programs included in the NRC's digital system research plan addresses risk assessment methods and data for digital systems. Digital I&C systems have some unique characteristics, such as using software, and may have different failure causes and/or modes than analog I&C systems; hence, their incorporation into NPP PRAs entails special challenges. The objective of the NRC's digital system risk research is to identify and develop methods, analytical tools, and regulatory guidance for (1) including models of digital systems into NPP PRAs, and (2) using information on the risks of digital systems to support the NRC's risk-informed licensing and oversight activities. For several years, Brookhaven National Laboratory (BNL) has worked on NRC projects to investigate methods and tools for the probabilistic modeling of digital systems, as documented mainly in NUREG/CR-6962 and NUREG/CR-6997. However, the scope of this research principally focused on hardware failures, with limited reviews of software failure experience and software reliability methods. NRC also sponsored research at the Ohio State University investigating the modeling of digital systems using dynamic PRA methods. These efforts, documented in NUREG/CR-6901, NUREG/CR-6942, and NUREG/CR-6985, included a functional representation of the system's software but did not explicitly address failure modes caused by software defects or by inadequate design requirements. An important identified research need is to establish a commonly accepted basis for incorporating the behavior of software into digital I&C system reliability models for use in PRAs. To address this need, BNL is exploring the inclusion of software failures into the reliability models of digital I&C systems, such that their contribution to the risk of the associated NPP can be assessed.

  19. Review of the Diablo Canyon probabilistic risk assessment

    SciTech Connect (OSTI)

    Bozoki, G.E.; Fitzpatrick, R.G.; Bohn, M.P.; Sabek, M.G.; Ravindra, M.K.; Johnson, J.J.

    1994-08-01

    This report details the review of the Diablo Canyon Probabilistic Risk Assessment (DCPRA). The study was performed under contract from the Probabilistic Risk Analysis Branch, Office of Nuclear Reactor Research, USNRC by Brookhaven National Laboratory. The DCPRA is a full scope Level I effort and although the review touched on all aspects of the PRA, the internal events and seismic events received the vast majority of the review effort. The report includes a number of independent systems analyses sensitivity studies, importance analyses as well as conclusions on the adequacy of the DCPRA for use in the Diablo Canyon Long Term Seismic Program.

  20. Strong influence of coadsorbate interaction on CO desorption dynamics on

    Office of Scientific and Technical Information (OSTI)

    Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations (Journal Article) | SciTech Connect Journal Article: Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations Citation Details In-Document Search Title: Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations We show that coadsorbed oxygen

  1. Determination of structure and phase transition of light element nanocomposites in mesoporous silica: case study of NH3BH3 in MCM-41

    SciTech Connect (OSTI)

    Kim, Hyun Jeong; Karkamkar, Abhijeet J.; Autrey, Thomas; Chupas, Peter; Proffen, Thomas E.

    2009-09-30

    The structure of ammonia borane (AB), NH3BH3, infused in mesoporous silica MCM-41 and its evolution over the temperature range of 80 to 300 K was investigated using the atomic pair distribution function (PDF) analysis of synchrotron X-ray powder diffraction data in order to understand the origin of improved dehydrogenation properties of the system. Our study shows how X-ray PDF analysis can be used to elucidate the structure of light guest species loaded in mesoporous silica materials despite of its low scattering power of composed elements (N, B, and H) compared to its host (SiO2). PDF analyses of two AB-loaded compositions with weight ratio AB:MCM-41=1:1 and 3:1 provide a strong evidence that AB aggregate, previously found in AB:MCM-41?1:1 samples, is same species as neat AB. For both of them an orthorhombic to tetragonal structural phase transition occurs at 225 K on warming. On the other hand, AB residing inside meso-pores, which is found in AB:MCM-41=1:2 sample, does not undergo such phase transition. It rather stays in tetragonal phase over a wide temperature range of 110 to 240 K and starts to lose structural correlation above 240 K. This strongly suggests that nano-confinement of AB inside meso-pores stabilizes high temperature tetragonal phase at much lower temperature. These results provide important clues to two critical questions: why nan-compositions of AB leads dehydrogenation to lower temperature and why the neat AB like propoerties are recovered at high AB loading samples. This work was supported by the US Department of Energy Office of Basic Energy Sciences, Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  2. Documentation - Laboratory for Laser Energetics

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

    Chapter 1 - Shot Director Operating Procedures Volume IX Subsystem Startup and Shutdown Procedures, S-AB-P-010 Shot Director Startup Procedures (S-AB-P-055) Starting the System Hardware and Software (S-AB-P-061) For additional information contact: Director's Administrator University of Rochester - Laboratory for Laser Energetics, 250 E. River Rd, Rochester, NY 14623-1299 Last updated: June 18, 2010

  3. Documentation - Laboratory for Laser Energetics

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

    3 - Power Conditioning Operating Procedures Volume VIII System Shot Operations Manual S-AB-P-006 Maintenance of Amplifiers During Shot Operations (S-AB-P-093) Power Conditioning Technician's Capacitor/Diagnostic Bays Closed Access Checklist (S-AB-P-538) For additional information contact: Director's Administrator University of Rochester - Laboratory for Laser Energetics, 250 E. River Rd, Rochester, NY 14623-1299 Last updated: November 13, 2013

  4. Process for synthesis of ammonia borane for bulk hydrogen storage

    DOE Patents [OSTI]

    Autrey, S Thomas [West Richland, WA; Heldebrant, David J [Richland, WA; Linehan, John C [Richland, WA; Karkamkar, Abhijeet J [Richland, WA; Zheng, Feng [Richland, WA

    2011-03-01

    The present invention discloses new methods for synthesizing ammonia borane (NH.sub.3BH.sub.3, or AB). Ammonium borohydride (NH.sub.4BH.sub.4) is formed from the reaction of borohydride salts and ammonium salts in liquid ammonia. Ammonium borohydride is decomposed in an ether-based solvent that yields AB at a near quantitative yield. The AB product shows promise as a chemical hydrogen storage material for fuel cell powered applications.

  5. doi:10.1016/j.scitotenv.2006.02.045

    Office of Legacy Management (LM)

    use of biota sampling for environmental contaminant analysis for characterization of benthic communities in the Aleutians Joanna Burger a,b, ⁎ , Stephen Jewett c , Michael Gochfeld b,d , Max Hoberg c , Shawn Harper c , Heloise Chenelot c , Christian Jeitner a,b , Sean Burke a,b a Division of Life Sciences, Rutgers University, 604 Allison Road, Piscataway, New Jersey 08854-8082, USA b Consortium for Risk Evaluation with Stakeholder Participation (CRESP), and Environmental and Occupational

  6. Property:EnergyPurchaser | Open Energy Information

    Open Energy Info (EERE)

    (next 25) A AB Tehachapi Wind Farm + Southern California Edison Co + AFCEE MMR Turbines + Distributed generation - net metered + AG Land 1 + Alliant Energy + AG Land 2 + Alliant...

  7. Tax Credits, Rebates & Savings | Department of Energy

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

    by AB 2249, signed in September 2012. The bill allows for non-residential solar pool heating to qualify for incentives, and requires program administrators to... Refine your...

  8. Lubrication Systems Market : Mining & Mineral Processing Industry...

    Open Energy Info (EERE)

    Groeneveld Groep B.V., SKF AB, Bijur Delimon, Castrol-Lubecon, Changzhou Huali Hydraulic Lubrication Equipment Co., Ltd., Changhua Chen Ying Oil Machine Co., Ltd., Equipment...

  9. Tax Credits, Rebates & Savings | Department of Energy

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

    for Renewables and Efficiency California's 1996 electric industry restructuring legislation (AB 1890) directed the state's three major investor-owned utilities (Southern...

  10. SIESTA

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

    SIESTA is an O(N) DFT code for electronic structure calculations and ab initio molecular dynamics simulations for molecules and solids. It uses norm-conserving...

  11. VASP

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

    VASP VASP Description VASP is a package for performing ab initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach...

  12. Understanding the Mechanism of Human P450 CYP1A2 Using Coupled...

    Office of Scientific and Technical Information (OSTI)

    we developed a dynamic quantum-classical (QMMM) hybrid method, in which ab initio molecular dynamics are coupled with classical molecular mechanics. This will provide the...

  13. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Hot Injection Processes in Optically Excited States: Molecular Design for Optimized Photocapture Katz, Gil ; Ratner, Mark A. ; Kosloff, Ronnie September 2014 Multireference Ab ...

  14. DOE Retrospective Review Plan and Burden Reduction Report

    Office of Environmental Management (EM)

    Progress updates and anticipated accomplish- ments Notes DOEEE 1904- AB57 Energy Conservation Standards for Battery Chargers and External Power Supplies DOE is considering ...

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

    Open Energy Info (EERE)

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

  16. Slide 1

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

    Gas Phase Chemical Kinetics Stephen J. Klippenstein Argonne National Laboratory Training in theoretical chemical kinetics 1. CEFRC - Summer School Ab Initio Theoretical Chemical...

  17. Nuclear Computational Low Energy Initiative (NUCLEI) | The Ames...

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

    work and GPU-based computing for ab initio nuclear physics calculations. The optimization challenge lies in function evaluations being very expensive, often needing...

  18. Tax Credits, Rebates & Savings | Department of Energy

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

    was modified by AB 2249, signed in September 2012. The bill allows for non-residential solar pool heating to qualify for incentives, and requires program administrators to......

  19. Solar Century Holdings Solarcentury | Open Energy Information

    Open Energy Info (EERE)

    Solar Century Holdings Solarcentury Jump to: navigation, search Name: Solar Century Holdings (Solarcentury) Place: London, Greater London, United Kingdom Zip: SE1 7AB Sector:...

  20. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... with first principles density functional theory and phonon lattice dynamics calculations, ... If the thermodynamic properties of the compoundmore of interest are unknown, an ab ...

  1. Tax Credits, Rebates & Savings | Department of Energy

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

    legislation (AB 1890) directed the state's three major investor-owned utilities (Southern California Edison, Pacific Gas and Electric Company, and... Eligibility: Commercial,...

  2. The Environmental Building Partnership Ltd | Open Energy Information

    Open Energy Info (EERE)

    Partnership Ltd Jump to: navigation, search Name: The Environmental Building Partnership Ltd Place: Aberdeen, Scotland, United Kingdom Zip: AB24 3UE Product: The Environmental...

  3. Slide 1

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

    Increasing solar energy capture and conversion efficiency Richard Sayre, Los Alamos National Laboratory Small Intermediate Large (WT) Transgenic algal strains with higher chlorophyll a/b ratios have smaller antennae sizes Antennae Size Chl-protein complexes from algae with different antennae sizes Raw Chl fluorescence is greater in strains containing more Chl b LOW HIGH Chl a/b = 4.9 2.2 4.0 4.9 ∞ Chl a/b Chl a/b = 2.2 No Chl b LHCII distribution is more disperse in transgenics having

  4. Disclosure of Permitted Communication Concerning Fossil Fuel...

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

    EERE-2010-BT-STD-0031; RIN 1904-AB96 Disclosure of Permitted Communication Concerning ... More Documents & Publications Disclosure of Permitted Communication Concerning Regional ...

  5. A=10n (1988AJ01)

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

    8AJ01) (Not illustrated) 10n has not been observed: see (1979AJ01). See also (1986AB10; theor.)

  6. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    S. ; Calci, A. ; Langhammer, J. ; Roth, R. Full Text Available December 2014 , Elsevier Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two-Plus-Three-Nucleon ...

  7. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    R. Full Text Available December 2014 , Elsevier Ab Initio Calculations of Even Oxygen ... R. Full Text Available November 2009 , Elsevier Lifetime measurements of C 17 excited ...

  8. Axeon Holdings | Open Energy Information

    Open Energy Info (EERE)

    Name: Axeon Holdings Place: Aberdeen, United Kingdom Zip: AB22 8GT Product: Owns battery and battery power management system technologies, which it is commercialising for...

  9. Arbuthnott Wood Pellets Ltd | Open Energy Information

    Open Energy Info (EERE)

    Scotland, United Kingdom Zip: AB30 1PA Product: Wood pellet producer. Coordinates: 56.932781, -2.42531 Show Map Loading map... "minzoom":false,"mappingservice":"googlema...

  10. Two Novel Ultra-Incompressible Materials

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

    and at lower cost. The incorporation of nitrogen (black balls) into the rhenium (light grey) hcp lattice (AB stacking sequence of rhenium atoms) at increasing pressure and...

  11. Controlled catalystic and thermal sequential pyrolysis and hydrolysis...

    Office of Scientific and Technical Information (OSTI)

    A process of using fast pyrolysis to convert a plastic waste feed stream containing polycarbonate and ABS to high value monomeric constituents prior to pyrolysis of other plastic ...

  12. Tax Credits, Rebates & Savings | Department of Energy

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

    Pool Heaters Tax Credits, Rebates & Savings Tax Credits, Rebates & Savings California Solar Initiative- Solar Thermal Program '''''Note: This program was modified by AB 2249,...

  13. Slide 1

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

    membrane. CESA has not yet been crystallized but new ab initio computational protein folding reveals the approximate 3D CESA structure, which in turn clarifies how it...

  14. Slide 1

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

    proteins; - Increased yield of functional, BcsAB cellulose synthase 10-fold over E. coli - based system; - Demonstrated expression of functional forms of challenging membrane...

  15. FERC Pleading Template

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

    Transmission Facilities: Proposed 216(h) Regulations RIN 1901-AB18 COMMENTS OF ... considers necessary, Section 216(h)(4)(B) of the Federal Power Act requires all ...

  16. MHK Technologies/Deep Green | Open Energy Information

    Open Energy Info (EERE)

    MHK TechnologiesDeep Green < MHK Technologies Jump to: navigation, search << Return to the MHK database homepage Deep Green.jpg Technology Profile Primary Organization Minesto AB...

  17. MHK Projects/Bluemill Sound | Open Energy Information

    Open Energy Info (EERE)

    Sea Power International AB Project Technology *MHK TechnologiesExim Project Licensing Environmental Monitoring and Mitigation Efforts See Tethys << Return to the MHK database...

  18. Biomass Boiler Market is Projected to Reach USD 8,907.0 Million...

    Open Energy Info (EERE)

    Naval SpA, Hurst Boiler & Welding Co, Inc., Jernforsen Energi System AB, Justsen Energiteknik AS, Kohlbach Group, LAMBION Energy Solutions GmbH, Leroux & Lotz Technologies,...

  19. Tax Credits, Rebates & Savings | Department of Energy

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

    Processing and Manufacturing Equipment, CustomOthers pending approval, Wind (Small) Residential Solar Tax Credit In August 2012 the credit was amended yet again (A.B....

  20. Tax Credits, Rebates & Savings | Department of Energy

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

    Public Benefits Funds for Renewables and Efficiency California's 1996 electric industry restructuring legislation (AB 1890) directed the state's three major investor-owned...

  1. Title (right click and Remove Content Control? if any hard...

    Office of Scientific and Technical Information (OSTI)

    ... 4.4 Figure 5: Prior (red, a-b) and posterior (blue, c-d) pdfs from the October 19, 2010 dataset. Note the shift...

  2. Assumptions to the Annual Energy Outlook 2014 - Coal Market Module

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    AEO2014 includes a representation of California Assembly Bill 32 (AB32), the California Global Warming Solutions Act of 2006, which authorized the California Air Resources Board...

  3. Controlling Foaming in Hydrogen Release from Boranes - Energy...

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

    Controlling Foaming in Hydrogen Release from Boranes Pacific Northwest National Laboratory Contact PNNL About This Technology From left to right: 100mg ammonia borane (AB) pellet;...

  4. "Multiscale Capabilities for Exploring Transport Phenomena in...

    Office of Scientific and Technical Information (OSTI)

    Capabilities for Exploring Transport Phenomena in Batteries": Ab Initio Calculations on Defective LiFePO4 Citation Details In-Document Search Title: "Multiscale ...

  5. Regulation Indentifier Number Title/Subject/Purpose Rule Type

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

    1991-AB73 Property Management Regulation: Update and eliminate inconsistencies and redundancies in DOE's personal property management regulations at 41 CFR 109. NOPR Drafting 1991...

  6. Tax Credits, Rebates & Savings | Department of Energy

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

    Fuels Public Benefits Funds for Renewables and Efficiency California's 1996 electric industry restructuring legislation (AB 1890) directed the state's three major...

  7. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Board (AB) (United States) Ohio Field Office, Miamisburg, OH (United States) PNNL Microscopy Data Portal Pacific Northwest National Laboratory (PNNL), Richland, WA (United...

  8. Subocean Group Ltd | Open Energy Information

    Open Energy Info (EERE)

    Zip: AB32 6FG Sector: Renewable Energy Product: UK-based company that provides the oil & gas, telecommunications, renewable energy and power cable market sectors with subsea...

  9. Aberdeen Renewable Energy Group AREG | Open Energy Information

    Open Energy Info (EERE)

    Renewable Energy Group AREG Jump to: navigation, search Name: Aberdeen Renewable Energy Group (AREG) Place: Aberdeen, Scotland, United Kingdom Zip: AB25 1GN Sector: Renewable...

  10. Documentation - Laboratory for Laser Energetics

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

    5 - Beamlines Volume X Subsystem and Component Maintenance Index and Cycle Schedule (S-AB-P-020) EP Beamlines General CCD Cameras CCD Camera Vacuum Pressure Check Procedure...

  11. Tax Credits, Rebates & Savings | Department of Energy

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

    Swimming Pool Heaters Tax Credits, Rebates & Savings Tax Credits, Rebates & Savings California Solar Initiative- Solar Thermal Program '''''Note: This program was modified by AB...

  12. Tax Credits, Rebates & Savings | Department of Energy

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

    Water Heating Tax Credits, Rebates & Savings Tax Credits, Rebates & Savings California Solar Initiative- Solar Thermal Program '''''Note: This program was modified by AB 2249,...

  13. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    (AB) (United States) Ohio Field Office, Miamisburg, OH (United States) PNNL Microscopy Data Portal Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)...

  14. Basic Research for the Hydrogen Fuel Initiative

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

    PEM Fuel Cells Carnegie Mellon University Rapid Ab Initio Screening of Ternary Alloys for Hydrogen Production Rensselaer Polytechnic Institute Sol-Gel Based Polybenzimidazole...

  15. Netherlands Climate Assistance Program | Open Energy Information

    Open Energy Info (EERE)

    search Name: Netherlands Climate Assistance Program Address: ETC International P.O.Box 64, 3830 AB Place: Leusden, Netherlands Phone Number: 31 (0) 33 432 6000 Website:...

  16. Public Benefits Funds for Renewables and Efficiency

    Broader source: Energy.gov [DOE]

    California's 1996 electric industry restructuring legislation (AB 1890) directed the state’s three major investor-owned utilities (Southern California Edison, Pacific Gas and Electric Company, and...

  17. Jack Deslippe

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

    Felipe Homrich da Jornada, Jack Deslippe, Chao Yang, Jeffrey B. Neaton, Steven G. Louie, "Numerical integration for ab initio many-electron self energy calculations within the GW...

  18. A New Light on Disordered Ensembles

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

    patterns from many identical particles with neither translational nor orientational order. The extra information present in the angular correlations allows for an ab initio...

  19. SUMMARY

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

    ... AB B R E V IAT IONS ARRA American Recovery and Reinvestment ... Occupational Safety and Health Administration RCRA .........3 1.4 Public and Agency Involvement ...

  20. Microsoft PowerPoint - Puretzky_2015_StaffScienceHighlight_ACSNano...

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

    Ab initio calculations and group theory analysis corroborate the experimental assignments ... at RPI. L.B. acknowledges the financial support of the National Secretariat of ...