Sample records for ab usive pra

  1. Superdi usivity for a Brownian polymer in a continuous Gaussian environment

    E-Print Network [OSTI]

    Viens, Frederi G.

    environment (random medium) which can be brie y described as follows: the polymer itself, in the absenceSuperdi usivity for a Brownian polymer in a continuous Gaussian environment Sergio Bezerra Samy the asymptotic behavior of a one-dimen- sional Brownian polymer in random medium represented by a Gaussian eld W

  2. PRA and Risk Informed Analysis

    SciTech Connect (OSTI)

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

    2006-01-01T23:59:59.000Z

    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.

  3. To be submitted to Concrete Science and Engineering (August, 1999) New e ective medium theory for the di usivity or

    E-Print Network [OSTI]

    To be submitted to Concrete Science and Engineering (August, 1999) New e#11;ective medium theory for the di#11;usivity or conductivity of a multi-scale concrete microstructure model E.J. Garboczi National, CA 94551-9900 Abstract To attempt to represent concrete properly as a composite material, one must

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

    SciTech Connect (OSTI)

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

    1985-08-01T23:59:59.000Z

    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.

  5. Certification plan for safety and PRA codes

    SciTech Connect (OSTI)

    Toffer, H.; Crowe, R.D. (Westinghouse Hanford Co., Richland, WA (United States)); Ades, M.J. (Westinghouse Savannah River Co., Aiken, SC (United States))

    1990-05-01T23:59:59.000Z

    A certification plan for computer codes used in Safety Analyses and Probabilistic Risk Assessment (PRA) for the operation of the Savannah River Site (SRS) reactors has been prepared. An action matrix, checklists, and a time schedule have been included in the plan. These items identify what is required to achieve certification of the codes. A list of Safety Analysis and Probabilistic Risk Assessment (SA PRA) computer codes covered by the certification plan has been assembled. A description of each of the codes was provided in Reference 4. The action matrix for the configuration control plan identifies code specific requirements that need to be met to achieve the certification plan's objectives. The checklist covers the specific procedures that are required to support the configuration control effort and supplement the software life cycle procedures based on QAP 20-1 (Reference 7). A qualification checklist for users establishes the minimum prerequisites and training for achieving levels of proficiency in using configuration controlled codes for critical parameter calculations.

  6. Certification plan for safety and PRA codes

    SciTech Connect (OSTI)

    Toffer, H.; Crowe, R.D. [Westinghouse Hanford Co., Richland, WA (United States); Ades, M.J. [Westinghouse Savannah River Co., Aiken, SC (United States)

    1990-05-01T23:59:59.000Z

    A certification plan for computer codes used in Safety Analyses and Probabilistic Risk Assessment (PRA) for the operation of the Savannah River Site (SRS) reactors has been prepared. An action matrix, checklists, and a time schedule have been included in the plan. These items identify what is required to achieve certification of the codes. A list of Safety Analysis and Probabilistic Risk Assessment (SA&PRA) computer codes covered by the certification plan has been assembled. A description of each of the codes was provided in Reference 4. The action matrix for the configuration control plan identifies code specific requirements that need to be met to achieve the certification plan`s objectives. The checklist covers the specific procedures that are required to support the configuration control effort and supplement the software life cycle procedures based on QAP 20-1 (Reference 7). A qualification checklist for users establishes the minimum prerequisites and training for achieving levels of proficiency in using configuration controlled codes for critical parameter calculations.

  7. 01Aniversariantes do dia: 01 ALFREDO BUENO ASSISTENTE EM ADMINISTRACAO PRA/RU

    E-Print Network [OSTI]

    Paraná, Universidade Federal do

    SANTOS COZINHEIRO RA/AP 01 MARIA CLEONICE CAMPOS COZINHEIRO PRA/RU 01 MARIA ESMERALDA SANTOS DE MORAES

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

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

    P&RA CoP's Technical Exchange Meeting held on December 11-12, 2014 in Las Vegas, NV P&RA CoP's Technical Exchange Meeting held on December 11-12, 2014 in Las Vegas, NV P&RA CoP's...

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

    SciTech Connect (OSTI)

    Curtis Smith; Steven Prescott; Tony Koonce

    2014-04-01T23:59:59.000Z

    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.

  10. An evaluation of the reliability and usefulness of external-initiator PRA (probabilistic risk analysis) methodologies

    SciTech Connect (OSTI)

    Budnitz, R.J.; Lambert, H.E. (Future Resources Associates, Inc., Berkeley, CA (USA))

    1990-01-01T23:59:59.000Z

    The discipline of probabilistic risk analysis (PRA) has become so mature in recent years that it is now being used routinely to assist decision-making throughout the nuclear industry. This includes decision-making that affects design, construction, operation, maintenance, and regulation. Unfortunately, not all sub-areas within the larger discipline of PRA are equally mature,'' and therefore the many different types of engineering insights from PRA are not all equally reliable. 93 refs., 4 figs., 1 tab.

  11. Evolution of PRA methodology and insights since WASH-1400

    SciTech Connect (OSTI)

    Harper, F.T.; Camp, A.L.

    1986-01-01T23:59:59.000Z

    The US Nuclear Regulatory Commission (NRC) is preparing NUREG-1150 to examine the current perception of risk from a selected group of nuclear power plants. In support of NUREG-1150, Sandia National Laboratories (SNL) has directed the production of Level 1 Probabilistic Risk Assessments (PRAs) for the Surry, Sequoyah, Peach Bottom, and Grand Gulf nuclear power plants; additional studies are planned. The first four plants have been studied previously in either WASH-1400 or RSSMAP. The more recent studies suggest significant changes in perception of dominant accident sequences. In this paper the authors examine the changes in their perception of the likelihood of severe core damage accidents, in terms of both changes in PRA methodology and changes to the plants as a result of evolving regulations.

  12. Evolution of PRA methodology and insights since WASH-1400

    SciTech Connect (OSTI)

    Harper, F.T.; Camp, A.L.

    1986-01-01T23:59:59.000Z

    The Nuclear Regulatory Commission (NRC) is preparing NUREG-1150 to examine the current perception of risk from a selected group of nuclear power plants. In support of NUREG-1150, Sandia National Laboratories has directed the production of Level 1 Probabilistic Risk Assessments (PRAs) for the Surry, Sequoyah, Peach Bottom, and Grand Gulf nuclear power plants - additional studies are planned. The first four plants have been studied previously in either WASH-1400 or RSSMAP. The more recent studies suggest significant changes in our perception of dominant accident sequences. In this paper we will examine the changes in our perception of the likelihood of severe core damage accidents, in terms of both changes in PRA methodology and changes to the plants as a result of evolving regulations.

  13. Review of transient initiator frequencies of a BWR PRA

    SciTech Connect (OSTI)

    Anavim, E.; Ilberg, D.; Shiu, K.

    1985-01-01T23:59:59.000Z

    Estimation of transient initiator frequencies is important in the assessment of BWR core damage frequencies. The use of more up-to-date data bases and methodology as part of a peer review of a recent PRA, resulted in a different set of initiator frequencies. The impact on core damage frequencies is discussed. In addition, several related issues are addressed, such as the impact of excluding the first year of plant experience from the data base. It is concluded that the impact of the new up-to-date data base is significant, and more important than the effect of the use of the more rigorous two stage Bayesian method. The effect of ignoring the first year of experience has resulted in a reduction of merely 20% in the overall transient initiator frequency and 15% in the overall core damage frequency which is judged to be small.

  14. Failure record discounting in Bayesian analysis in Probabilistic Risk Assessment (PRA) : a space system application

    E-Print Network [OSTI]

    Lekkakos, Spyridon-Damianos

    2006-01-01T23:59:59.000Z

    In estimating a system-specific binomial probability of failure on demand in Probabilistic Risk Assessment (PRA), the corresponding number of observed failures may be not directly applicable due to design or procedure ...

  15. Level 1 Tornado PRA for the High Flux Beam Reactor

    SciTech Connect (OSTI)

    Bozoki, G.E.; Conrad, C.S.

    1994-05-01T23:59:59.000Z

    This report describes a risk analysis primarily directed at providing an estimate for the frequency of tornado induced damage to the core of the High Flux Beam Reactor (HFBR), and thus it constitutes a Level 1 Probabilistic Risk Assessment (PRA) covering tornado induced accident sequences. The basic methodology of the risk analysis was to develop a ``tornado specific`` plant logic model that integrates the internal random hardware failures with failures caused externally by the tornado strike and includes operator errors worsened by the tornado modified environment. The tornado hazard frequency, as well as earlier prepared structural and equipment fragility data, were used as input data to the model. To keep modeling/calculational complexity as simple as reasonable a ``bounding`` type, slightly conservative, approach was applied. By a thorough screening process a single dominant initiating event was selected as a representative initiator, defined as: ``Tornado Induced Loss of Offsite Power.`` The frequency of this initiator was determined to be 6.37E-5/year. The safety response of the HFBR facility resulted in a total Conditional Core Damage Probability of .621. Thus, the point estimate of the HFBR`s Tornado Induced Core Damage Frequency (CDF) was found to be: (CDF){sub Tornado} = 3.96E-5/year. This value represents only 7.8% of the internal CDF and thus is considered to be a small contribution to the overall facility risk expressed in terms of total Core Damage Frequency. In addition to providing the estimate of (CDF){sub Tornado}, the report documents, the relative importance of various tornado induced system, component, and operator failures that contribute most to (CDF){sub Tornado}.

  16. Progesterone receptor isoforms PRA and PRB differentially contribute to breast cancer cell migration through interaction with focal adhesion kinase complexes

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 TITLE PAGE Progesterone receptor isoforms PRA and PRB differentially contribute to breast cancer A; PRB, progesterone receptor isoform B; ER, estrogen receptor ; P4, progesterone; R5020 (17 to impact mammary tumorigenesis, however the relative contribution of PRA and PRB isoforms in cancer cell

  17. Stabilization of Progesterone Receptor A and B isoforms by antiprogestin RU486 Identifies p38 and1 p42/44 MAPKs as Critical Regulators of PRA/PRB Ratio2

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 p42/44 MAPKs as Critical Regulators of PRA/PRB Ratio2 3 Abbreviated Title: Distinct MAPKs regulate PRA and PRB stability4 Precis: p38 and p42/44 MAPK stabilize PRA and PRB isoforms in a ligand: PR, progesterone receptor; PRA, progesterone receptor isoform A; PRB, progesterone27 receptor isoform

  18. Status of the Surry low power and shutdown PRA (probabilistic risk analysis)

    SciTech Connect (OSTI)

    Chu, T-L.; Luckas, W.; Musicki, Z.; Fitzpatrick, R.G.

    1990-01-01T23:59:59.000Z

    The Surry low power and shutdown probabilistic risk analysis (PRA) is an ongoing project at Brookhaven National Laboratory (BNL) to identify and quantify potential accident scenarios that may occur in a pressurized water reactor (PWR) during low power and shutdown. It was initiated as a result of various incidents and accidents that have occurred within the United States and overseas. The project involves review and evaluation of PWR experience at shutdown, identification of accident scenarios, determination of methods to mitigate the accidents, and performance a level 1 PRA. An evaluation of accident progression, source terms, and consequences has also been initiated. The results will be used to address issues related to shutdown conditions. The objective of this paper is to provide a progress report on the project, and to present the approach used as well as preliminary results of the ongoing and completed tasks. 14 refs., 1 fig., 5 tabs.

  19. Comments of the PRA Senior Review Panel on the meeting held December 1--3, 1987

    SciTech Connect (OSTI)

    Sharp, D.A.

    1988-03-21T23:59:59.000Z

    This memorandum records the minutes of the PRA Senior Review Panel meeting held at Savannah River Laboratory (SRL) on December 1--3, 1987, and the report on that meeting written subsequently by the panel members. The minutes are contained as Attachment 2 of this memorandum, and the report as Attachment 1. The Panel indicated two principal concerns in their report: (1) that insufficient emphasis is being placed on the reliability data development program, and (2) that excessive detail is being built into the fault trees. These concerns have been addressed in a subsequent meeting with the Panel, held March 2--4, 1988. In addition, the members have been provided with a program document (Reference 1) indicating the extent, the timing, and the limitations of the data analysis effort for the PRA.

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

    SciTech Connect (OSTI)

    Curtis Smith

    2013-09-01T23:59:59.000Z

    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.

  1. 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

    2011-03-01T23:59:59.000Z

    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.

  2. 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

    2011-03-01T23:59:59.000Z

    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.

  3. EPRI/NRC-RES fire PRA guide for nuclear power facilities. Volume 1, summary and overview.

    SciTech Connect (OSTI)

    Not Available

    2004-09-01T23:59:59.000Z

    This report documents state-of-the-art methods, tools, and data for the conduct of a fire Probabilistic Risk Assessment (PRA) for a commercial nuclear power plant (NPP) application. The methods have been developed under the Fire Risk Re-quantification Study. This study was conducted as a joint activity between EPRI and the U. S. NRC Office of Nuclear Regulatory Research (RES) under the terms of an EPRI/RES Memorandum of Understanding [RS.1] and an accompanying Fire Research Addendum [RS.2]. Industry participants supported demonstration analyses and provided peer review of this methodology. The documented methods are intended to support future applications of Fire PRA, including risk-informed regulatory applications. The documented method reflects state-of-the-art fire risk analysis approaches. The primary objective of the Fire Risk Study was to consolidate recent research and development activities into a single state-of-the-art fire PRA analysis methodology. Methodological issues raised in past fire risk analyses, including the Individual Plant Examination of External Events (IPEEE) fire analyses, have been addressed to the extent allowed by the current state-of-the-art and the overall project scope. Methodological debates were resolved through a consensus process between experts representing both EPRI and RES. The consensus process included a provision whereby each major party (EPRI and RES) could maintain differing technical positions if consensus could not be reached. No cases were encountered where this provision was invoked. While the primary objective of the project was to consolidate existing state-of-the-art methods, in many areas, the newly documented methods represent a significant advancement over previously documented methods. In several areas, this project has, in fact, developed new methods and approaches. Such advances typically relate to areas of past methodological debate.

  4. 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

    2013-06-01T23:59:59.000Z

    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.

  5. Use of probabilistic risk assessment (PRA) in expert systems to advise nuclear plant operators and managers

    SciTech Connect (OSTI)

    Uhrig, R.E.

    1988-01-01T23:59:59.000Z

    The use of expert systems in nuclear power plants to provide advice to managers, supervisors and/or operators is a concept that is rapidly gaining acceptance. Generally, expert systems rely on the expertise of human experts or knowledge that has been modified in publications, books, or regulations to provide advice under a wide variety of conditions. In this work, a probabilistic risk assessment (PRA)/sup 3/ of a nuclear power plant performed previously is used to assess the safety status of nuclear power plants and to make recommendations to the plant personnel. 5 refs., 1 fig., 2 tabs.

  6. SUMMARY: PEST RISK ANALYSIS FOR PHYTOPHTHORA RAMORUM This summary presents the main features of a Pest Risk Analysis (PRA) which has been

    E-Print Network [OSTI]

    SUMMARY: PEST RISK ANALYSIS FOR PHYTOPHTHORA RAMORUM This summary presents the main features of a Pest Risk Analysis (PRA) which has been conducted on Phytophthora ramorum as the key deliverable from the EU-funded RAPRA Project. The PRA was prepared according to the EPPO Standard `Guidelines on Pest Risk

  7. AB Space Engine

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-02T23:59:59.000Z

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

  8. Validation needs of seismic probabilistic risk assessment (PRA) methods applied to nuclear power plants

    SciTech Connect (OSTI)

    Kot, C.A.; Srinivasan, M.G.; Hsieh, B.J.

    1985-01-01T23:59:59.000Z

    An effort to validate seismic PRA methods is in progress. The work concentrates on the validation of plant response and fragility estimates through the use of test data and information from actual earthquake experience. Validation needs have been identified in the areas of soil-structure interaction, structural response and capacity, and equipment fragility. Of particular concern is the adequacy of linear methodology to predict nonlinear behavior. While many questions can be resolved through the judicious use of dynamic test data, other aspects can only be validated by means of input and response measurements during actual earthquakes. A number of past, ongoing, and planned testing programs which can provide useful validation data have been identified, and validation approaches for specific problems are being formulated.

  9. Results and insights of a level-1 internal event PRA of a PWR during mid-loop operations

    SciTech Connect (OSTI)

    Chu, T.L.; Musicki, Z.; Kohut, P.

    1993-12-31T23:59:59.000Z

    Traditionally, probabilistic risk assessments (PRA) of severe accidents in nuclear power plants have considered initiating events potentially occurring only during full power operation. Some previous screening analysis that were performed for other modes of operation suggested that risks during those modes were small relative to full power operation. However, more recent studies and operational experience have implied that accidents during low power and shutdown could be significant contributors to risk. The objective of this paper is to present the approach utilized in the level-1 PRA for the Surry plant, and discuss the results obtained. A comparison of the results with those of other shutdown studies is provided. Relevant safety issues such as plant and hardware configurations, operator training, and instrumentation and control is discussed.

  10. When the Details Matter – Sensitivities in PRA Calculations That Could Affect Risk-Informed Decision-Making

    SciTech Connect (OSTI)

    Dana L. Kelly; Nathan O. Siu

    2010-06-01T23:59:59.000Z

    As the U.S. Nuclear Regulatory Commission (NRC) continues its efforts to increase its use of risk information in decision making, the detailed, quantitative results of probabilistic risk assessment (PRA) calculations are coming under increased scrutiny. Where once analysts and users were not overly concerned with figure of merit variations that were less than an order of magnitude, now factors of two or even less can spark heated debate regarding modeling approaches and assumptions. The philosophical and policy-related aspects of this situation are well-recognized by the PRA community. On the other hand, the technical implications for PRA methods and modeling have not been as widely discussed. This paper illustrates the potential numerical effects of choices as to the details of models and methods for parameter estimation with three examples: 1) the selection of the time period data for parameter estimation, and issues related to component boundary and failure mode definitions; 2) the selection of alternative diffuse prior distributions, including the constrained noninformative prior distribution, in Bayesian parameter estimation; and 3) the impact of uncertainty in calculations for recovery of offsite power.

  11. PRA In Design: Increasing Confidence in Pre-operational Assessments of Risks (Results of a Joint NASA/ NRC Workshop)

    SciTech Connect (OSTI)

    Robert Youngblood

    2010-06-01T23:59:59.000Z

    In late 2009, the National Aeronautics and Space Administration (NASA) and the U.S. Nuclear Regulatory Commission (NRC) jointly organized a workshop to discuss technical issues associated with application of risk assessments to early phases of system design. The workshop, which was coordinated by the Idaho National Laboratory, involved invited presentations from a number of PRA experts in the aerospace and nuclear fields and subsequent discussion to address the following questions: (a) What technical issues limit decision-makers’ confidence in PRA results, especially at a preoperational phase of the system life cycle? (b) What is being done to address these issues? (c) What more can be done? The workshop resulted in participant observations and suggestions on several technical issues, including the pursuit of non-traditional approaches to risk assessment and the verification and validation of risk models. The workshop participants also identified several important non-technical issues, including risk communication with decision makers, and the integration of PRA into the overall design process.

  12. AB Levitator and Electricity Storage

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-03-01T23:59:59.000Z

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

  13. Thermonuclear Reflect AB-Reactor

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-26T23:59:59.000Z

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

  14. Implications of an HRA framework for quantifying human acts of commission and dependency: Development of a methodology for conducting an integrated HRA/PRA

    SciTech Connect (OSTI)

    Barriere, M.T.; Luckas, W.J.; Brown, W.S. [Brookhaven National Lab., Upton, NY (United States); Cooper, S.E. [Science Applications International Corp., Reston, VA (United States); Wreathall, J. [Wreathall (John) and Co., Dublin, OH (United States); Bley, D.C. [PLG, Inc., Newport Beach, CA (United States)

    1993-12-31T23:59:59.000Z

    To support the development of a refined human reliability analysis (HRA) framework, to address identified HRA user needs and improve HRA modeling, unique aspects of human performance have been identified from an analysis of actual plant-specific events. Through the use of the refined framework, relationships between the following HRA, human factors and probabilistic risk assessment (PRA) elements were described: the PRA model, plant states, plant conditions, PRA basic events, unsafe human actions, error mechanisms, and performance shaping factors (PSFs). The event analyses performed in the context of the refined HRA framework, identified the need for new HRA methods that are capable of: evaluating a range of different error mechanisms (e.g., slips as well as mistakes); addressing errors of commission (EOCs) and dependencies between human actions; and incorporating the influence of plant conditions and multiple PSFs on human actions. This report discusses the results of the assessment of user needs, the refinement of the existing HRA framework, as well as, the current status on EOCs, and human dependencies.

  15. Solibro AB | Open Energy Information

    Open Energy Info (EERE)

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

  16. Minesto AB | Open Energy Information

    Open Energy Info (EERE)

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

  17. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Thomas D. Kühne

    2013-03-26T23:59:59.000Z

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

  18. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Kühne, Thomas D

    2012-01-01T23:59:59.000Z

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

  19. ccsd00002004, Di usivity induced by vortex-like coherent

    E-Print Network [OSTI]

    in Reversed Field Pinch plasmas M. Spolaore x, V. Antoni, E. Spada, R. Cavazzana, E. Martines, G. Regnoli z, G Laboratory, Royal Institute of Technology, SE10044, Stockholm, Sweden Abstract. Coherent structures emerging of two Reversed Field Pinch experiments, RFX (Padua) and Extrap-T2R (Stockholm). Measurements have been

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

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

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

  1. abs: Topics by E-print Network

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

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

  2. Svensk Krnbrnslehantering AB Swedish Nuclear Fuel

    E-Print Network [OSTI]

    Döös, Kristofer

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

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

    E-Print Network [OSTI]

    Feldmeier, Hans

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

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

    E-Print Network [OSTI]

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

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

    SciTech Connect (OSTI)

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

    1994-10-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Hong, Deog Ki

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

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

    E-Print Network [OSTI]

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

  8. AB3 Proton NMR Using Tensor Algebra Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

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

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

    E-Print Network [OSTI]

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

  10. AB Tehachapi Wind Farm | Open Energy Information

    Open Energy Info (EERE)

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

  11. Ab initio molecular dynamics simulations of ion–solid interactio...

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

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

  12. Micro -Thermonuclear AB-Reactors for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-08T23:59:59.000Z

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

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

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

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

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

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

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

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

    E-Print Network [OSTI]

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

  16. Ab initio alpha-alpha scattering

    E-Print Network [OSTI]

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

    2015-06-11T23:59:59.000Z

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

  17. Ab initio alpha-alpha scattering

    E-Print Network [OSTI]

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

    2015-01-01T23:59:59.000Z

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

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

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

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

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

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

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

  20. New AB-Thermonuclear Reactor for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-06-14T23:59:59.000Z

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

  1. OpenAtom -- Ab initio molecular dynamics package

    SciTech Connect (OSTI)

    Roberto Car

    2008-01-01T23:59:59.000Z

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

    E-Print Network [OSTI]

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

  17. AB Proton NMR Using Tensor Algebra Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

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

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

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

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

  19. Simplest AB-Thermonuclear Space Propulsion and Electric Generator

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-19T23:59:59.000Z

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

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

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

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

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

    E-Print Network [OSTI]

    Demirci, Utkan

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

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

    E-Print Network [OSTI]

    Oganov, Artem R.

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

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

    E-Print Network [OSTI]

    Vollmer, Heribert

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Stone, A. Douglas

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

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

    E-Print Network [OSTI]

    Chen, Yiling

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

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

    E-Print Network [OSTI]

    Shporer, Avi

    Kepler-13Ab (= KOI-13.01) is a unique transiting hot Jupiter. It is one of very few known short-period planets orbiting a hot A-type star, making it one of the hottest planets currently known. The availability of Kepler ...

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

    E-Print Network [OSTI]

    Cui, Yi

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

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

    E-Print Network [OSTI]

    Cui, Yi

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

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

    E-Print Network [OSTI]

    Stylianou, Yannis

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

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

    E-Print Network [OSTI]

    Lynn, Jeffrey W.

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

  12. Heat transfer in proteinwater interfaces Anders Lervik,ab

    E-Print Network [OSTI]

    Kjelstrup, Signe

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

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

    E-Print Network [OSTI]

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

  14. AB-INITIO STUDY OF STRUCTURE AND DYNAMICAL

    E-Print Network [OSTI]

    Entel, P.

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

  15. Progesterone receptors: Form and function in brain Roberta Diaz Brinton a,b,*, Richard F. Thompson b,c,d

    E-Print Network [OSTI]

    Brinton, Roberta Diaz

    of Pharmacology and Pharmaceutical Sciences, University of Southern California, School of Pharmacy, 1985 Zonal (PR) that include the classic nuclear PRA and PRB receptors and splice variants of each, the seven of Pharmacology and Pharmaceutical Sciences, University of Southern California, School of Pharmacy, 1985 Zonal

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

    E-Print Network [OSTI]

    Bushnell, Jim B

    2007-01-01T23:59:59.000Z

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

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

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

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

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

    E-Print Network [OSTI]

    Alfè, Dario

    2011-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Rioux, Frank

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Grossmann, Ignacio E.

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

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

    E-Print Network [OSTI]

    Hecht, Michael H.

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

  3. Submitted to Geophysical and Astrophysical Fluid Dynamics Shear and Mixing in Oscillatory Doubly Di usive Convection

    E-Print Network [OSTI]

    Paparella, Francesco

    convection are found in the Earth's oceans, most notably, below the polar ice caps. There melting ice

  4. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

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

    2012-10-20T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Draayer, Jerry P [Louisiana State University

    2014-09-28T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Oak Ridge National Laboratory

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

  7. Ab Initio study of neutron drops with chiral Hamiltonians

    E-Print Network [OSTI]

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

    2014-12-20T23:59:59.000Z

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

  8. Accelerating Ab Initio Nuclear Physics Calculations with GPUs

    E-Print Network [OSTI]

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

    2014-12-18T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2007-01-19T23:59:59.000Z

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

  10. Ab initio investigation of intermolecular interactions in solid benzene

    E-Print Network [OSTI]

    O. Bludsky; M. Rubes; P. Soldan

    2008-01-04T23:59:59.000Z

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

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

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

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

  12. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28T23:59:59.000Z

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

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

    Open Energy Info (EERE)

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

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

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

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

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

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

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

    E-Print Network [OSTI]

    Curtarolo, Stefano

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

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

    E-Print Network [OSTI]

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

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

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

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

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

    E-Print Network [OSTI]

    Curtarolo, Stefano

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

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

    DOE Patents [OSTI]

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

    2001-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Hu, Qinhong "Max"

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

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

    E-Print Network [OSTI]

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

    2010-01-01T23:59:59.000Z

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

  4. Ab initio study of helium behavior in titanium tritides

    SciTech Connect (OSTI)

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

    2013-03-01T23:59:59.000Z

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

  5. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOE Patents [OSTI]

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

    2001-01-01T23:59:59.000Z

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

  6. A Review on Ab Initio Approaches for Multielectron Dynamics

    E-Print Network [OSTI]

    Ishikawa, Kenichi L

    2015-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Santra, Biswajit; Martelli, Fausto; Car, Roberto

    2015-01-01T23:59:59.000Z

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

  8. 1D lanthanide halide crystals inserted into single-walled carbon nanotubes Cigang Xu,a Jeremy Sloan,ab Gareth Brown,ab Sam Bailey,a V. Clifford Williams,a Steffi Friedrichs,a Karl S.

    E-Print Network [OSTI]

    Dunin-Borkowski, Rafal E.

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

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

    SciTech Connect (OSTI)

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

    2010-08-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Araujo, Paulo Antonio Trinidade

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

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

    E-Print Network [OSTI]

    Kammen, Daniel M.

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

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

    E-Print Network [OSTI]

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

    2015-02-04T23:59:59.000Z

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

  13. Ab initio studies of niobium defects in uranium

    SciTech Connect (OSTI)

    Xiang, S; Huang, H; Hsiung, L

    2007-06-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-02-27T23:59:59.000Z

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

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

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

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

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

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

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

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

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

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

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

    E-Print Network [OSTI]

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

    2005-01-01T23:59:59.000Z

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

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

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

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

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

    2006-07-21T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-02-13T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Ghosh, Debashree

    2012-01-01T23:59:59.000Z

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

  4. An ab initio-based Er–He interatomic potential in hcp Er

    SciTech Connect (OSTI)

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

    2014-09-01T23:59:59.000Z

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

  5. 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.

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

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\\CO¿H2CO2CO CO channel has been investigated by ab initio classical trajectory calculations using Becke vector. The CO product was produced with a broad rotational distribution but with almost no vibration

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

    E-Print Network [OSTI]

    Findley, Gary L.

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

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

    E-Print Network [OSTI]

    Martin, Jan M.L.

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

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

    E-Print Network [OSTI]

    Drabold, David

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

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

    E-Print Network [OSTI]

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

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

    DOE Patents [OSTI]

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

    1997-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Kemper, Gregor

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

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

    E-Print Network [OSTI]

    Sosonkina, Masha

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

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

    E-Print Network [OSTI]

    Zhu, Zhigang

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

  15. Care and Feeding of mAb104 cells To thaw cells

    E-Print Network [OSTI]

    Lynch, Kristen W.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

    E-Print Network [OSTI]

    Lucia, Angelo

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

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

    E-Print Network [OSTI]

    Skogestad, Sigurd

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

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

    E-Print Network [OSTI]

    Herr, Hugh

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

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

    E-Print Network [OSTI]

    Wang, Yan Alexander

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Zheng, Yufeng

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

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

    E-Print Network [OSTI]

    Birkenheuer, Uwe

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

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

    E-Print Network [OSTI]

    Mendillo, Michael

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

    E-Print Network [OSTI]

    Zare, Richard N.

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

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

    E-Print Network [OSTI]

    Cui, Yi

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

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

    E-Print Network [OSTI]

    Meron, Ehud

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

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

    E-Print Network [OSTI]

    Katsumoto, Shingo

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

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

    E-Print Network [OSTI]

    Gross, E.K.U.

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Johnston, Alan

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

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

    E-Print Network [OSTI]

    Wang, Zhong L.

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

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

    E-Print Network [OSTI]

    Farnetani, Cinzia G.

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

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

    E-Print Network [OSTI]

    Mather, Patrick T.

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

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

    E-Print Network [OSTI]

    Boyer, Edmond

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

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

    E-Print Network [OSTI]

    Truong, Thanh N.

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

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

    E-Print Network [OSTI]

    Arnold, A. Elizabeth

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

    E-Print Network [OSTI]

    Dellago, Christoph

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

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

    E-Print Network [OSTI]

    Poggio, Tomaso

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Wang, Deli

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

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

    E-Print Network [OSTI]

    Mazzini, Adriano

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Buehler, Markus J.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Pennycook, Steve

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

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

    E-Print Network [OSTI]

    Voldman, Joel

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

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

    E-Print Network [OSTI]

    Silver, Whendee

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

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

    E-Print Network [OSTI]

    Suresh, Subra

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Ceder, Gerbrand

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

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

    E-Print Network [OSTI]

    Nielsen, Steven O.

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

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

    E-Print Network [OSTI]

    Catholic University of Chile (Universidad Católica de Chile)

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

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

    E-Print Network [OSTI]

    North Texas, University of

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

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

    E-Print Network [OSTI]

    Oganov, Artem R.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Pandey, Ravi

    Ab initio prediction of GaN ,,101¯0... and ,,110... anomalous surface relaxation John E. Jaffe Received 22 September 1995 The results of a study of the surface relaxation of GaN in the framework is minimized the Ga-N surface bonds show a very small rotation angle of about 6° accompanied by a reduction

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

    E-Print Network [OSTI]

    Swihart, Mark T.

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

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

    E-Print Network [OSTI]

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

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

    SciTech Connect (OSTI)

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

    2013-10-20T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Ihee, Hyotcherl

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

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

    E-Print Network [OSTI]

    V. Soma; C. Barbieri; T. Duguet

    2012-08-13T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Quaglioni, S; Navratil, P

    2008-12-17T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-04-21T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    1995-11-02T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-04-02T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2014-12-09T23:59:59.000Z

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

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

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

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

    2015-03-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Giovanni Puddu

    2010-06-09T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2012-04-15T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2012-10-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Hua Y. Geng

    2014-12-19T23:59:59.000Z

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

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

    Open Energy Info (EERE)

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

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

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

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

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

    E-Print Network [OSTI]

    Al-Saadi, Abdulaziz A. H.

    2009-05-15T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Anantram, M. P.

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

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

    E-Print Network [OSTI]

    Kammen, Daniel M.

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

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

    E-Print Network [OSTI]

    Springer, Timothy A.

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

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

    E-Print Network [OSTI]

    Kletetschka, Gunther

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

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

    E-Print Network [OSTI]

    Wood, Brandon C. (Brandon Christopher)

    2007-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Yadavalli, Sameer Kumar

    1990-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2013-12-15T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Hawkins, Tommy Wayne

    1979-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    1993-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Charles W. Swartz; Xifan Wu

    2013-06-04T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Hawkins, Tommy Wayne

    1979-01-01T23:59:59.000Z

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

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

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

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

  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

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

  16. $^4{\\rm He}$+$n$+$n$ continuum within an ab initio framework

    E-Print Network [OSTI]

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

    2014-04-07T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2013-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2011-12-21T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-10-28T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2010-05-20T23:59:59.000Z

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

  3. appraisal pra approach: Topics by E-print Network

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

    12; Is Java fit for large-scale computing? ffl Large and complex Kaltofen, Erich 5 Fractal, entropic and chaotic approaches to complex physiological time series analysis: a...

  4. 1 INTRODUCTION Probabilistic risk (or safety) assessments (PRA) pro-

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    reliability analyses. Finally, a case study in- volving a nuclear reactor is presented in Section 3. Dynamic for managing risks linked to engineering systems, notably in nuclear power plants, aerospace, and chemical of dynamic reliability was established under the name of Con- tinuous Event Tree (CET) theory, (Devooght

  5. ai techniques pra: Topics by E-print Network

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

    Last Page Topic Index 1 AI Programming Techniques Lab 3: Second order programming Computer Technologies and Information Sciences Websites Summary: G52APT AI Programming...

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

    E-Print Network [OSTI]

    Brenner, Donald W.

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

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

    E-Print Network [OSTI]

    Lu Wang; Michele Ceriotti; Thomas E. Markland

    2014-06-24T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Winfried Leidemann; Giuseppina Orlandini

    2012-10-15T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2008-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2008-03-07T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    FEIBELMAN,PETER J.

    2000-07-20T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-05-15T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-05-14T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-09-14T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Kim, Hyoungchul [Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); High-Temperature Energy Materials Research Center, Korea Institute of Science and Technology, Seoul 136–791 (Korea, Republic of); Kim, Moo Hwan [Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of); Kaviany, Massoud, E-mail: kaviany@umich.edu [Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); Division of Advanced Nuclear Engineering, Pohang University of Science and Technology, Pohang 790-784 (Korea, Republic of)

    2014-03-28T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Kevin Leung; Craig J. Medforth

    2007-01-23T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Faghaninia, Alireza; Lo, Cynthia S

    2015-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Ching, Wai-Yim

    2013-12-31T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2015-07-16T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Angelo Signoracci; Thomas Duguet; Gaute Hagen; Gustav Jansen

    2014-12-08T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    1991-09-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Ceder, Gerbrand

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

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

    E-Print Network [OSTI]

    Rockne, Karl J.

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

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

    E-Print Network [OSTI]

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

    2013-10-29T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    California at Berkeley, University of

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

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

    E-Print Network [OSTI]

    Bogliolo, Alessandro

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

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

    E-Print Network [OSTI]

    Wang, Ji

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

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

    E-Print Network [OSTI]

    Melnik, Roderick

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

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

    E-Print Network [OSTI]

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

  11. 1166 IEEE JOURNAL OF SOLID-STATE CIRCUITS, VOL. 32, NO. 8, AUGUST 1997 A Class AB Monolithic Mixer

    E-Print Network [OSTI]

    California at Berkeley, University of

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

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

    E-Print Network [OSTI]

    Tse, Chi K. "Michael"

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

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

    E-Print Network [OSTI]

    Drabold, David

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

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

    E-Print Network [OSTI]

    Truong, Thanh N.

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

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

    E-Print Network [OSTI]

    Krylov, Anna I.

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

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

    E-Print Network [OSTI]

    Aeschlimann, Martin

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

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

    E-Print Network [OSTI]

    Bell, Alexis T.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Cambridge, University of

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

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

    E-Print Network [OSTI]

    Zimmermann, Niklaus E.

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

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

    E-Print Network [OSTI]

    Olmstead, Richard

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

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

    E-Print Network [OSTI]

    Oganov, Artem R.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Gall, Daniel

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

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

    E-Print Network [OSTI]

    Demirci, Utkan

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

  6. 2 Accessibility of pores in coal to methane and carbon dioxide 3 Yuri B. Melnichenko a,b,

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Ferreira, Márcia M. C.

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

    Wichmann, Felix

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

  10. 11196. Proposed by Mohammad Hossein Mehrabi, Iran University of Science and Technology, Tehran, Iran. Let A and B be real n n matrices. Show that if AB -BA is invertible and A2

    E-Print Network [OSTI]

    Heckman, Christopher Carl

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

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

    SciTech Connect (OSTI)

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

    1980-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

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

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

    E-Print Network [OSTI]

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

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

    SciTech Connect (OSTI)

    Martin, R.L.

    1991-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-04-28T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    T. Duguet; G. Hagen

    2012-04-11T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Kruse, M K G; Johnson, C W

    2015-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-02-28T23:59:59.000Z

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

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

    E-Print Network [OSTI]

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

    2013-08-12T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-02-21T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Sharda, Anurag

    2008-12-15T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2013-10-28T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-10-28T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Itoh, Tatsuo

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

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

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

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

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

    E-Print Network [OSTI]

    Nacional de San Luis, Universidad

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

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

    E-Print Network [OSTI]

    Silva de Jesu?s, Bernardo Alberto

    1991-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Zaragoza, Universidad de

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

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

    SciTech Connect (OSTI)

    Dane Morgan

    2010-06-10T23:59:59.000Z

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

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

    Open Energy Info (EERE)

    a-b782-2820eda31b95 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

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

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    Open Energy Info (EERE)

    96ff-cd7e6d4438ab 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...

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

    E-Print Network [OSTI]

    Kulik, Heather J.

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

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

    E-Print Network [OSTI]

    Chu, Shih-I; Telnov, Dmitry A.

    2007-10-11T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Bernadett, Lauren

    2013-01-01T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Landon, Colin Donald

    2014-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2013-01-01T23:59:59.000Z

    We present an overview of four ab initio axisymmetric core-collapse supernova simulations employing detailed spectral neutrino transport computed with our CHIMERA code and initiated from Woosley & Heger (2007) progenitors of mass 12, 15, 20, and 25 M_sun. All four models exhibit shock revival over ~ 200 ms (leading to the possibility of explosion), driven by neutrino energy deposition. Hydrodynamic instabilities that impart substantial asymmetries to the shock aid these revivals, with convection appearing first in the 12 solar mass model and the standing accretion shock instability (SASI) appearing first in the 25 solar mass model. Three of the models have developed pronounced prolate morphologies (the 20 solar mass model has remained approximately spherical). By 500 ms after bounce the mean shock radii in all four models exceed 3,000 km and the diagnostic explosion energies are 0.33, 0.66, 0.65, and 0.70 Bethe (B=10^{51} ergs) for the 12, 15, 20, and 25 solar mass models, respectively, and are increasing. The three least massive of our models are already sufficiently energetic to completely unbind the envelopes of their progenitors (i.e., to explode), as evidenced by our best estimate of their explosion energies, which first become positive at 320, 380, and 440 ms after bounce. By 850 ms the 12 solar mass diagnostic explosion energy has saturated at 0.38 B, and our estimate for the final kinetic energy of the ejecta is ~ 0.3 B, which is comparable to observations for lower-mass progenitors.

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

    SciTech Connect (OSTI)

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

    2008-12-14T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2008-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-03-14T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-09-14T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2014-04-07T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Doss, Mildred A.; Hanfman, Deborah T.

    1981-01-01T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

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

    2011-03-10T23:59:59.000Z

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

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

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-05-11T23:59:59.000Z

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

  9. 36702 Federal Register / Vol. 61, No. 135 / Friday, July 12, 1996 / Proposed Rules TABLE 2.--PERCENTAGE OF LIGHT TRUCKS SOLD IN THE U.S., EQUIPPED WITH ABS 1--Continued

    E-Print Network [OSTI]

    on this information, NHTSA continues to believe that a significant majority of the light vehicle fleet vehicles will benefit from the stability and control characteristics obtained by equipping such vehicles with ABS. Accordingly, the agency's decision not to require light vehicles to be equipped with ABS is based

  10. Siemens und Axsionics sichern Online-Banking mit Internetpass ab ... http://www.computerwoche.de/_misc/article/articleprintpopup/index... 1 of 2 01/25/08 12:16

    E-Print Network [OSTI]

    Borchert, Bernd

    Siemens und Axsionics sichern Online-Banking mit Internetpass ab ... http://www.computerwoche.de/_misc/article/articleprintpopup/index... 1 of 2 01/25/08 12:16 Datum: URL: Siemens und Axsionics sichern Online-Banking mit Internetpass ab-Erkennung will Siemens IT Solutions and Services einen neuen Online-Banking-Standard in Deutschland einführen. Mit dem

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

    SciTech Connect (OSTI)

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

    2014-05-19T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Erba, A., E-mail: alessandro.erba@unito.it; Mahmoud, A.; Dovesi, R. [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy)] [Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, IT-10125 Torino (Italy); Belmonte, D. [DISTAV, Università di Genova, Corso Europa 26, 16132 Genoa (Italy)] [DISTAV, Università di Genova, Corso Europa 26, 16132 Genoa (Italy)

    2014-03-28T23:59:59.000Z

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

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

    SciTech Connect (OSTI)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14T23:59:59.000Z

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

  14. Ab initio density functional theory study of uranium solubility in Gd2Zr2O7 pyrochlore

    E-Print Network [OSTI]

    Chen, Qing-yun; Meng, Chuan-min; Liao, Chang-zhong; Wang, Lie-lin; Xie, Hua; Lv, Hui-yi; Wu, Tao; Ji, Shi-yin; Huang, Yu-zhu

    2015-01-01T23:59:59.000Z

    In this study, an ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr2-yUy)O7 and (Gd2-yUy)Zr2O7 are generally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in ordered Gd2Zr2O7 due to the lower total energy of (Gd2-yZry)(Zr2-yUy)O7. The theoretical findings present a reasonable explanation of recent experiment results.

  15. Ozone uptake by citrus trees exposed to a range of ozone concentrations Silvano Fares a,b,*, Jeong-Hoo Park a

    E-Print Network [OSTI]

    Goldstein, Allen

    Ozone uptake by citrus trees exposed to a range of ozone concentrations Silvano Fares a,b,*, Jeong Received in revised form 26 May 2010 Accepted 2 June 2010 Keywords: Ozone fluxes Citrus Tropospheric ozone climates. In the summer, orchards in California experience high levels of tropospheric ozone, formed

  16. Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1,2 and David Tomnek1

    E-Print Network [OSTI]

    Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study Savas Berber1 hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures

  17. Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Chemical Engineering Department, University of California, Los Angeles, California 90095-1592

    E-Print Network [OSTI]

    Li, Lian

    Ab initio cluster calculations of hydrogenated GaAs,,001... surfaces Q. Fu Chemical Engineering Engineering Department, University of California, Los Angeles, California 90095-1592 Received 11 November 1999 Hydrogen adsorption on the 2 4 and 4 2 reconstructions of gallium arsenide 001 has been studied by internal

  18. Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation

    E-Print Network [OSTI]

    Militzer, Burkhard

    energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model initio simulations, giant planets, extrasolar planets 1. Introduction The semi-analytical model by Saumon planet. In 2008, two groups constructed Jupiter interior models from DFT- MD simulations (Militzer et al

  19. EXAFS study of Nd(III) uptake by amorphous calcium silicate hydrates (CSH) P. Mandaliev a,b,*, R. Dhn a

    E-Print Network [OSTI]

    Wehrli, Bernhard

    EXAFS study of Nd(III) uptake by amorphous calcium silicate hydrates (C­S­H) P. Mandaliev a,b,*, R Accepted 3 June 2009 Available online 7 June 2009 Keywords: Amorphous calcium silicate hydrate (C Binding mechanisms Molecular level a b s t r a c t Calcium silicate hydrate (C­S­H) phases control

  20. A scheme for fast exploratory simulation of azimuthal asymmetries in Drell-Yan experiments at intermediate energies. The DY_AB Monte Carlo event generator

    E-Print Network [OSTI]

    Andrea Bianconi

    2008-06-05T23:59:59.000Z

    In this note I report and discuss the physical scheme and the main approximations used by the event generator code DY\\_AB. This Monte Carlo code is aimed at preliminary simulation, during the stage of apparatus planning, of Drell-Yan events characterized by azimuthal asymmetries, in experiments with moderate center of mass energy $\\sqrt{s}$ $<<$ 100 GeV.

  1. 1/f Noise in dye-sensitized solar cells and NIR photon detectors P.V.V. Jayaweera a,b

    E-Print Network [OSTI]

    Matsik, Steven G.

    1/f Noise in dye-sensitized solar cells and NIR photon detectors P.V.V. Jayaweera a,b , P reserved. 1. Introduction Dye-sensitized solar cells (DSSCs) based on nanocrys- talline high bandgap oxide. Thus in addition to sensitization, the dye adsorbed on the nanocrystallites plays a key role

  2. Data:Ecfaa9b9-2545-4ab7-94c4-8b723e696421 | Open Energy Information

    Open Energy Info (EERE)

    Ecfaa9b9-2545-4ab7-94c4-8b723e696421 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading......

  3. Data:Bce2f4c5-a03a-4631-8a13-bf8a9d9ba7ab | Open Energy Information

    Open Energy Info (EERE)

    Bce2f4c5-a03a-4631-8a13-bf8a9d9ba7ab No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading......

  4. Magnetic state and exchange interaction in GdScGe: Ab initio study X. B. Liu, Z. Altounian, Xianghua Han, Narayan Poudyal, and J. Ping Liu

    E-Print Network [OSTI]

    Liu, J. Ping

    . INTRODUCTION Room temperature magnetic refrigeration, based on magnetocaloric effect (MCE), has attracted muchMagnetic state and exchange interaction in GdScGe: Ab initio study X. B. Liu, Z. Altounian magnetic semiconductor multilayers J. Appl. Phys. 113, 054302 (2013) What does a first-order reversal curve

  5. Ab-initio First Principle Modeling of Structural and Magnetic Phase Transformations in Co-Ni-Al Based Shape Memory Alloys 

    E-Print Network [OSTI]

    Thawabi, Hassan S

    2013-04-16T23:59:59.000Z

    be considered in conjunction to the e/a ratio if the composition profile of the Ms is to be determined. Both Monte-Carlo and Ab-initio simulations were implemented to obtain the magnetic Heisenberg’s exchange coupling parameters (J m) and model the magnetic...

  6. The El Mayah molasse basin in the Eastern Desert of Egypt A. Shalaby a,b,*, K. Stuwe a,*, H. Fritz a

    E-Print Network [OSTI]

    Fritz, Harald

    The El Mayah molasse basin in the Eastern Desert of Egypt A. Shalaby a,b,*, K. Stu¨we a,*, H. Fritz, Austria b Department of Geology, Mansoura University, Mansoura, Egypt Received 8 September 2004; received of kilometres of the East- ern Desert of Egypt. Its sedimentary record shows that deposition occurred in two

  7. Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) r-Aluminum Oxide Surface

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) r-Aluminum to hydroxylation of the aluminum terminated surface, the two water process was found to be the most exothermic, occurring within 10-2 s. I. Introduction As one of the most important ceramic materials, R-aluminum oxide

  8. Ab initio investigation of the exchange interactions in Bi$_2$Fe$_4$O$_9$: The Cairo pentagonal lattice compound

    E-Print Network [OSTI]

    Z. V. Pchelkina; S. V. Streltsov

    2013-08-05T23:59:59.000Z

    We present the \\emph{ab initio} calculation of the electronic structure and magnetic properties of Bi$_2$Fe$_4$O$_9$. This compound crystallizes in the orthorhombic crystal structure with the Fe$^{3+}$ ions forming the Cairo pentagonal lattice implying strong geometric frustration. The neutron diffraction measurements reveal nearly orthogonal magnetic configuration, which at first sight is rather unexpected since it does not minimize the total energy of the pair of magnetic ions coupled by the Heisenberg exchange interaction. Here we calculate the electronic structure and exchange integrals of Bi2Fe4O9 within the LSDA+U method. We obtain three different in-plane (J3=36 K, J4=73 K, J5=23 K) and two interplane (J1=10 K, J2=12 K) exchange parameters. The derived set of exchange integrals shows that the realistic description of Bi2Fe4O9 needs a more complicated model than the ideal Cairo pentagonal lattice with only two exchange parameters in the plane. However, if one takes into account only two largest exchange integrals, then according to the ratio x\\equiv J3/J4=0.49<\\sqrt{2} (a critical parameter for the ideal Cairo pentagonal lattice, see. Ref.~1) the ground state should be the orthogonal magnetic configuration in agreement with experiment. The microscopic origin of different exchange interactions is also discussed.

  9. Effects of constraints in general branched molecules: A quantitative ab initio study in HCO-L-Ala-NH2

    E-Print Network [OSTI]

    Pablo Echenique; J. L. Alonso; Ivan Calvo

    2006-12-04T23:59:59.000Z

    A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differences between approximations of the same potential energy, the definition of a set of Systematic and Approximately Separable and Modular Internal Coordinates (SASMIC), much convenient for the simulation of general branched molecules, and the imposition of constraints on the most rapidly oscillating degrees of freedom. All these tools are used to study the effects of constraints in the Conformational Equilibrium Distribution (CED) of the model dipeptide HCO-L-Ala-NH2. We use ab initio Quantum Mechanics calculations including electron correlation at the MP2 level to describe the system, and we measure the conformational dependence of the correcting terms to the naive CED based in the Potential Energy Surface (PES) without any simplifying assumption. These terms are related to mass-metric tensors determinants and also occur in the Fixman's compensating potential. We show that some of the corrections are non-negligible if one is interested in the whole Ramachandran space. On the other hand, if only the energetically lower region, containing the principal secondary structure elements, is assumed to be relevant, then, all correcting terms may be neglected up to peptides of considerable length. This is the first time, as far as we know, that the analysis of the conformational dependence of these correcting terms is performed in a relevant biomolecule with a realistic potential energy function.

  10. Efficient calculation of chiral three-nucleon forces up to N3LO for ab initio studies

    E-Print Network [OSTI]

    K. Hebeler; H. Krebs; E. Epelbaum; J. Golak; R. Skibinski

    2015-02-10T23:59:59.000Z

    We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon scattering processes, nuclei and nuclear matter based on higher-order chiral 3N forces. We use the new framework to calculate matrix elements of chiral three-nucleon forces at N2LO and N3LO in large basis spaces and carry out benchmark calculations for neutron matter and symmetric nuclear matter. We also study the size of the individual three-nucleon force contributions for $^3$H. For nonlocal regulators, we find that the sub-leading terms, which have been neglected in most calculations so far, provide important contributions. All matrix elements are calculated and stored in a user-friendly way, such that values of low-energy constants as well as the form of regulator functions can be chosen freely.

  11. Efficient calculation of chiral three-nucleon forces up to N3LO for ab initio studies

    E-Print Network [OSTI]

    Hebeler, K; Epelbaum, E; Golak, J; Skibinski, R

    2015-01-01T23:59:59.000Z

    We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon scattering processes, nuclei and nuclear matter based on higher-order chiral 3N forces. We use the new framework to calculate matrix elements of chiral three-nucleon forces at N2LO and N3LO in large basis spaces and carry out benchmark calculations for neutron matter and symmetric nuclear matter. We also study the size of the individual three-nucleon force contributions for $^3$H. For nonlocal regulators, we find that the sub-leading terms, which have been neglected in most calculations so far, provide important contributions. All matrix elements are calculated and stored in a user-friendly way, such that values of low-energy constants as well as the form of regulator functions can be chosen freely.

  12. Flexible nuclear screening approximation to the two-electron spin–orbit coupling based on ab initio parameterization

    SciTech Connect (OSTI)

    Chalupský, Jakub, E-mail: jakub@ims.ac.jp; Yanai, Takeshi [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)] [Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)

    2013-11-28T23:59:59.000Z

    The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.

  13. California Public Records Act ("PRA"): In compliance with the PRA, the documents pertaining to agenda items, including attachments, which are presented to the City

    E-Print Network [OSTI]

    V) transmission entitlements (all located outside the City) pursuant to Vernon's Transmission Owner Tariff Adjustment for 2014 in accordance with Vernon's Transmission Owner Tariff and providing for tariff sheet attached revised Appendix I of Vernon's TO Tariff reflecting the TRBAA of positive $13,331; and d

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

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

    Baptiste Dafflon

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

  15. Synthesis and characterization of high power LiFePO4/C nano-plate thin films Nan Zhou a,b

    E-Print Network [OSTI]

    Cao, Guozhong

    Synthesis and characterization of high power LiFePO4/C nano-plate thin films Nan Zhou a,b , Yanyi battery Solvothermal growth Nano-carbon coating a b s t r a c t Tunable LiFePO4/C thin films demonstrating.V. All rights reserved. 1. Introduction Thin film lithium ion batteries have been developed over recent

  16. DISCOVERY OF A VERY LOW MASS TRIPLE WITH LATE-M AND T DWARF COMPONENTS: LP 704-48/SDSS J0006-0852AB

    SciTech Connect (OSTI)

    Burgasser, Adam J.; Luk, Christopher; Bardalez Gagliuffi, Daniella; Nicholls, Christine P. [Center for Astrophysics and Space Science, University of California San Diego, La Jolla, CA 92093 (United States); Dhital, Saurav [Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235 (United States); Prato, L. [Lowell Observatory, Flagstaff, AZ 86001 (United States); West, Andrew A. [Department of Astronomy, Boston University, 725 Commonwealth Avenue Boston, MA 02215 (United States); Lepine, Sebastien, E-mail: aburgasser@ucsd.edu [Department of Astrophysics, Division of Physical Sciences, American Museum of Natural History, Central Park West at 79th Street, New York, NY 10024 (United States)

    2012-10-01T23:59:59.000Z

    We report the identification of the M9 dwarf SDSS J000649.16-085246.3 as a spectral binary and radial velocity (RV) variable with components straddling the hydrogen-burning mass limit. Low-resolution near-infrared spectroscopy reveals spectral features indicative of a T dwarf companion, and spectral template fitting yields component types of M8.5 {+-} 0.5 and T5 {+-} 1. High-resolution near-infrared spectroscopy with Keck/NIRSPEC reveals pronounced RV variations with a semi-amplitude of 8.2 {+-} 0.4 km s{sup -1}. From these we determine an orbital period of 147.6 {+-} 1.5 days and eccentricity of 0.10 {+-} 0.07, making SDSS J0006-0852AB the third tightest very low mass binary known. This system is also found to have a common proper motion companion, the inactive M7 dwarf LP 704-48, at a projected separation of 820 {+-} 120 AU. The lack of H{alpha} emission in both M dwarf components indicates that this system is relatively old, as confirmed by evolutionary model analysis of the tight binary. LP 704-48/SDSS J0006-0852AB is the lowest-mass confirmed triple identified to date, and one of only seven candidate and confirmed triples with total masses below 0.3 M{sub Sun} currently known. We show that current star and brown dwarf formation models cannot produce triple systems like LP 704-48/SDSS J0006-0852AB, and we rule out Kozai-Lidov perturbations and tidal circularization as a viable mechanism to shrink the inner orbit. The similarities between this system and the recently uncovered low-mass eclipsing triples NLTT 41135AB/41136 and LHS 6343ABC suggest that substellar tertiaries may be common in wide M dwarf pairs.

  17. Efficient "on-the-fly" calculation of Raman spectra from \\textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

    E-Print Network [OSTI]

    Partovi-Azar, Pouya

    2015-01-01T23:59:59.000Z

    We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to routinely calculate finite-temperature Raman spectra "on-the-fly" by means of \\textit{ab-initio} molecular dynamics simulations. To demonstrate the predictive power of this approach we investigate the effect of hydrophobic and hydrophilic solutes in water solution on the infrared and Raman spectra.

  18. Photometric study of southern SU UMa-type dwarf novae and candidates -- III: NSV 10934, MM Sco, AB Nor, CAL 86

    E-Print Network [OSTI]

    T. Kato; P. Nelson; C. Stockdale; B. Monard; T. Richards; R. Stubbings; H. Yamaoka; B. Heathcote; R. Santallo

    2003-10-01T23:59:59.000Z

    We photometrically observed four southern dwarf novae in outburst (NSV 10934, MM Sco, AB Nor and CAL 86). NSV 10934 was confirmed to be an SU UMa-type dwarf nova with a mean superhump period of 0.07478(1) d. This star also showed transient appearance of quasi-periodic oscillations (QPOs) during the final growing stage of the superhumps. Combined with the recent theoretical interpretation and with the rather unusual rapid terminal fading of normal outbursts, NSV 10934 may be a candidate intermediate polar showing SU UMa-type properties. The mean superhump periods of MM Sco and AB Nor were determined to be 0.06136(4) d and 0.08438(2) d, respectively. We suggest that AB Nor belongs to a rather rare class of long-period SU UMa-type dwarf novae with low mass-transfer rates. We also observed an outburst of the suspected SU UMa-type dwarf nova CAL 86. We identified this outburst as a normal outburst and determined the mean decline rate of 1.1 mag/d.

  19. Very-high-order harmonic generation from Ar atoms and Ar+ ions in superintense pulsed laser fields: An ab initio self-interaction-free time-dependent density-functional approach

    E-Print Network [OSTI]

    Carrera, Juan J.; Chu, Shih-I; Tong, Xiao-Min

    2005-06-21T23:59:59.000Z

    We present an ab initio nonpertubative investigation of the mechanisms responsible for the production of very-high-order harmonic generation (HHG) from Ar atoms and Ar+ ions by means of the self-interaction-free time-dependent density...

  20. Ab initio defect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study of LaMnO[subscript 3] versus SrTiO[subscript 3] and LaAlO[subscript 3

    E-Print Network [OSTI]

    Lee, Yueh-Lin

    In this paper, we perform a comparative study based on ab initio modeling for perovskite ABO[subscript 3] (001) surfaces and surface defect energetics in order to understand the influence of polarity and redox active Mn ...

  1. Ab inifio theoretical predictions of Cz8, C28H4, Cz8F4, (Ti@C&14, and M @Cs8 (M = Mg, Al, Si, S, Ca, SC, Ti, Ge, Zr, and Sn)

    E-Print Network [OSTI]

    Guo, Ting

    Institute and Departments of Chemistry and Physics, Rice University, Houston, Texas 77251-1892 (Received 2 to the conclusion that uranium is trapped inside C28 *I9 Ab initio SCF calculations predicted that the C,, cluster

  2. Mayne, P.W., Coop, M.R., Springman, S., Huang, A-B., and Zornberg, J. (2009). State-of-the-Art Paper (SOA-1): GeoMaterial Behavior and Testing. Proc. 17th Intl. Conf. Soil Mechanics & Geotechnical

    E-Print Network [OSTI]

    Mayne, Paul W.

    Mayne, P.W., Coop, M.R., Springman, S., Huang, A-B., and Zornberg, J. (2009). State-of-the-Art Paper (SOA-1): GeoMaterial Behavior and Testing. Proc. 17th Intl. Conf. Soil Mechanics & Geotechnical

  3. MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) 1. III-V compound semiconductor GaAs has two families of cleavage planes (110) and

    E-Print Network [OSTI]

    Wang, Deli

    MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) ECE230A: 1. III-V compound of GaAs crystal. 1 #12;MS Exam, Fall 2012, Solid State Electronic Devices (ECE 230A-B) ECE 230B: Assume silicon, room temperature, complete ionization. 1. For an abrupt n+-p diode in Si, the n+ doping is 1020

  4. The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water

    E-Print Network [OSTI]

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

    2014-05-20T23:59:59.000Z

    In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local vdW/dispersion interactions, via a fully self-consistent density-dependent dispersion correction, and approximate nuclear quantum effects (aNQE), via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx, vdW, and aNQE as resulting from a large-scale AIMD simulation of (H$_2$O)$_{128}$ at the PBE0+vdW level of theory, significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, $S_{\\rm OO}(Q)$, and corresponding oxygen-oxygen radial distribution function, $g_{\\rm OO}(r)$, that are now in quantitative agreement with the best available experimental data. This level of agreement between simulation and experiment as demonstrated herein originates from an increase in the relative population of water molecules in the interstitial region between the first and second coordination shells, a collective reorganization in the liquid phase which is facilitated by a weakening of the hydrogen bond strength by the use of the PBE0 hybrid XC functional, coupled with a relative stabilization of the resultant disordered liquid water configurations by the inclusion of non-local vdW/dispersion interactions.

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

    SciTech Connect (OSTI)

    Bruenn, Stephen W.; Yakunin, Konstantin N. [Department of Physics, Florida Atlantic University, 777 Glades Road, Boca Raton, FL 33431-0991 (United States); Mezzacappa, Anthony; Hix, W. Raphael; Lingerfelt, Eric J. [Physics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6354 (United States); Lentz, Eric J. [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996-1200 (United States); Messer, O. E. Bronson [National Center for Computational Sciences, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Blondin, John M. [Department of Physics, North Carolina State University, Raleigh, NC 27695-8202 (United States); Endeve, Eirik [Computer Science and Mathematics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831-6164 (United States); Marronetti, Pedro, E-mail: bruenn@fau.edu [Physics Division, National Science Foundation, Arlington, VA 22207 (United States)

    2013-04-10T23:59:59.000Z

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

  6. Fractal power spectra plotted upside-down Comment on ``Scaling of power spectrum of extinction events

    E-Print Network [OSTI]

    Kirchner, James W.

    Discussion Fractal power spectra plotted upside-down Comment on ``Scaling of power spectrum. Dimri and Pra- kash interpret their results as demonstrating a fractal pattern in the fossil record or not the underlying data are fractal. Similarly, their use of interpolated time series (in their ¢gures 1b,d, 2a,b, 3a

  7. Ab initio RNA folding

    E-Print Network [OSTI]

    Tristan Cragnolini; Philippe Derreumaux; Samuela Pasquali

    2014-12-30T23:59:59.000Z

    RNA molecules are essential cellular machines performing a wide variety of functions for which a specific three-dimensional structure is required. Over the last several years, experimental determination of RNA structures through X-ray crystallography and NMR seems to have reached a plateau in the number of structures resolved each year, but as more and more RNA sequences are being discovered, need for structure prediction tools to complement experimental data is strong. Theoretical approaches to RNA folding have been developed since the late nineties when the first algorithms for secondary structure prediction appeared. Over the last 10 years a number of prediction methods for 3D structures have been developed, first based on bioinformatics and data-mining, and more recently based on a coarse-grained physical representation of the systems. In this review we are going to present the challenges of RNA structure prediction and the main ideas behind bioinformatic approaches and physics-based approaches. We will focus on the description of the more recent physics-based phenomenological models and on how they are built to include the specificity of the interactions of RNA bases, whose role is critical in folding. Through examples from different models, we will point out the strengths of physics-based approaches, which are able not only to predict equilibrium structures, but also to investigate dynamical and thermodynamical behavior, and the open challenges to include more key interactions ruling RNA folding.

  8. A"B"

    E-Print Network [OSTI]

    Ralph Kaufmann

    Johann Lambert (1728-1777). Derives theorems with HAA, but still believes it is necessarily false. Pierre-Simon Laplace (1749-1827). Used Physics to show that

  9. abs_tamu.dvi

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del SolStrengtheningWildfires mayYuan T. Lee's CrossedMaterialsThermal properties of

  10. oganesian1_ab

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

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

  11. Ab initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes

    E-Print Network [OSTI]

    Leung, Kevin; 10.1039/B925853A

    2010-01-01T23:59:59.000Z

    The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics simulations of explicit liquid EC/graphite interfaces are conducted to study these electrochemical reactions. We show that carbon edge terminations are crucial at this stage, and that achievable experimental conditions can lead to surprisingly fast EC breakdown mechanisms, yielding decomposition products seen in experiments but not previously predicted.

  12. Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations

    E-Print Network [OSTI]

    Kessler, Jan; Spura, Thomas; Karhan, Kristof; Partovi-Azar, Pouya; Hassanali, Ali A; Kühne, Thomas D

    2015-01-01T23:59:59.000Z

    The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P. Willard and D. Chandler, J. Phys. Chem. B 114, 1954 (2010)]. In agreement with previous studies, we find that one of the OH bonds of the water molecules in the topmost layer is pointing out of the water into the vapor phase, while the orientation of the underlying layer is reversed. Therebetween, an additional water layer is detected, where the molecules are aligned parallel to the instantaneous water surface.

  13. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations

    E-Print Network [OSTI]

    Bokarev, Sergey I; Suljoti, Edlira; Kühn, Oliver; Aziz, Emad F

    2013-01-01T23:59:59.000Z

    Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the micro-jet combined with multi-reference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate unequivocally that spectral dips are due to a state-dependent electron delocalization within the manifold of d-orbitals.

  14. {ital Ab-initio} calculation of excited state absorption of Cr{sup 4+} in Y{sub 3}Al{sub 5}O{sub 12}

    SciTech Connect (OSTI)

    Ching, W.Y.; Xu, Y. [Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)] [Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States); Brickeen, B.K. [Allied Signal FM T, Kansas City, Missouri 64141 (United States)] [Allied Signal FM T, Kansas City, Missouri 64141 (United States)

    1999-06-01T23:59:59.000Z

    The Cr{sup 3+} and Cr{sup 4+} impurity states in Y{sub 3}Al{sub 5}O{sub 12} (YAG) crystal are studied by {ital ab-initio} supercell calculations using the density-functional theory. Calculations are carried out with Cr substitutions at the octahedral and tetrahedral Al sites including the effect of Ca co-doping. Optical transitions between various levels and to conduction band states are also calculated. A model for excited state absorption for Cr{sup 4+} in YAG is proposed. {copyright} {ital 1999 American Institute of Physics.}

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnualProperty EditCalifornia:PowerCER.pngRoofs andCropsc442d86 Nocda2e-3572-486a-b3aa-4129977e9ead

  16. SDSS J111010.01+011613.1: A New Planetary-Mass T Dwarf Member of the AB Doradus Moving Group

    E-Print Network [OSTI]

    Gagné, Jonathan; Faherty, Jacqueline K; Lafrenière, David; Doyon, René; Filippazzo, Joseph C; Bowsher, Emily; Nicholls, Christine P

    2015-01-01T23:59:59.000Z

    We present a new radial velocity measurement that, together with a trigonometric parallax, proper motion and signs of low gravity from the literature, confirms that SDSS J111010.01+011613.1 is a new T5.5 bona fide member of AB Doradus. Fitting $\\lambda/\\Delta\\lambda$ $\\approx$ 6000 FIRE spectroscopy in the 1.20-1.33 $\\mu$m region to BT-Settl atmosphere models yielded a radial velocity of $7.5 \\pm 3.8$ km s$^{-1}$. At such a young age (110-130 Myr), current evolution models predict a mass of $\\sim$ 10-12 $M_{\\mathrm{Jup}}$, thus placing SDSS J1110+0116 well into the planetary-mass regime. We compare the fundamental properties of SDSS J1110+0116 with a sequence of seven recently identified M8-T5 brown dwarf bona fide or high-confidence candidate members of AB Doradus. We also note that its near-infrared $J-K$ color is redder than field T5-T6 brown dwarfs, however its absolute $J$-band magnitude is similar to them. SDSS J1110+0116 is one of the few age-calibrated T dwarfs known to date, as well as one of the coo...

  17. Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation

    E-Print Network [OSTI]

    Militzer, B

    2013-01-01T23:59:59.000Z

    Using density functional molecular dynamics simulations, we determine the equation of state for hydrogen-helium mixtures spanning density-temperature conditions typical of giant planet interiors, ~0.2-9 g/cc and 1000-80000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive equation of state (EOS) table with 391 density-temperature points is constructed and the results are presented in form of two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship which makes the hottest exoplanets increase in rad...

  18. Bonding Structure of Phenylacetylene on Hydrogen-Terminated Si(111) and Si(100): Surface Photoelectron Spectroscopy Analysis and Ab Initio Calculations

    SciTech Connect (OSTI)

    M Kondo; T Mates; D Fischer; F Wudl; E Kramer

    2011-12-31T23:59:59.000Z

    Interfaces between phenylacetylene (PA) monolayers and two silicon surfaces, Si(111) and Si(100), are probed by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and the results are analyzed using ab initio molecular orbital calculations. The monolayer systems are prepared via the surface hydrosilylation reaction between PA and hydrogen-terminated silicon surfaces. The following spectral features are obtained for both of the PA-Si(111) and PA-Si(100) systems: a broad {pi}-{pi}* shakeup peak at 292 eV (XPS), a broad first ionization peak at 3.8 eV (UPS), and a low-energy C 1s {yields} {pi}* resonance peak at 284.3 eV (NEXAFS). These findings are ascribed to a styrene-like {pi}-conjugated molecular structure at the PA-Si interface by comparing the experimental data with theoretical analysis results. A conclusion is drawn that the vinyl group can keep its {pi}-conjugation character on the hydrogen-terminated Si(100) [H:Si(100)] surface composed of the dihydride (SiH{sub 2}) groups as well as on hydrogen-terminated Si(111) having the monohydride (SiH) group. The formation mechanism of the PA-Si(100) interface is investigated within cluster ab initio calculations, and the possible structure of the H:Si(100) surface is discussed based on available data.

  19. AB INITIO EQUATION OF STATE FOR HYDROGEN-HELIUM MIXTURES WITH RECALIBRATION OF THE GIANT-PLANET MASS-RADIUS RELATION

    SciTech Connect (OSTI)

    Militzer, B. [Departments of Earth and Planetary Science and of Astronomy, University of California, Berkeley, CA 94720 (United States); Hubbard, W. B. [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States)

    2013-09-10T23:59:59.000Z

    Using density functional molecular dynamics simulations, we determine the equation of state (EOS) for hydrogen-helium mixtures spanning density-temperature conditions typical of giant-planet interiors, {approx}0.2-9 g cm{sup -3} and 1000-80,000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive EOS table with 391 density-temperature points is constructed and the results are presented in the form of a two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship that makes the hottest exoplanets increase in radius by {approx}0.2 Jupiter radii at fixed entropy and for masses greater than {approx}0.5 Jupiter mass. This change is large enough to have possible implications for some discrepant ''inflated giant exoplanets''.

  20. The interactive effects of pH, surface tension, and solution density for flotation systems for separation of equivalent-density materials: separation of ABS from HIPS

    SciTech Connect (OSTI)

    Karvelas, D.E.; Jody, B.J.; Pomykala, J.A.; Daniels, E.J.

    1996-07-01T23:59:59.000Z

    This paper presents the results of research being conducted at Argonne National Laboratory, to develop a cost-effective and environmentally acceptable process for the separation of high-value plastics from discarded household appliances. The process under development has separated high-purity (greater than 99.5%) acrylonitrile-butadiene-styrene (ABS) and high-impact polystyrene (HIPS) from commingled plastics generated by appliance-shredding and metal recovery operations. Plastics of similar densities, such as ABS and HIPS are further separated by using a chemical solution. By controlling the surface tension, the density and the temperature of the chemical solution, we are able to selectively float/separate plastics that have equivalent densities. In laboratory-scale tests, this technique has proven highly effective in recovering high-purity plastics materials from discarded household appliances and other obsolete durable goods. A pilot plant is under construction to demonstrate and assess the technical and economic performance of this process. In this paper, we examine the technical and economic issues that affect the recovery and separation of plastics and provide an update on Argonne`s plastics separation research and development activities.

  1. Microsoft Word - P&RA CoP Techncial Exchange Final Agenda 2014...

    Office of Environmental Management (EM)

    Annual Technical Exchange Meeting December 11 and 12, 2014 The National Atomic Testing Museum 755 E Flamingo Road, Las Vegas, NV 89119 Theme: Best Practices in Performance and Risk...

  2. Examples of the use of PRA in the design process and to support modifications

    SciTech Connect (OSTI)

    Johnson, D.H.; Bley, D.C.; Lin, J.C. [PLG, Inc., Newport Beach, CA (United States); Schueller, J.; van Otterloo, R.W. [Keuring van Elektrotechnische Materialen NV, Arnhem (Netherlands); Ramsey, C.T.; Linn, M.A. [Oak Ridge National Lab., TN (United States)

    1993-09-07T23:59:59.000Z

    Many, if not most, of the world`s commercial nuclear power plants have been the subject of plant-specific probabilistic safety assessments (PSAs). A growing number of other nuclear facilities as well as other types of industrial installations have been the focus of plant-specific PSAs. Such studies have provided valuable information concerning the nature of the fisk of the individual facility and have been utilized to identify opportunities to manage that risk. This paper explores the risk management activities associated with three diverse facilities to demonstrate the versatility of the use of PSA to support risk related decision making. The three facilities considered are a DOE research reactor with an extensive operating history, a proposed DOE research reactor in the advanced conceptual design phase and an offshore unmanned oil and gas installation.

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

    SciTech Connect (OSTI)

    Donald Helton; Hossein Esmaili; Robert Buell

    2011-03-01T23:59:59.000Z

    The U.S. Nuclear Regulatory Commission’s 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.

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

    Office of Environmental Management (EM)

    AgencyCompany Affliation 1 George Alexander NRC 2 Alaa Aly INTERA 3 Bob Andrews INTERA 4 Cynthia Barr NRC 5 Debbie Barr DOE LM 6 Craig Benson University of Wisconsin-Madison 7...

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

    Office of Environmental Management (EM)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742 33 1112011 Strategic2 OPAM615_Cost Estimating Panel MicrosoftSeptember 15, SeptemberiOctoberMay 20,

  6. Sampling diffusive transition paths

    E-Print Network [OSTI]

    F. Miller III, Thomas

    2009-01-01T23:59:59.000Z

    Sampling di?usive transition paths Thomas F. Miller III ?the algorithm to sample the transition path ensemble for thedynamics I. INTRODUCTION Transition path sampling (TPS) is a

  7. Electric polarizabilities of Ge(CH{sub 3}){sub 4} from collision-induced light-scattering experiments and ab initio calculations

    SciTech Connect (OSTI)

    Maroulis, G.; Hohm, Uwe [Department of Chemistry, University of Patras, GR-26500 Patras (Greece); Institut fuer Physikalische und Theoretische Chemie der Technischen, Universitaet Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig (Germany)

    2007-09-15T23:59:59.000Z

    The dipole-quadrupole and dipole-octopole polarizabilities A and E of Ge(CH{sub 3}){sub 4} have been determined from collision-induced light-scattering experiments and ab initio calculations. Our experimental results are |A|/e{sup 2}a{sub 0}{sup 3}E{sub h}{sup -1}<143 and |E|/e{sup 2}a{sub 0}{sup 4}E{sub h}{sup -1}<545. Our best theoretical values are A=45.48 and E=-389.9, respectively. The calculated value for the dipole polarizability is {alpha}/e{sup 2}a{sub 0}{sup 2}E{sub h}{sup -1}=83.26, in fine accord with our static experimental estimate of 83.2. We present a detailed discussion of the level of agreement between experiment and theory.

  8. A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

    E-Print Network [OSTI]

    Bruneval, Fabien; Neaton, Jeffrey B

    2015-01-01T23:59:59.000Z

    The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical gaps and spectra of solid-state systems. Interest in photoactive hybrid organic/inorganic systems has recently increased, and so has the use of the BSE for computing neutral excitations of organic molecules. However, no systematic benchmarks of the BSE for neutral electronic excitations of organic molecules exist. Here, we study the performance of the BSE for the 28 small molecules in Thiel's widely-used time-dependent density functional theory benchmark set [M. Schreiber et al. J. Chem. Phys. 128, 134110 (2008)]. We observe that the BSE produces results that depend critically on the mean-field starting point employed in the perturbative approach. We find that this starting point dependence is mainly introduced through the quasiparticle energies obtained at the intermediate...

  9. Gravitational Wave Signatures of Ab Initio Two-Dimensional Core Collapse Supernova Explosion Models for 12-25 Solar Masses Stars

    E-Print Network [OSTI]

    Yakunin, Konstantin N; Marronetti, Pedro; Yoshida, Shin'ichirou; Bruenn, Stephen W; Hix, W Raphael; Lentz, Eric J; Messer, O E Bronson; Harris, J Austin; Endeve, Eirik; Blondin, John M; Lingerfelt, Eric J

    2015-01-01T23:59:59.000Z

    We present the gravitational waveforms computed in ab initio two-dimensional core collapse supernova models evolved with the Chimera code for progenitor masses between 12 and 25 solar masses. All models employ multi-frequency neutrino transport in the ray-by-ray approximation, state-of-the-art weak interaction physics, relativistic transport corrections such as the gravitational redshift of neutrinos, two-dimensional hydrodynamics with the commensurate relativistic corrections, Newtonian self-gravity with a general relativistic monopole correction, and the Lattimer-Swesty equation of state with 220 MeV compressibility, and begin with the most recent Woosley-Heger nonrotating progenitors in this mass range. All of our models exhibit robust explosions. Therefore, our waveforms capture all stages of supernova development: 1) a relatively short and weak prompt signal, 2) a quiescent stage, 3) a strong signal due to convection and SASI activity, 4) termination of active accretion onto the proto-neutron star, and 5...

  10. Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

    SciTech Connect (OSTI)

    Foyevtsova, Kateryna [ORNL] [ORNL; Krogel, Jaron T [ORNL] [ORNL; Kim, Jeongnim [ORNL] [ORNL; Kent, Paul R [ORNL] [ORNL; Dagotto, Elbio R [ORNL] [ORNL; Reboredo, Fernando A [ORNL] [ORNL

    2014-01-01T23:59:59.000Z

    In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground state properties of strongly correlated materials.

  11. Results and code predictions for ABCOVE (aerosol behavior code validation and evaluation) aerosol code validation: Test AB6 with two aerosol species. [LMFBR

    SciTech Connect (OSTI)

    Hilliard, R K; McCormack, J C; Muhlestein, L D

    1984-12-01T23:59:59.000Z

    A program for aerosol behavior code validation and evaluation (ABCOVE) has been developed in accordance with the LMFBR Safety Program Plan. The ABCOVE program is a cooperative effort between the USDOE, the USNRC, and their contractor organizations currently involved in aerosol code development, testing or application. The second large-scale test in the ABCOVE program, AB6, was performed in the 850-m/sup 3/ CSTF vessel with a two-species test aerosol. The test conditions simulated the release of a fission product aerosol, NaI, in the presence of a sodium spray fire. Five organizations made pretest predictions of aerosol behavior using seven computer codes. Three of the codes (QUICKM, MAEROS and CONTAIN) were discrete, multiple species codes, while four (HAA-3, HAA-4, HAARM-3 and SOFIA) were log-normal codes which assume uniform coagglomeration of different aerosol species. Detailed test results are presented and compared with the code predictions for seven key aerosol behavior parameters.

  12. Ab initio molecular dynamics simulations of ion-solid interactions in Gd2Zr2O7 and Gd2Ti2O7

    SciTech Connect (OSTI)

    Wang, X J [University of Electronic Science and Technology of China (UESTC); Xiao, Haiyan [University of Tennessee, Knoxville (UTK); Zu, X T [University of Electronic Science and Technology of China (UESTC); Zhang, Yanwen [ORNL; Weber, William J [ORNL

    2013-01-01T23:59:59.000Z

    The development of ab initio molecular dynamics (AIMD) method has made it a powerful tool in describing ion-solid interactions in materials, with identification determination of threshold displacement energies with ab initio accuracy, and prediction of new mechanism for defect generation and new defective states that are different from classical molecular dynamics (MD) simulations. In the present work, this method is employed to study the low energy recoil events in Gd2Zr2O7 and Gd2Ti2O7. The weighted average threshold displacement energies in Gd2Zr2O7 are determined to be 38.8 eV for Gd, 41.4 eV for Zr, 18.6 eV for O48f, and 15.6 eV for O8b, which are smaller than the respective values of 41.8, >53.8, 22.6 and 16.2 eV in Gd2Ti2O7. It reveals that all the ions in Gd2Zr2O7 are more easily displaced than those in Gd2Ti2O7, and anion order-disorder are more likely to be involved in the displacement events than cation disordering. The average charge transfer from the primary knock-on atom to its neighbors is estimated to be ~0.15, ~0.11-0.27 and ~0.1-0.13 |e| for Gd, Zr (or Ti), and O, respectively. Negligence of the charge transfer in the interatomic potentials may result in the larger threshold displacement energies in classical MD.

  13. The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory

    SciTech Connect (OSTI)

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Apra, Edoardo; Windus, Theresa L.; Zhan, Chang-Guo; Tratnyek, Paul G.

    2004-07-08T23:59:59.000Z

    Electronic structure methods were used to calculate the aqueous reaction energies for hydrogenolysis, dehydrochlorination, and nucleophilic substitution by OH- of 4,4¢-DDT. Thermochemical properties ¢Hf° (298.15 K), S° (298.15 K, 1 bar), ¢GS (298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for a series of DDT type structures (p-C6H4Cl)2-CH-CCl3, (p-C6H4Cl)2-CH-CCl2¥, (p-C6H4Cl)2-CHCHCl2, (p-C6H4Cl)2-CdCCl2, (p-C6H4Cl)2-CH-CCl2OH, (p-C6H4Cl)2-CH-CCl(dO), and (p-C6H4-Cl)2-CH-COOH. On the basis of these thermochemical estimates, the overall aqueous reaction energetics of hydrogenolysis, dehydrochlorination, and hydrolysis of 4,4¢-DDT were estimated. The results of this investigation showed that the dehydrochlorination and hydrolysis reactions have strongly favorable thermodynamics in the standard state, as well as under a wide range of pH conditions. For hydrogenolysis with the reductant aqueous Fe(II), the thermodynamics are strongly dependent on pH, and the stability region of the (p-C6H4Cl)2-CH-CCl2¥(aq) species is a key to controlling the reactivity in hydrogenolysis. These results illustrate the use of ab initio electronic structure methods to identify the potentially important environmental degradation reactions by calculation of the reaction energetics of a potentially large number of organic compounds with aqueous species in natural waters.

  14. Data:0ac97b38-3dd4-4ac6-94a0-1b3ab8d36bb0 | Open Energy Information

    Open Energy Info (EERE)

    dd4-4ac6-94a0-1b3ab8d36bb0 No revision has been approved for this page. It is currently under review by our subject matter experts. Jump to: navigation, search Loading... 1. Basic...

  15. C incorporation in epitaxial Ge1yCy layers grown on Ge,,001...: An ab initio study D. Gall, J. D'Arcy-Gall, and J. E. Greene

    E-Print Network [OSTI]

    Gall, Daniel

    C incorporation in epitaxial Ge1ÀyCy layers grown on Ge,,001...: An ab initio study D. Gall, J. D lattice site configurations in fully coherent Ge1 yCy layers grown on Ge 001 . Calculations using strained configuration involving only one C atom per configura- tion. The bond-centered interstitial and the Ge-C split

  16. MS17AM LEAK CHECKER The MS17AM is a manual valve version of the MS17AB. Since it is a manual unit, some care must be

    E-Print Network [OSTI]

    Massey, Thomas N.

    MS17AM LEAK CHECKER The MS17AM is a manual valve version of the MS17AB. Since it is a manual unit, some care must be exercised in the sequencing of the valves. The most important things to remember are that during normal leak testing: 1. The THROTTLE VALVE is NEVER opened unless the ROUGH VALVE has been

  17. An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical

    SciTech Connect (OSTI)

    Grimminger, Robert; Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States); Sheridan, Phillip M. [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)] [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)

    2014-04-28T23:59:59.000Z

    We have studied the B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}–X{sup ~} band system in the 450–500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}–A{sup ~} {sup 2}B{sub 1} bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

  18. A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant

    E-Print Network [OSTI]

    Kundic, T; Colley, W N; Gott, J R; Rhoads, J E; Wang, Y; Bergeron, L E; Gloria, K A; Long, D C; Malhotra, S; Wambsganss, J; Kundic, Tomislav; Turner, Edwin L.; Colley, Wesley N.; Rhoads, James E.; Wang, Yun; Bergeron, Louis E.; Gloria, Karen A.; Long, Daniel C.; Malhotra, Sangeeta; Wambsganss, Joachim

    1996-01-01T23:59:59.000Z

    Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence...

  19. A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant

    E-Print Network [OSTI]

    Tomislav Kundic; Edwin L. Turner; Wesley N. Colley; J. Richard Gott, III; James E. Rhoads; Yun Wang; Louis E. Bergeron; Karen A. Gloria; Daniel C. Long; Sangeeta Malhotra; Joachim Wambsganss

    1997-01-08T23:59:59.000Z

    Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence interval is dominated by remaining lens model uncertainties.

  20. Phase diagram of the CulnSe{sub 2}-CuGaSe{sub 2} pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation

    SciTech Connect (OSTI)

    Xue, H. T.; Tang, F. L., E-mail: tfl03@mails.tsinghua.edu.cn [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000 (China); Lu, W. J.; Li, X. K.; Zhang, Y. [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Feng, Y. D. [Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000 (China)

    2014-08-07T23:59:59.000Z

    The phase diagram of the CuInSe{sub 2}-CuGaSe{sub 2} pseudobinary system was determined using a combination of special quasirandom structure approach, ab initio density functional theory calculations, and thermodynamic modelling. It is shown that the CuIn{sub 1?x}Ga{sub x}Se{sub 2} solution phase has a tendency to phase separation at low temperature. The calculated consolute temperature is 485?K. It is found that both the binodal and spinodal curves are significantly asymmetric and on both curves there are a local maximum and a local minimum, which have not been reported in the previous studies. Our phase diagram can well explain the finding that the inhomogeneity of CuIn{sub 0.25}Ga{sub 0.75}Se{sub 2} is higher than that of CuIn{sub 0.75}Ga{sub 0.25}Se{sub 2} at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable.

  1. A newly discovered DLA and associated Ly-alpha emission in the spectra of the gravitationally lensed quasar UM 673A,B

    E-Print Network [OSTI]

    Cooke, Ryan; Steidel, Charles C; King, Lindsay J; Rudie, Gwen C; Rakic, Olivera

    2010-01-01T23:59:59.000Z

    The sightline to the brighter member of the gravitationally lensed quasar pair UM 673A,B intersects a damped Lyman-alpha system (DLA) at z = 1.62650 which, because of its low redshift, has not been recognised before. Our high quality echelle spectra of the pair, obtained with HIRES on the Keck I telescope, show a drop in neutral hydrogen column density N(H I) by a factor of at least 400 between UM 673A and B, indicating that the DLA's extent in this direction is much less than the 2.7 kpc separation between the two sightlines at z = 1.62650. By reassessing this new case together with published data on other QSO pairs, we conclude that the typical size (radius) of DLAs at these redshifts is R ~ (5 +/- 3) kpc, smaller than previously realised. Highly ionized gas associated with the DLA is more extended, as we find only small differences in the C IV absorption profiles between the two sightlines. Coincident with UM 673B, we detect a weak and narrow Ly-alpha emission line which we attribute to star formation acti...

  2. How far can a rubber molecule stretch before breaking? Ab initio study of tensile elasticity and failure in single-molecule polyisoprene

    SciTech Connect (OSTI)

    Hanson, David E [Los Alamos National Laboratory

    2008-01-01T23:59:59.000Z

    We present ab initio calculations of the internal C-C bond dissociation curve for single molecules of (cis 1,4) polyisoprene, polybutadiene, and polyethylene, all of comparable length. We define 'bond rupture' as that point on the reaction coordinate where the unrestricted Kohn-Sham, or diradical, solution falls below the restricted, or closed-shell, solution. Using this well-defined though crude approximation, we find that rupture occurs at a tensile force of 6.8 nN for poly isoprene and 7.2 nN for polybutadiene. Their respective rupture strains are 45% and 42%. Our calculations show that the energy density vs. extension is not sensitive to the length of the molecule, i.e., it is essentially independent of the number of isoprene units contained. These relatively large rupture strains have important implications for understanding the failure mechanism in rubber, and imply that purely enthalpic chain stretching must commence well before tensile failure occurs.

  3. Ab initio study of radium monofluoride, RaF, as a candidate to search for P- and T,P- violation effects

    E-Print Network [OSTI]

    A. D. Kudashov; A. N. Petrov; L. V. Skripnikov; N. S. Mosyagin; T. A. Isaev; R. Berger; A. V. Titov

    2014-09-20T23:59:59.000Z

    Relativistic ab initio calculations have been performed to assess the suitability of RaF for experimental search of P- and T,P-violating interactions. The parameters of P- and T,P-odd terms of the spin-rotational Hamiltonian have been calculated for the ${^2}\\Sigma$ electronic ground state of RaF molecule. They include the parameter $W_a$, which is critical in experimental search for nuclear anapole moment and the parameters $W_d$ and $W_{\\rm SP}$ required to obtain restrictions on the electric dipole moment of the electron and T,P-odd scalar-pseudoscalar interactions, respectively. The parameter $X$ corresponding to the "volume effect" in the T,P$-$odd interaction of the $^{223}$Ra nuclear Schiff moment with electronic shells of RaF has also been computed. Spectroscopic and hyperfine structure constants for $^{223}$RaF and $^{223}$Ra$^+$ have been computed as well, demonstrating the accuracy of the methods employed.

  4. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    E-Print Network [OSTI]

    Duguet, T; Ebran, J -P; Lesinski, T; Somà, V

    2015-01-01T23:59:59.000Z

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not strictly enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the {\\it off-diagonal} energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking {\\it and} restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  5. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    E-Print Network [OSTI]

    T. Duguet; M. Bender; J. -P. Ebran; T. Lesinski; V. Somà

    2015-02-12T23:59:59.000Z

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not strictly enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the {\\it off-diagonal} energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking {\\it and} restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  6. Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution

    SciTech Connect (OSTI)

    Yamamoto, Takeshi; Kato, Shigeki [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

    2007-06-14T23:59:59.000Z

    In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schroedinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schroedinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes in this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems.

  7. Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules

    E-Print Network [OSTI]

    Tomza, Micha?

    2014-01-01T23:59:59.000Z

    The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species poss...

  8. Velocity Curve Analysis of the Spectroscopic Binary Stars NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas by the Non-linear Least Squares

    E-Print Network [OSTI]

    Karami, K; Soltanzadeh, M M

    2008-01-01T23:59:59.000Z

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  9. Velocity Curve Analysis of the Spectroscopic Binary Stars NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas by the Non-linear Least Squares

    E-Print Network [OSTI]

    K. Karami; R. Mohebi; M. M. Soltanzadeh

    2008-08-13T23:59:59.000Z

    Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

  10. Energetics and structure in solvent: A dielectric continuum model of solvation combined with molecular mechanics, Ab Initio, and Semi-empirical molecular orbital treatments of the solute

    SciTech Connect (OSTI)

    Tawa, G.J. [Frederick Cancer Research and Development Center, MD (United States); Pratt, L.R.; Martin, R.L. [Los Alamos National Lab., NM (United States)

    1996-12-31T23:59:59.000Z

    We present a method for computing the electrostatic component of the solvation free energy, {Delta}G{sup el}, of a solute molecule in the presence of solvent modeled as a dielectric continuum. The method is based on an integral form of Poisson`s equation which is solved to obtain a distribution of induced polarization charge at the solute-solvent dielectric interface. The solution of Poisson`s equation is obtained by application of a boundary element procedure. The method is tested by comparing its predictions of {Delta}G{sup el} to exact values for several model problems. The method is then used in a variety of contexts to assess its qualitative prediction ability. It is first combined with a molecular mechanics treatment of the solute to evaluate the effects of aqueous solvent on the conformational equilibria of several small molecules of interest-these are N-methyl acetamide and alanine dipeptide. For both molecules dielectric continuum solvation predicts torsional free energies of solvation that are in accord with other more complete treatments of solvation. The method is then combined with ab initio and semi-empirical molecular orbital theory for the solute. Self consistent reaction field calculations (SCRF) are performed to evaluate the correlation is in general very good. Relative agreement with experiment is best for ions where electrostatics predominate and worst for non-polar neutral molecules were electrostatics are minor. Semi-empirical configuration interaction SCRF calculations are also performed in the presence of solvent in order to determine ground-to-excited state absorption energy shifts for formaldehyde and indole mine ground-to-excited state absorption energy shifts for formaldehyde and indole when placed in water. We find a rough correlation between transition energy shifts and the dipole moments of the initial and final states involved in the transition.

  11. Ab initio density functional theory study of non-polar (101{sup ¯}0),?(112{sup ¯}0) and semipolar (202{sup ¯}1) GaN surfaces

    SciTech Connect (OSTI)

    Mutombo, P.; Romanyuk, O., E-mail: romanyuk@fzu.cz [Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 16200 Prague (Czech Republic)

    2014-05-28T23:59:59.000Z

    The atomic structures of non-polar GaN(101{sup ¯}0),?(112{sup ¯}0) and semipolar GaN(202{sup ¯}1),?(202{sup ¯}1{sup ¯}) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1?×?1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101{sup ¯}0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112{sup ¯}0)-(1?×?1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202{sup ¯}1)-(1?×?1) surface unit cells consist of non-polar (101{sup ¯}0) and semipolar (101{sup ¯}1) nano-facets. The (101{sup ¯}1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2?×?1) surface unit cell on a GaN(202{sup ¯}1) surface. Dimers are not formed on the GaN(202{sup ¯}1{sup ¯}) surface. The stability of the surfaces with single (101{sup ¯}0) or (101{sup ¯}1) nano-facets was analyzed. A single non-polar (101{sup ¯}0)-(1?×?1) nano-facet was found stable on the GaN(202{sup ¯}1) surface, but unstable on the GaN(202{sup ¯}1{sup ¯}) surface. A single (101{sup ¯}1) nano-facet was found unstable. Semipolar GaN surfaces with (202{sup ¯}1) and (202{sup ¯}1{sup ¯}) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

  12. ECE 597AB/697AB Security Engineering Syllabus, Spring 2012

    E-Print Network [OSTI]

    Massachusetts at Amherst, University of

    implementations. Types of attack -- web exploits, card fraud, hardware hacks, electronic warfare , tampering

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

    Open Energy Info (EERE)

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

  14. Effpower AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual SiteofEvaluating A PotentialJump to: navigation, search ToolEcoware SpaEdtek Inc JumpEffpower

  15. Scholten_abs_2012.pdf

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of ScienceandMesa del Sol HomeFacebook Twitter Principal InvestigatorsSave EnergyScholarships

  16. ABS Biodiesel | Open Energy Information

    Open Energy Info (EERE)

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

  17. Seabased AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:Ezfeedflag JumpID-f < RAPID‎ |Rippey JumpAir Jump to:Scotts BluffCorporation LtdSeabased

  18. Suncore AB | Open Energy Information

    Open Energy Info (EERE)

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

  19. Microsoft Word - GLotay_abs

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIA RequestHeaviest

  20. Ab initio reaction path energetics for the CX dissociations of C{sub 6}H{sub 5}X{sup +} with X = H, F, Cl, and Br.

    SciTech Connect (OSTI)

    Klippenstein, S. J.; Chemistry

    1997-11-01T23:59:59.000Z

    The energetics of the CX dissociations of C{sub 6}H{sub 6}{sup +}, C{sub 6}H{sub 5}F{sup +}, C{sub 6}H{sub 5}Cl{sup +}, C{sub 6}H{sub 5}Br{sup +}, and C{sub 10}H{sub 8}{sup +} are investigated with various ab initio quantum chemical simulators. The primary focus is the determination of the energetics as a function of the CX bond length at the MP2 level for the C{sub 6}H{sub 5}X{sup +}dissociation paths leading to the lowest energy products [C{sub 6}H{sub 5}({sup 1}A{sub 1}) + X]. The bending force constants along this path are determined at either the HF or MP2 level. The absolute energetics of the various reactants and products are also studied at the MP2 and B3LYP levels including the dissociation of C{sub 10}H{sub 8}{sup +}. A combination of CCSD(T)/6-31G* and MP2/6-311G(2df,2p) calculations are employed in the determination of higher level estimates for the key reactants and products in the dissociation of the benzene cation. The key dissociation paths for this dissociation are also studied at a higher level (CASPT2). For the halogen-producing dissociations the energetics are investigated for each of the three separate orientations of the radical p-orbital in the halogen atom. The various results obtained illustrate the increasing strength of the long-range interactions for the progression from H to F to Cl to Br. Correspondingly, one expects the transition state to be more and more phase space theory like for this same progression. For the C---Br dissociation it seems very unlikely that short-range interactions will play any role in determining the reactive flux. In contrast, short-range repulsions are again expected to play an important role for the C---H dissociations in both C{sub 6}H{sub 6}{sup +}and C{sub 10}H{sub 8}{sup +}. The present results also indicate the dominant importance of the singlet phenyl cation channel to the dissociation dynamics.

  1. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

    SciTech Connect (OSTI)

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang, E-mail: byx@sdu.edu.cn [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)] [School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100 (China)

    2014-01-28T23:59:59.000Z

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying ?{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ?OCO angle of the core CO{sub 2}{sup ?} oscillates in the range of 127°?142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup ?} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup ?} through formation of O?H–O H–bond(s), but also on the C atom, through formation of a C?H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C?H distance in the C?H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup ?} anion in the first hydration shell is about 4?7. No dimer-core (C{sub 2}O{sub 4}{sup ?}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO{sub 2}–H{sub 2}O media.

  2. 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...

  3. Probabilit`a e Statistica (LT in Matematica) Prof. P.Dai Pra, seconda prova parziale 12/03/2004.

    E-Print Network [OSTI]

    Vargiolu, Tiziano

    X(x)dx = + 0 etx FX (x)dx = lim b+ etx 1 - e- x2 2 b 0 - t b 0 etx 1 - e- x2 2 dx = lim b+ etb - etb e- b2 2

  4. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    SciTech Connect (OSTI)

    ?mia?ek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Energy Engineering, Faculty of Ocean Engineering and Ship Technology, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); ?abuda, M.; Guthmuller, J. [Department of Theoretical Physic and Quantum Information, Faculty of Applied Physics and Mathematics, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); Hubin-Franskin, M.-J.; Delwiche, J. [Département de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège (Belgium); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université Lille1 Sciences et Technologies, F-59655 Villeneuve d' Ascq Cedex (France); Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Hoffmann, S. V.; Jones, N. C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Building 1520, DK-8000 Aarhus C (Denmark); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2014-09-14T23:59:59.000Z

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  5. Figure 1. A result from a 14-year old subject with sleep related breathing disorder. (a,b) Axial MR image frames representing that there is (a) no apneic event and (b) central apnea. A marked reduction of the airway cross-sectional area is observed in (b)

    E-Print Network [OSTI]

    Southern California, University of

    Figure 1. A result from a 14-year old subject with sleep related breathing disorder. (a,b) Axial MR information of the nasal and pharyngeal airway [1]. MRI has the potential to visualize sites of airway are 1) simultaneous recording of relevant physiological signals (e.g., heart rate, oxygen saturation

  6. DALLAS, TEXAS Localized Patterns in Homogeneous Networks of

    E-Print Network [OSTI]

    Moore, Peter K.

    ;usively Coupled Reactors Peter K. Moore, Werner Horsthemke SMU Math Report 04-002 DEPARTMENT; This research was partially supported by NSF Grant #DMS-0203154 y Department of Chemistry, SMU 1 #12; dynamics

  7. Atomistic simulation and ab initio study of the defect structure of spinel-related Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}

    SciTech Connect (OSTI)

    Widatallah, H.M., E-mail: hishammw@squ.edu.om [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman); Moore, E.A. [Department of Life, Health and Chemical Sciences, Faculty of Science, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)] [Department of Life, Health and Chemical Sciences, Faculty of Science, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Babo, A.A. [Physics Department, Faculty of Science, University of Khartoum, PO Box 123, Khartoum 11115 (Sudan)] [Physics Department, Faculty of Science, University of Khartoum, PO Box 123, Khartoum 11115 (Sudan); Al-Barwani, M.S.; Elzain, M. [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman)] [Physics Department, College of Science, Sultan Qaboos University, PO Box 36, Al-Khoudh, 123 Muscat (Oman)

    2012-12-15T23:59:59.000Z

    Graphical abstract: Unit cell of Li0{sub 5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}, showing the lowest energy structure obtained using interatomic potential and DFT ab initio calculations. Large white spheres O{sup 2?}; small light grey spheres Mg{sup 2+} (evenly substituting of Li{sup +} and Fe{sup 3+} at octahedral sites); small dark grey spheres Fe{sup 3+}; small black spheres Li{sup +}. Display Omitted Highlights: ? Defect structure of Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?x}O{sub 4} is studied with atomistic and DFT methods. ? 19 possible defect structure models with ?60 defect configurations are investigated. ? The most favourable model found is when Mg{sup 2+} ions evenly replace Li{sup +} and octahedral Fe{sup 3+}. ? This defect structure decreases the magnetisation relative to that of Li{sub 0.5}Fe{sub 2.5}O{sub 4}. ? Experimentally-deduced models, at variance with the one obtained here, are discussed. -- Abstract: The position of magnesium ions in Mg{sup 2+}-doped lithium ferrite of the composition Li{sub 0.5?0.5x}Mg{sub x}Fe{sub 2.5?0.5x}O{sub 4}, which has been a matter of uncertainty among some experimentalists, is investigated using interatomic potential and ab initio DFT calculations. Among possible 19 defect structure models, some of which have been reported experimentally to be the most favorable, the lowest energy is found for Mg{sup 2+} ions evenly replacing Li{sup +} and Fe{sup 3+} ion on octahedral sites. This gives a decrease in magnetisation for the Mg{sup 2+}-doped ferrite relative to the un-doped lithium ferrite. The results suggest that some experimental observations of increased magnetisation of spinel lithium ferrite on Mg{sup 2+}-doping could be due to substitution of Mg{sup 2+} or Li{sup +} on tetrahedral sites at the high temperatures used in preparation of the solid and/or the presence of undetected defects in the initial precursors.

  8. Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}] as model system

    SciTech Connect (OSTI)

    Ulian, Gianfranco; Valdrè, Giovanni, E-mail: giovanni.valdre@unibo.it [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna “Alma Mater Studiorum” Piazza di Porta San Donato 1, 40126 Bologna (Italy)] [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna “Alma Mater Studiorum” Piazza di Porta San Donato 1, 40126 Bologna (Italy); Tosoni, Sergio [Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona (Spain)] [Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona (Spain)

    2013-11-28T23:59:59.000Z

    The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.

  9. Time-dependent quantum wave packet study of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction on a new ab initio potential energy surface for the ground electronic state (1{sup 2}A Prime )

    SciTech Connect (OSTI)

    Hu Mei; Liu Xinguo; Tan Ruishan; Li Hongzheng [College of Physics and Electronics, Shandong Normal University, Jinan 250014 (China); Xu Wenwu [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2013-05-07T23:59:59.000Z

    A new global potential energy surface for the ground electronic state (1{sup 2}A Prime ) of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.

  10. Accurate ab initio-based adiabatic global potential energy surface for the 2{sup 2}A? state of NH{sub 2} by extrapolation to the complete basis set limit

    SciTech Connect (OSTI)

    Li, Y. Q.; Ma, F. C. [Department of Physics, Liaoning University, Shenyang 110036 (China)] [Department of Physics, Liaoning University, Shenyang 110036 (China); Sun, M. T. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)] [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2013-10-21T23:59:59.000Z

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N({sup 2}D) + H{sub 2} reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N({sup 2}D)+H{sub 2}(X{sup 1}?{sub g}{sup +})(?=0,j=0)?NH(a{sup 1}?)+H({sup 2}S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.

  11. 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)

    López, E.; Lucas, J. M.; Andrés, J. de; Albertí, M.; Aguilar, A., E-mail: a.aguilar@ub.edu [Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona (Spain); Bofill, J. M. [Departament de Química Orgànica, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona (Spain); Bassi, D. [Dipartimento di Fisica, Università degli Studi di Trento, 38123 Povo-Trento (Italy)

    2014-10-28T23:59:59.000Z

    Collisions between potassium ions and neutral i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH, all in their electronic ground state, have been studied in the 0.10–10.00 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.

  12. Research & Innovations DeLaval International AB

    E-Print Network [OSTI]

    · 1980 Automatic animal identification and concentrate feeding · 1982 The first ICAR approved milk meter-set · Launched 2002 · 15 international awards #12;9 Next step: On-line cell counter in VMS #12;10 Milk meter Milk disorders ­ Hydroxy Butyric Acid · Feed effeciency and environment - Urea #12;12 Smart farming opportunity

  13. Ab-Initio Finite Temperature Andrea Marini

    E-Print Network [OSTI]

    Marini, Andrea

    -Stresemann-Institut, Bonn #12;PRB 36, 4821 (1987) 793 K = 68 meV while the QP gap is 1200 meV Real life is at finite temperature (!) h-BN is thermally stable Wide DIRECT gap insulator C. Tarrio, PRB 40, 7852 (1989) 297 K 297 K = + + + + Independent QPs "Indirect" exciton-phonon scattering #12;Solid St. Comm. 133, 3 (2005) ; PRB 23, 1495 (1981) I

  14. FSO Hersemann/ AB D~~

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

    made in this document and to pursue cost-effective poiution prevention opportunities. Pollution prevention (source reduction and other practices that eliminate or reduce the...

  15. Microprocessors & Microcontrollers ME490A/B

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    Simpkins, Alex

    W typical ·Thermocouple Failure Alarm ·Laser Wafer Trimmed to 18C Calibration Ac curacy ·Setpoint Mode Operation ·Self-Contained Celsius Thermometer Oper ation ·High Impedance Differential Input ·Side-Brazed DIP

  16. Fraunhofer WKI B. Kasal,1ab,2

    E-Print Network [OSTI]

    3ITAM, Czech Academy of Sciences, Prague, Czech Republic 4University of Technology, Opole Poland 5,3 0,4 0 50 100 150 200 Time (s) DissipatedEnergy(kNm/rad) Energy dissipation #12;© Fraunhofer WKI #12.000 0.005 0.010 Moment(kNm) -15 -10 -5 0 5 10 15 20 E 1 2 F ( ) d #12;© Fraunhofer WKI Energy

  17. Sol Voltaics AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere IRaghuraji Agro Industries Pvt LtdShawangunk, New York:SiG26588°,Socorromercury investigations,

  18. WPD Scandinavia AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual Siteof Energy 2,AUDITCalifornia Sector:ShreniksourceVentowerVigorWK WindkraftScandinavia

  19. Interproject Service AB | Open Energy Information

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are8COaBulkTransmissionSitingProcess.pdfGetecGtelInterias Solar Energy Jump to:IES JumpUnion for

  20. Sea Power International AB | Open Energy Information

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:Ezfeedflag JumpID-f < RAPID‎ |Rippey JumpAir Jump to:Scotts Bluff County,Scurry,Sea

  1. ABS Alaskan Inc | Open Energy Information

    Open Energy Info (EERE)

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

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are being directedAnnual SiteofEvaluatingGroup |JilinLuOpenNorthOlympiaAnalysis) Jump to:PUD No 1 of DouglasPUDPUDPVPV

  3. Current Power AB | Open Energy Information

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand JumpConceptual Model, clickInformationNew|CoreCpWing County,ElectricCumingCurrent Group, LLCPower

  4. Arontis Solar Concentrator AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov You are beingZealand Jump to:Ezfeedflag JumpID-fTriWildcatAntrimArkansas County,Minnesota: Energy Resources JumpArontis

  5. Microsoft Word - Abriola_abs_2012

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your HomeOverviewCleanupShipping Form3 AH4 ARESE (ARmIAEA's

  6. Microsoft Word - Abs-Lie-Wen_Chen

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your HomeOverviewCleanupShipping Form3 AH4 ARESE (ARmIAEA's2,

  7. Microsoft Word - Abs_Talmi_2011

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your HomeOverviewCleanupShipping Form3 AH4 ARESE

  8. Microsoft Word - Choudhury_abs2

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your HomeOverviewCleanupShippingFacility

  9. QuNano AB | Open Energy Information

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere I GeothermalPotentialBiopowerSolidGenerationMethod Jump to:ThisPublicPutnam

  10. Microsoft Word - Efimov_Abs2011

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project Title:404 2.1big-dataESnet

  11. Microsoft Word - Folda_abs2011

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIA RequestHeaviest Elements

  12. Microsoft Word - Golovkov09_Abs.doc

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIA RequestHeaviestANCorrelation

  13. Microsoft Word - JRStone_Abs_2011

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIAneutron rich1 -Nuclear Matter

  14. Microsoft Word - Mazzocco_abs_11

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIAneutronMeeting May 15,

  15. Microsoft Word - NStone_Abs2011

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Project0 FOIAneutronMeeting

  16. Microsoft Word - Obertellii09_Abs.doc

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  17. Microsoft Word - Souliotis_abs_2011

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    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Revised: April 3, 2014 1 of2P.O. Box

  18. !"#$%&'() *+$%+( ,-.(/(0#(1 2-,-%+ 3%$(4 5+$%+( 6%#1714 89%$(4*+$%+($%#1714:/*0;: .5/+0:,?2@ A*"B$() '71)C&*DE E%&&"( &%0"$7E%*+ 9%E' /*+E7/E 7+) /*+&E17%+E&

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    >/+0:,?2@ A*"B$() '71)C&*DE E%&&"( &%0"$7E%*+ 9%E' /*+E7/E 7+) /*+&E17%+E& 7BB$%() E* F79CE*+G"(C'4*%) )4%."%, BNOCD I$ F%)(-8", M%$(-" HPQQRSN 3( B1(&(+E 7+ *B(+T&*"1/( B'4&%/7$ &%0"$7E%*+ &4&E(0 &"%E7#$( D*1 (D E 0*)($%+G *D 7+7E*0%/7$ &E1"/E"1(& /*0B*&() *D #*E' '71) 7+) &*DE E%&&"( /*0B*+(+E&K %+E(1/*++(/E

  19. Updated 7/06/11 Section Numbers Course Type Instructional Method Site Code/Campus

    E-Print Network [OSTI]

    Karsai, Istvan

    Courses CON, HYB, IND, PRA, THS, etc. CLN CON TWY WEB WEB WEB RD1, RD2, RD3 IND,CON,PRA CON,IND,NCM CON, IND, HYB, THS, HYB WEB WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. NCM TWY

  20. Updated on 11/30/10 PHONE EMAIL

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    Barros, Kipton PRA 7-6870 Behunin, Ryan PRA 5-2447 rbehunin Blume-Kohout, Robin DPF 6-0478 rbk Chien

  1. PRaVDA are delighted to announce that it has been selected as the winner in the Institute of Engineering and Technology (IET) Innovation Competition under the

    E-Print Network [OSTI]

    Wagner, Stephan

    of Engineering and Technology (IET) Innovation Competition under the model based engineering category. The Institution of Engineering and Technology's (IET) Innovation Awards recognise excellence across 16 categories Technology Innovation Award in 2012; and have grown to the point where they could float the company

  2. Transient thermal behaviour of a solid oxide fuel cell Moussa Chnani, Marie-Ccile Pra, Raynal Glises, Jean Marie Kauffmann and

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    and Electrochemical modelling. 1- Introduction The solid oxide fuel cell (SOFC) is a promising technologyTransient thermal behaviour of a solid oxide fuel cell Moussa Chnani, Marie-Cécile Péra, Raynal provided by HTceramix. Keywords: Solid oxide fuel cell; Transient thermal modelling; Fluidic

  3. Ab Initio Finite TemperatureAb Initio Finite Temperature ExcitonsExcitons

    E-Print Network [OSTI]

    Marini, Andrea

    in Extended Systems Vienna, 19-21 November 2008 #12;PRB 36, 4821 (1987) 793 K = 68 meV while the QP gap. Tarrio, PRB 40, 7852 (1989) 297 K 297 K 83 K 8 K #12;= Quasihole and quasielectron Review: G. Onida, O = + + + + Independent QPs "Indirect" exciton-phonon scattering #12;Solid St. Comm. 133, 3 (2005) ; PRB 23, 1495 (1981) I

  4. Capstone Senior Project Day CS & ECE 189A/B and ECE 188A/B

    E-Print Network [OSTI]

    Liebling, Michael

    and adjustment system for the maintenance of an aquaponics system. Team: Greg Swanson (leader), Ludim Castillo

  5. AB C DAB C D E F AB BF B B

    E-Print Network [OSTI]

    Preziosi, Luigi

    ADAD D A #12;F AD ADF AD AD D A #12;F AD ADF AD AD D A EBA A B" FBE A A EBAE A BA A A "F #12;F AD ADF

  6. Estimation of effective diffusion coefficients in porous catalysts

    E-Print Network [OSTI]

    Kulkarni, Shrikant Ulhas

    1991-01-01T23:59:59.000Z

    'usivities were obtained for diR'usion of toluene in zeolites LaZSM-5, FeZSM-5 and BZSM-5. The corrected difl'usivities obtained for the zeolites showed a, dependence on the concentrat1on of' adsorbed species. Uptake experiments were conducted f' or studying... diffusion of n- hexane in a type II crystalline titanate, and the intracrystalline diffusivities were found to be independent of the adsorbate concentration. sv ACKNOWLEDGEMENT I would like to acknowledge my research advisor, Dr. R. G. Anthony...

  7. Revised 11/02/10 Section Numbers Course Type Instructional Method Site Code/Campus

    E-Print Network [OSTI]

    Karsai, Istvan

    WEB WEB WEB RD1, RD2, RD3 IND,CON,PRA CON,IND,NCM CON, IND, HYB, THS, HYB WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. WEB WEB TWY WEB CON, HYB, IND, PRA, THS, etc. NCM TWY WEB 23M Hospital Site or 23M 23M 23M 23M

  8. Quantum heat engines and information

    E-Print Network [OSTI]

    Ye Yeo; Chang Chi Kwong

    2007-08-18T23:59:59.000Z

    Recently, Zhang {\\em et al.} [PRA, {\\bf 75}, 062102 (2007)] extended Kieu's interesting work on the quantum Otto engine [PRL, {\\bf 93}, 140403 (2004)] by considering as working substance a bipartite quantum system $AB$ composed of subsystems $A$ and $B$. In this paper, we express the net work done $W_{AB}$ by such an engine explicitly in terms of the macroscopic bath temperatures and information theoretic quantities associated with the microscopic quantum states of the working substance. This allows us to gain insights into the dependence of positive $W_{AB}$ on the quantum properties of the states. We illustrate with a two-qubit XY chain as the working substance. Inspired by the expression, we propose a plausible formula for the work derivable from the subsystems. We show that there is a critical entanglement beyond which it is impossible to draw positive work locally from the individual subsystems while $W_{AB}$ is positive. This could be another interesting manifestation of quantum nonlocality.

  9. ccsd00003095, Quasi-geostrophic kinematic dynamos at low

    E-Print Network [OSTI]

    the geometry and the amplitude of the geomagnetic #12;eld [8]. All numerical models [9,10] have introduced;usivity) in the simulations. The current com- puter capacities limit the computation to magnetic Prandtl compared successfully their QG results with 3D calculations [16] and experimental measurement [17]. Low

  10. Massively Parallel Computation of Sti Propagating Combustion frontsMarc Garbey and Damien Tromeur-Dervout

    E-Print Network [OSTI]

    Garbey, Marc

    In this paper we study the computation of combustion fronts using MIMD archi- tecture. Our applications in gas models of combustion fronts: rst, a classical thermo-di usive model describing the combustion of a gasMassively Parallel Computation of Sti Propagating Combustion frontsMarc Garbey and Damien Tromeur

  11. J. Plasma Physics (2000), vol. 00, part 0, pp. 1{000 Copyright c

    E-Print Network [OSTI]

    Pohl, Martin Karl Wilhelm

    )). Progress in understanding the properties of the resulting energy spectra of the accel- erated particles 1 Turbulent adiabatic shock waves and di#11;usive particle acceleration By I. LE RCHEy, M. POHL of anomalous domains where the cosmic ray particle spectral index can be negative. All of these results

  12. fur Mathematik in den Naturwissenschaften

    E-Print Network [OSTI]

    to the internal variables fcg. The most distinctive feature of this operator is, that it acts on the densities f generated by di usive instabilities are by now quite well understood. In his pioneering work (cf. 24 wavelength; or in the case of dynamic patterns, their speed of propagation. The linearized analysis, however

  13. 1. Introduction This work is concerned with convection that is constrained by a vertical magnetic eld, moti-

    E-Print Network [OSTI]

    Rucklidge, Alastair

    in an in#12;nite layer. With periodic boundary conditions, travelling waves (TW) are also possible (Ruelle of the spot. Magneto- convection is oscillatory at onset if the magnetic di#11;usivity is small with sidewalls (Z 2 , or re ecting, boundary conditions), which allows only standing wave (SW) oscillations

  14. Mass conservative BDF-discontinuous Galerkin/explicit nite volume schemes for

    E-Print Network [OSTI]

    Recanati, Catherine

    Discontinuous Galerkin method. The kinematic wave equation governing the overland ow is discretized using porous medium, kinematic wave equation, Discontinuous Galerkin method, unstructured mesh PACS: 92.40.Kf-dimensional Richards' equation with a one-dimensional kinematic or di#11;usive wave approximation for the overland ow

  15. Contract NNS07AB21C Page 5 of 1478

    E-Print Network [OSTI]

    Christian, Eric

    Vehicle Management H.12 Register of Wage Determination Under the Service Contract Act H.13 National Labor Cost and Performance Incentive Fee Plan J.4 Service Contract Act (SCA) Wage Determination

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

    SciTech Connect (OSTI)

    Hoppe, Sandra; Müller, Stefan, E-mail: stefan.mueller@tuhh.de [Institute of Advanced Ceramics, Hamburg University of Technology, 21073 Hamburg (Germany); Michl, Anja [Institute of Advanced Ceramics, Hamburg University of Technology, 21073 Hamburg (Germany); Institute of Materials Research, Materials Mechanics, Helmholtz-Zentrum Geesthacht, 21502 Geesthacht (Germany); Weissmüller, Jörg [Institute of Materials Research, Materials Mechanics, Helmholtz-Zentrum Geesthacht, 21502 Geesthacht (Germany); Institute of Materials Physics and Technology, Hamburg University of Technology, 21073 Hamburg (Germany)

    2014-08-21T23:59:59.000Z

    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.

  17. Ab-initio simulation of novel solid electrolytes

    E-Print Network [OSTI]

    Richards, William D. (William Davidson)

    2014-01-01T23:59:59.000Z

    All solid-state batteries may be a solution to some of the problems facing conventional organic electrolytes in Li and Na-ion batteries, but typically conductivities are very low. Reports of fast lithium conduction in Li ...

  18. Hydration structure of salt solutions from ab initio molecular dynamics

    SciTech Connect (OSTI)

    Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L. [Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2013-01-07T23:59:59.000Z

    The solvation structures of Na{sup +}, K{sup +}, and Cl{sup -} ions in aqueous solution have been investigated using density functional theory (DFT) based Car-Parrinello (CP) molecular dynamics (MD) simulations. CPMD trajectories were collected for systems containing three NaCl or KCl ion pairs solvated by 122 water molecules using three different but commonly employed density functionals (BLYP, HCTH, and PBE) with electron correlation treated at the level of the generalized gradient approximation (GGA). The effect of including dispersion forces was analyzed through the use of an empirical correction to the DFT-GGA scheme. Special attention was paid to the hydration characteristics, especially the structural properties of the first solvation shell of the ions, which was investigated through ion-water radial distribution functions, coordination numbers, and angular distribution functions. There are significant differences between the present results obtained from CPMD simulations and those provided by classical MD based on either the CHARMM force field or a polarizable model. Overall, the computed structural properties are in fair agreement with the available experimental results. In particular, the observed coordination numbers 5.0-5.5, 6.0-6.4, and 6.0-6.5 for Na{sup +}, K{sup +}, and Cl{sup -}, respectively, are consistent with X-ray and neutron scattering studies but differ somewhat from some of the many other recent computational studies of these important systems. Possible reasons for the differences are discussed.

  19. Aggregate Building Simulator (ABS) Methodology Development, Application, and User Manual

    SciTech Connect (OSTI)

    Dirks, James A.; Gorrissen, Willy J.

    2011-11-30T23:59:59.000Z

    As the relationship between the national building stock and various global energy issues becomes a greater concern, it has been deemed necessary to develop a system of predicting the energy consumption of large groups of buildings. Ideally this system is to take advantage of the most advanced energy simulation software available, be able to execute runs quickly, and provide concise and useful results at a level of detail that meets the users needs without inundating them with data. The resulting methodology that was developed allows the user to quickly develop and execute energy simulations of many buildings simultaneously, taking advantage of parallel processing to greatly reduce total simulation times. The result of these simulations can then be rapidly condensed and presented in a useful and intuitive manner.

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

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

    DFT calculations on molecular clusters and electrode surfaces, reactive molecular dynamics simulations allowing modeling of SEI formation, and classical molecular dynamics...

  1. Ab Initio Study of Nanostructures for Energy Storage 

    E-Print Network [OSTI]

    Cristancho Albarracin, Dahiyana

    2014-05-07T23:59:59.000Z

    synthetic muscles,62 composites,63 coatings,64 solar cells,65 lasers,66 concretes,67 potent strength fibers,68 and fire prevention.69 Recently, we studied the functionalization of carbon nanotubes with poly(ethylene glycol) for drug delivery...

  2. ab1157 cultures submitted: Topics by E-print Network

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

    Proposal Physics Websites Summary: Submitted to ISQED 2012 Page 16 Tutorial Proposal Power-Aware Testing and Test Strategies for Low: Full-day (6-hours) or Half-day (3 hours)...

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

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

    intio studies of electrolytes and electrolyteelectrode interfaces Grant D. Smith and Oleg Borodin University of Utah May 11, 2011 This presentation does not contain any...

  4. Halogens in volcanic systems A. Aiuppa a,b

    E-Print Network [OSTI]

    Long, Bernard

    , Università di Palermo, Via archirafi 36, 90123 Palermo, Italy b Istituto Nazionale di Geofisica e Geofisica e Vulcanologia, sezione di Roma, Via di Vigna Murata 605, 00143 Roma, Italy e Department of Earth

  5. ab1157 strains bearing: Topics by E-print Network

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

    anchor bolts. To this end, a new bearing system, referred to as a... Tsai, Yi-Te 2010-10-12 133 Synchronous Thermal Instability Evaluation of Medium Speed Turbocharger...

  6. Ab Initio Study of Hydration and Proton Dissociation in Ionomer...

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

    be the strongest acid, due to the substantial electron withdrawing effect of both fluorocarbon groups. The hydrophilic functional group (CH3OC6H3OCH3C6H4SO3H) of sulfonated...

  7. California's AB 1493: Trendsetting or Setting Ourselves up to Fail?

    E-Print Network [OSTI]

    2002 UCLA Law Symposium on AB 1493, Edited Panelist Commentary

    2003-01-01T23:59:59.000Z

    gases, meth- anol and landfill gas . Hydrogen fuel cellswhile something like landfill gas is wasted, it willbiomass and landfill created methanol gas-fuel cells are

  8. EUROPEAN ORGANIZATION FOR NUCLEAR RESEARCH CERN A&B DEPARTMENT

    E-Print Network [OSTI]

    McDonald, Kirk

    of a secondary particle flux production detection system. Employed detectors are polycrystalline diamond of a secondary particle flux production detection sys- tem. Employed detectors are polycrystalline diamond production detection sys- tem. Employed detectors are polycrystalline diamond detectors and electron mul

  9. California's AB 1493: Trendsetting or Setting Ourselves up to Fail?

    E-Print Network [OSTI]

    2002 UCLA Law Symposium on AB 1493, Edited Panelist Commentary

    2003-01-01T23:59:59.000Z

    look at what we call a full fuel cycle basis. [To understandanswers based on this full fuel cycle looking at near termemissions are the full fuel cycle basis, which are basically

  10. ab switched current: Topics by E-print Network

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

    interfaces with the ac grid using a pulsewidth-modulation (PWM) inverter. In 3, a variable-speed wind turbine for a Switched Reluctance Wind Generator, Based on Current...

  11. Location Aware Communication Master's project for Speechtime and Columna AB

    E-Print Network [OSTI]

    Maguire Jr., Gerald Q.

    and airbags are in current cars. These systems will provide services such as navigation aid, automatic

  12. A Generalized FAST TCP Scheme , Liansheng Tan a,b

    E-Print Network [OSTI]

    Andrew, Lachlan

    ), Department of Electrical and Electronic Engineering, The University of Melbourne, Victoria 3010, Australia in steady state, yielding buffer requirements which grow only as the nth power of the number of flows. We submitted to Elsevier Science 14 May 2008 #12;1 Introduction There is much evidence [4] that the loss

  13. Explosive Potential Analysis of AB Process-Final Report

    SciTech Connect (OSTI)

    Bullock, J.S.; Giles, G.E. jr.; Wendel, M.W.; Sulfredge, C.D.

    2001-10-12T23:59:59.000Z

    A need arose to define the hazards associated with the operation of a process. The process involved the evolution of a hydrogen gas stream from thermal decomposition of uranium hydride at approximately 400 C into the interior of a purged argon-filled glove box. Specific hazards of interest included the potential reaction severity of the evolved hydrogen with atmospheric oxygen, either downstream in the vent system or inside the box in the event of serious air inleakage. Another hazard might be the energetic reaction of inleaked air with the hot uranium and uranium hydride powder bed, possibly resulting in the dispersion of powders into an air atmosphere and the rapid combustion of the powders. This was approached as a problem in calculational simulation. Given the parameters associated with the process and the properties of the glove box system, certain scenarios were defined and the potential for flammable or detonation reactions estimated. Calculation tools included a comprehensive fluid dynamics code, a spreadsheet, a curve-fitting program, an equation solver, and a thermochemistry software package. Results are reported which suggest that the process can be operated without significant hazard to operators or significant damage to equipment, assuming that operators take account of potential upset scenarios.

  14. ab diblock copolymers: Topics by E-print Network

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

    been synthesized by using silica5 and polystyrene8 report a one-pot, facile synthesis of hollow ZnS nanospheres (50-70 nm) in aqueous solutions Qi, Limin 435 Synthesis of...

  15. Constitutive modeling of fused deposition modeling acrylonitrile butadiene styrene (ABS)

    E-Print Network [OSTI]

    Mamadapur, Monish Shivappa

    2009-05-15T23:59:59.000Z

    tests have been conducted to obtain the Young’s moduli and Poisson’s ratios. Torsion tests have been conducted to obtain the Shear moduli. Three point bending tests and combined loading tests have been conducted. Most of the experimental results...

  16. Ab Initio Study of Nanostructures for Energy Storage

    E-Print Network [OSTI]

    Cristancho Albarracin, Dahiyana

    2014-05-07T23:59:59.000Z

    : carbon nanotubes (CNTs), lithium silicon (Li_(4n)Si_(n)), and polyvinyl alcohol (PVA). The coupling of mechanical and electronic properties of carbon nanotubes are studied, we estimate a modulus of elasticity of 1.3 TPa and find that the mechanism of CNT...

  17. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates...

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

    minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including...

  18. An ab initio method for locating potential energy minima

    SciTech Connect (OSTI)

    Bock, Nicolas [Los Alamos National Laboratory; Peery, Travis [Los Alamos National Laboratory; Venneri, Giulia [Los Alamos National Laboratory; Chisolm, Eric [Los Alamos National Laboratory; Wallace, Duane [Los Alamos National Laboratory; Lizarraga, Raquel [CHILE; Holmstrom, Erik [CHILE

    2009-01-01T23:59:59.000Z

    We study the potential energy landscape underlying the motion of monatomic liquids by quenching from random initial configurations (stochastic configurations) to the nearest local minimum of the potential energy. We show that this procedure reveals the underlying potential energy surface directly. This is in contrast to the common technique of quenching from a molecular dynamics trajectory which does not allow a direct view of the underlying potential energy surface, but needs to be corrected for thermodynamic weighting factors.

  19. A special purpose computer for ab initio molecular dynamics simulations

    E-Print Network [OSTI]

    Wang, Lin-Wang

    2008-01-01T23:59:59.000Z

    19] and the all-band conjugate gradient method we developeds equation: band-by-band conjugate gradient method, residualand all-band conjugate gradient method. It can relax the

  20. BNL-65897-AB NEW DETECTABILITY IN ATMOSPHERIC PERFLUOROCARBON TRACING

    E-Print Network [OSTI]

    J. Rappolt Tracer Environmental Sciences & Technologies, Inc. San Marcos, CA 92069. Presented.S. Department of Energy under Contract No. DE-AC02-98CH10886. #12;