National Library of Energy BETA

Sample records for ab usive pra

  1. PRA and Risk Informed Analysis

    SciTech Connect (OSTI)

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

    2006-01-01

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

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

    SciTech Connect (OSTI)

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

    1985-08-01

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

  3. INCORPORATING DYNAMIC 3D SIMULATION INTO PRA

    SciTech Connect (OSTI)

    Steven R Prescott; Curtis Smith

    2011-07-01

    Through continued advancement in computational resources, development that was previously done by trial and error production is now performed through computer simulation. These virtual physical representations have the potential to provide accurate and valid modeling results and are being used in many different technical fields. Risk assessment now has the opportunity to use 3D simulation to improve analysis results and insights, especially for external event analysis. By using simulations, the modeler only has to determine the likelihood of an event without having to also predict the results of that event. The 3D simulation automatically determines not only the outcome of the event, but when those failures occur. How can we effectively incorporate 3D simulation into traditional PRA? Most PRA plant modeling is made up of components with different failure modes, probabilities, and rates. Typically, these components are grouped into various systems and then are modeled together (in different combinations) as a “system” with logic structures to form fault trees. Applicable fault trees are combined through scenarios, typically represented by event tree models. Though this method gives us failure results for a given model, it has limitations when it comes to time-based dependencies or dependencies that are coupled to physical processes which may themselves be space- or time-dependent. Since, failures from a 3D simulation are naturally time related, they should be used in that manner. In our simulation approach, traditional static models are converted into an equivalent state diagram representation with start states, probabilistic driven movements between states and terminal states. As the state model is run repeatedly, it converges to the same results as the PRA model in cases where time-related factors are not important. In cases where timing considerations are important (e.g., when events are dependent upon each other), then the simulation approach will typically provide superior results and insights. We also couple the state model with the dynamic 3D simulation analysis representing events (such as flooding) to determine which (if any) components fail. Not only does the simulation take into account any failed items from the state model, but any failures caused by the simulation are incorporated back into the state model and factored into the overall results. Using this method we incorporate accurate 3D simulation results, eliminate static-based PRA issues, and have time ordered failure information.

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

    SciTech Connect (OSTI)

    none,

    1984-02-01

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

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

    SciTech Connect (OSTI)

    Curtis Smith; Steven Prescott; Tony Koonce

    2014-04-01

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

  6. 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))

    1990-01-01

    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.

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

    SciTech Connect (OSTI)

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

    2011-07-01

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

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

    SciTech Connect (OSTI)

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

    1987-07-01

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

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

    SciTech Connect (OSTI)

    Curtis Smith

    2013-09-01

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

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

    SciTech Connect (OSTI)

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

    2013-06-01

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

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

    SciTech Connect (OSTI)

    Tom Elicson; Bentley Harwood; Jim Bouchard; Heather Lucek

    2011-03-01

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

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

    SciTech Connect (OSTI)

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

    2011-03-01

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

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

    SciTech Connect (OSTI)

    Zhegang Ma; Diego Mandelli; Curtis Smith

    2011-07-01

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

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

    SciTech Connect (OSTI)

    Uhrig, R.E.

    1988-01-01

    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.

  15. AB Space Engine

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-02

    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.

  16. AB Space Engine

    E-Print Network [OSTI]

    Bolonkin, Alexander

    2008-01-01

    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 b...

  17. 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.

    1993-12-31

    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.

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

    SciTech Connect (OSTI)

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

    1985-01-01

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

  19. Limitations imposed on fire PRA methods as the result of incomplete and uncertain fire event data.

    SciTech Connect (OSTI)

    Nowlen, Steven Patrick; Hyslop, J. S. (U.S. Nuclear Regulatory Commission, Washington, DC)

    2010-04-01

    Fire probabilistic risk assessment (PRA) methods utilize data and insights gained from actual fire events in a variety of ways. For example, fire occurrence frequencies, manual fire fighting effectiveness and timing, and the distribution of fire events by fire source and plant location are all based directly on the historical experience base. Other factors are either derived indirectly or supported qualitatively based on insights from the event data. These factors include the general nature and intensity of plant fires, insights into operator performance, and insights into fire growth and damage behaviors. This paper will discuss the potential methodology improvements that could be realized if more complete fire event reporting information were available. Areas that could benefit from more complete event reporting that will be discussed in the paper include fire event frequency analysis, analysis of fire detection and suppression system performance including incipient detection systems, analysis of manual fire fighting performance, treatment of fire growth from incipient stages to fully-involved fires, operator response to fire events, the impact of smoke on plant operations and equipment, and the impact of fire-induced cable failures on plant electrical circuits.

  20. AB Levitator and Electricity Storage

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-03-01

    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.

  1. Thermonuclear Reflect AB-Reactor

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-03-26

    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.

  2. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental Jump to:EA EIS Report UrlNM-bRenewableSMUD WindISaveScripps FlumeSeaWestSeabased AB

  3. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental Jump to:EA EIS ReportEurope GmbH JumpSloughInfraSolarSkiesSolarpraxisSolenergisAB

  4. Ab initiomultireference in-medium similarity renormalization...

    Office of Scientific and Technical Information (OSTI)

    Details In-Document Search This content will become publicly available on October 23, 2015 Title: Ab initiomultireference in-medium similarity renormalization group calculations...

  5. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Thomas D. Kühne

    2013-03-26

    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.

  6. Ab-Initio Molecular Dynamics

    E-Print Network [OSTI]

    Kühne, Thomas D

    2012-01-01

    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.

  7. Optimal Estimation of Dynamically Evolving Di usivities Kurt S. Riedel

    E-Print Network [OSTI]

    equations to account for model error [15]. Researchers attempt to model the e#11;ect of microscopic turbulence in plasmas and uids with anomalous di#11;usion coeÆcients. These e#11;ective equations for uid ow are only an approximation of the actual evolution equations, and in many cases the model error

  8. 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

  9. USING STANDARD PRA S

    Office of Scientific and Technical Information (OSTI)

    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 Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefield MunicipalTechnicalInformation4563 LLNL Small-scale Friction Sensitivity (BAM) Test .ll11Directors

  10. Collective rotation from ab initio theory

    E-Print Network [OSTI]

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

    2015-09-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. In this review, NCCI calculations of 7-9Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction.

  11. Multiscale ab initio approaches to materials physics

    E-Print Network [OSTI]

    Engeness, Torkel Dyrbaek, 1972-

    2003-01-01

    This work presents new ab initio approaches to materials physics. We first introduce the multiscale approach to determination of thermal properties and changes in free energy. With this approach one can perform thermal ...

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

    E-Print Network [OSTI]

    Wood, Robert

    . AB '35, MBA '39 Theodore B. Lee AB '54 Elliott H. Phillips AB '40, JD '43 William G. Young AB '62 Holly B. Nottebohm AB '62 Daniel A. Phillips AB '60, MBA '63 Elliott K. Shapira AB '35, PhD '41 1996 Catherine A. Connett MBA '79 Joy K. Fallon AB '78, JD '82 Joan Porter MacIver AB '75 Thomas H. Parry AB '74

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

    E-Print Network [OSTI]

    Wolfe, Patrick J.

    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

  14. 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

  15. Master's Thesis proposal TTS Marine AB 2015-10-12 Page 1 of 1 TTS Marine AB

    E-Print Network [OSTI]

    Ahrendt, Wolfgang

    Master's Thesis proposal TTS Marine AB ­ 2015-10-12 Page 1 of 1 TTS Marine AB Tel: +46 31 725 79 00 Fax: +46 31 725 78 00 info@tts-marine.se www.ttsgroup.com Master's Thesis proposal To: Applied, 2015 From: Structural Engineering department- TTS Marine AB Pages: 1 Subject: Thesis work at TTS Marine

  16. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'SHeavyAgencyTendo New EnergyWindState Grid JV JumpWKScandinavia AB Jump

  17. PV Enterprise Sweden 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX ECoop Inc Jump to:Newberg,Energy LLC Jump to:3 of Mason County Jump to:EiwaSweden AB

  18. Microsoft Word - Obertellii09_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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana Cox (803) 725-4396AbNew developments

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

    Office of Scientific and Technical Information (OSTI)

    Initio Coupled-Cluster Effective Interactions for the Shell Model: Application to Neutron-Rich Oxygen and Carbon Isotopes Citation Details In-Document Search Title: Ab Initio...

  20. BioInvent International AB - Product Pipeline Review - 2014 According...

    Open Energy Info (EERE)

    BioInvent International AB - Product Pipeline Review - 2014 According To Radiant Insights Home > Groups > Future of Condition Monitoring for Wind Turbines Marketresearchri's...

  1. Ab initio non-relativistic spin dynamics

    SciTech Connect (OSTI)

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

    2014-12-07

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

  2. Micro -Thermonuclear AB-Reactors for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-08

    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).

  3. Ab Initio Whole Genome Shotgun Assembly With Mated Short Reads

    E-Print Network [OSTI]

    Toronto, University of

    Ab Initio Whole Genome Shotgun Assembly With Mated Short Reads Paul Medvedev1 and Michael Brudno1 these technologies are already being used for rese- quencing individuals once a reference genome exists, it has not been shown if it is possible to use them for ab initio genome assembly. In this paper, we give a novel

  4. 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

    2015-06-11

    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.

  5. 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

    2015-01-01

    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.

  6. Asymptotic normalization coefficients from ab initio calculations

    E-Print Network [OSTI]

    Kenneth M. Nollett; R. B. Wiringa

    2011-04-14

    We present calculations of asymptotic normalization coefficients (ANCs) for one-nucleon removals from nuclear states of mass numbers 3 to 9. Our ANCs were computed from variational Monte Carlo solutions to the many-body Schroedinger equation with the combined Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. Instead of computing explicit overlap integrals, we applied a Green's function method that is insensitive to the difficulties of constructing and Monte Carlo sampling the long-range tails of the variational wave functions. This method also allows computation of the ANC at the physical separation energy, even when it differs from the separation energy for the Hamiltonian. We compare our results, which for most nuclei are the first ab initio calculations of ANCs, with existing experimental and theoretical results and discuss further possible applications of the technique.

  7. Stability of the binary colloidal crystals AB2 and AB13 A. B. Schofield, P. N. Pusey, and P. Radcliffe

    E-Print Network [OSTI]

    Schofield, Andrew B.

    Stability of the binary colloidal crystals AB2 and AB13 A. B. Schofield, P. N. Pusey, and P Suspensions of binary mixtures of hard-sphere poly-methylmethacrylate colloidal particles were studied at six was discovered in computer simulations 4,5 and confirmed by experiments on colloidal suspensions 6

  8. Ab Initio Derivation of Model Energy Density Functionals

    E-Print Network [OSTI]

    Dobaczewski, J

    2015-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results.

  9. Ab Initio Derivation of Model Energy Density Functionals

    E-Print Network [OSTI]

    J. Dobaczewski

    2015-07-07

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results.

  10. New AB-Thermonuclear Reactor for Aerospace

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-06-14

    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.

  11. 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

  12. Simplest AB-Thermonuclear Space Propulsion and Electric Generator

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-19

    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.

  13. Nonrelativistic molecular models under external magnetic and AB flux fields

    E-Print Network [OSTI]

    Sameer M. Ikhdair; Babatunde J. Falaye; Majid Hamzavi

    2014-12-21

    By using the wave function ansatz method, we study the energy eigenvalues and wave function for any arbitrary $m$-state in two-dimensional Schr\\"{o}dinger wave equation with various power interaction potentials in constant magnetic and Aharonov-Bohm (AB) flux fields perpendicular to the plane where the interacting particles are confined. We calculate the energy levels of some diatomic molecules in the presence and absence of external magnetic and AB flux fields using different potential models. We found that the effect of the Aharonov-Bohm field is much as it creates a wider shift for $m\

  14. MERIT Dismantling I.Efthymiopoulos CERN, AB Dept

    E-Print Network [OSTI]

    McDonald, Kirk

    MERIT Dismantling I.Efthymiopoulos ­ CERN, AB Dept Special thanks to: Michael Lazzaroni, Adrian Fabich and the CERN transport crew MERIT ­ Meeting March 26, 2008 #12;Dismantling schedule Dismantling.Efthymiopoulos - CERN 2 #12;MERIT Dismantling ­ March 18, 2008 March 26, 2008 I.Efthymiopoulos - CERN 3 #12;MERIT

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

    E-Print Network [OSTI]

    Cui, Yi

    opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains storage devices. Silicon has the highest known specific charge capacity (4200 mAh/g), which is 10 timesLithium Insertion In Silicon Nanowires: An ab Initio Study Qianfan Zhang, Wenxing Zhang, Wenhui Wan

  16. BNL-65897-AB NEW DETECTABILITY IN ATMOSPHERIC PERFLUOROCARBON TRACING

    E-Print Network [OSTI]

    BNL-65897-AB NEW DETECTABILITY IN ATMOSPHERIC PERFLUOROCARBON TRACING Russell N. Dietz, Gunnar I-source releases initially impacted the coast over a 5- to 40-mile extent; the next day, in some cases.S. Department of Energy under Contract No. DE-AC02-98CH10886. #12;

  17. 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 inventories additional parnmeters (such as sulfur content of fuels). To compile regional and global by national experts or directly estimate emissions based on activity rates from reports compiled by multi

  18. Models for Longitudinal Network Data Tom A.B. Snijders

    E-Print Network [OSTI]

    Fienberg, Stephen E.

    Models for Longitudinal Network Data Tom A.B. Snijders ICS, Department of Sociology University are made at discrete time points (two or more). Three models are considered in detail, all based, but lacks other structural effects. The actor-oriented model is based on a model of actors changing

  19. 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

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

    E-Print Network [OSTI]

    Nejdl, Wolfgang

    Ab Frühjahr 2009 startet hier der Bau von sechs Offshore- Windenergieanlagen (OWEA) vom Typ Ent- wicklung der Offshore-Wind- energie besondere Bedeutung zu. Derzeit laufen in der Aus Vorhaben durchgeführt. Acht Einleitung Ziel der Bundesregierung ist es, bis zum Jahr 2030 Offshore

  1. Contract NNS07AB21C Page 5 of 1478

    E-Print Network [OSTI]

    Christian, Eric

    System/ANSI/ISO/ASQC Q9001-2000 E.5 Quality Assurance Surveillance Plan #12;Contract NNS07AB21C Page 6, Certifications, and Other Statements of Offerors H.4 Small Business Subcontracting Plan H.5 Reserved H.6

  2. Ultrafine particles in cities Prashant Kumar a,b,

    E-Print Network [OSTI]

    Cooper, Robin L.

    Review Ultrafine particles in cities Prashant Kumar a,b, , Lidia Morawska c , Wolfram Birmili d Analysis (IIASA), Laxenburg, Austria g State Key Joint Laboratory of Environmental Simulation and Pollution 4 February 2014 Keywords: City environment Particle exposure Health impacts Particle number

  3. 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

  4. 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

  5. Ab Initio Many-Body Calculations Of Light-Ion Reactions | SciTech...

    Office of Scientific and Technical Information (OSTI)

    Conference: Ab Initio Many-Body Calculations Of Light-Ion Reactions Citation Details In-Document Search Title: Ab Initio Many-Body Calculations Of Light-Ion Reactions You are...

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

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO31.5H2O Citation Details In-Document Search Title: Ab...

  7. 30th March 2007 A.Fabich, CERN AB-ATB 1 Status of the Experiment

    E-Print Network [OSTI]

    McDonald, Kirk

    badge and electronic dosimeter obligatory For a limited time period. AB/OP is informed about the access

  8. The robustness of keystone indices in food webs Anna Fedor a,b,, Vera Vasas a,b

    E-Print Network [OSTI]

    Chittka, Lars

    The robustness of keystone indices in food webs Anna Fedor a,b,Ã, Vera Vasas a,b a E¨otv¨os Lorand Accepted 2 July 2009 Available online 8 July 2009 Keywords: Network construction Keystone species Food web are called keystone species. Network indices are increasingly used to identify them, e.g. for conservation

  9. Spin-orbit decomposition of ab initio wavefunctions

    E-Print Network [OSTI]

    Calvin W. Johnson

    2015-04-13

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum $j$, leading to $j$-$j$ coupling, phenomenological models suggested decades ago that for $0p$-shell nuclides a simpler picture can be realized via coupling of total spin $S$ and total orbital angular momentum $L$. I revisit this idea with large-basis, no-core shell model (NCSM) calculations using modern \\textit{ab initio} two-body interactions, and dissect the resulting wavefunctions into their component $L$- and $S$-components. Remarkably, there is broad agreement with calculations using the phenomenological Cohen-Kurath forces, despite a gap of nearly fifty years and six orders of magnitude in basis dimensions. I suggest $L$-$S$ may be a useful tool for analyzing \\textit{ab initio} wavefunctions of light nuclei, for example in the case of rotational bands.

  10. Ab initio calculations of light-ion fusion reactions

    SciTech Connect (OSTI)

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

    2012-10-20

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

  11. Ab initio calculations of nuclear widths via an integral relation

    E-Print Network [OSTI]

    Kenneth M. Nollett

    2012-05-31

    I describe the computation of energy widths of nuclear states using an integral over the interaction region of ab initio variational Monte Carlo wave functions, and I present calculated widths for many states. I begin by presenting relations that connect certain short-range integrals to widths. I then present predicted widths for 5 integral relation, I conclude that overlap calculations can diagnose cases in which computed widths should not be trusted.

  12. Ab initio calculations of reactions with light nuclei

    E-Print Network [OSTI]

    S. Quaglioni; G. Hupin; A. Calci; P. Navratil; R. Roth

    2015-09-30

    An {\\em ab initio} (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions among nucleons, and provide accurate predictions of crucial reaction rates for nuclear astrophysics, fusion-energy research, and other applications. In this contribution we review {\\em ab initio} calculations for nucleon and deuterium scattering on light nuclei starting from chiral two- and three-body Hamiltonians, obtained within the framework of the {\\em ab initio} no-core shell model with continuum. This is a unified approach to nuclear bound and scattering states, in which square-integrable energy eigenstates of the $A$-nucleon system are coupled to $(A-a)+a$ target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long ranges.

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

    SciTech Connect (OSTI)

    Draayer, Jerry P.

    2014-09-28

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

  14. Ab initio calculations of reactions with light nuclei

    E-Print Network [OSTI]

    Quaglioni, S; Calci, A; Navratil, P; Roth, R

    2015-01-01

    An {\\em ab initio} (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions among nucleons, and provide accurate predictions of crucial reaction rates for nuclear astrophysics, fusion-energy research, and other applications. In this contribution we review {\\em ab initio} calculations for nucleon and deuterium scattering on light nuclei starting from chiral two- and three-body Hamiltonians, obtained within the framework of the {\\em ab initio} no-core shell model with continuum. This is a unified approach to nuclear bound and scattering states, in which square-integrable energy eigenstates of the $A$-nucleon system are coupled to $(A-a)+a$ target-plus-projectile wave functions in the spirit of the resonating group method to obtain an efficient description of the many-body nuclear dynamics both at short and medium distances and at long...

  15. Electron trapping by a current vortex F. Bentosela, a;b P. Exner, c;d and V.A. Zagrebnov a;b

    E-Print Network [OSTI]

    simpler example involves a Pauli electron interacting with a flux tube modelling a vortex magnetic fieldElectron trapping by a current vortex F. Bentosela, a;b P. Exner, c;d and V.A. Zagrebnov a;b a with the magnetic field due to an electric current forming a localized rotationally symmetric vortex. We show

  16. Ab initio investigation of intermolecular interactions in solid benzene

    E-Print Network [OSTI]

    O. Bludsky; M. Rubes; P. Soldan

    2008-01-04

    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.

  17. 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

    2007-01-19

    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.

  18. 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

    2014-12-20

    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.

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIXsource HistoryScenarios Towards 2050 JumpCoos Bay OPT WaveFishers IslandShelter IslandABS

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

    Open Energy Info (EERE)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIXsource HistoryScenarios Towards 2050 JumpCoos BayOysterReliance Light ProjectRuby ABS

  1. Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates

    SciTech Connect (OSTI)

    Chaka, Anne M.; Felmy, Andrew R.

    2014-03-28

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

  2. AUTOMATIC MAPPING FROM ULTRA-LIGHT UAV IMAGERY Christoph Strecha a,b

    E-Print Network [OSTI]

    Fua, Pascal

    AUTOMATIC MAPPING FROM ULTRA-LIGHT UAV IMAGERY Christoph Strecha a,b , Olivier Küng a,b and Pascal.kueng@pix4d.com) KEY WORDS: UAV, mapping, ortho-image, DSM, Structure and Motion ABSTRACT: This paper presents an affordable, fully automated and accurate mapping solutions based on ultra-light UAV imagery

  3. New Aperture and PSF Photometry QSO 0957+561A,B

    E-Print Network [OSTI]

    Ovaldsen, Jan-Erik

    New Aperture and PSF Photometry of QSO 0957+561A,B Application to Time Delay and Microlensing Aperture and PSF Photometry of QSO 0957+561A,B", is distributed under the terms of the Public Library was initiated with the aim of developing a photometry program to reduce the CCD frames. The results were

  4. Low-voltage, low-power, low switching error, class-AB switched current

    E-Print Network [OSTI]

    Serdijn, Wouter A.

    Low-voltage, low-power, low switching error, class-AB switched current memory cell C. Sawigun and W into two components by a low-voltage class-AB current splitter and subsequently processes the individual signals by two low switching error class-A memory cells. As a conse- quence, the output current obtained

  5. 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

  6. An Occupied Subspace Optimization for Linear Scaling in LargeScale Ab Initio Electronic

    E-Print Network [OSTI]

    Raczkowski, David

    1 CONTENTS An Occupied Subspace Optimization for Linear Scaling in Large­Scale Ab Initio Electronic 2000 Physics An Occupied Subspace Optimization for Linear Scaling in Large Scale Ab Initio Electronic Structure Calculations Abstract We present an approach to electronic structure calcu­ lations that replaces

  7. 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

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

    E-Print Network [OSTI]

    Yaron, David

    Embedding parameters in ab initio theory to develop well- controlled approximations based Journal of Chemical Theory and Computation #12;1 Embedding parameters in ab initio theory to develop well-controlled on molecular similarity Journal: Journal of Chemical Theory and Computation Manuscript ID: Draft Manuscript

  9. 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

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

    DOE Patents [OSTI]

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

    2001-01-01

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

  11. SUPPLEMENTARY MATERIAL Global ab initio ground-state potential energy surface of N4

    E-Print Network [OSTI]

    Truhlar, Donald G

    . Date of final revision of this supplementary material: Feb. 7, 2014 Table of contents, supplementary energy function S-4 Figures S1-S8 S-6 Fortran conversion subroutine, internal coordinates to Cartesian coordinates S-14 N4 ab initio data set, internal coordinates S-17 N4 ab initio data set, Cartesian coordinates

  12. ASTR. 403/Phys. 402 -Syllabus Spring 2013 Instructors: Bruce Draine [BTD], Adam Burrows [AB

    E-Print Network [OSTI]

    Draine, Bruce T.

    : Gravity, Magnetic Fields, and Turbulence 6 H BTD Star Formation: Angular Momentum Problem; Magnetic Flux Problem 11 BTD Star Formation: Protostellar Classes and Star Formation Rates 13, Wednesday MID-TERM EXAM Transfer, and Convection 8 AB Scaling Relations and Polytropes 10 H AB Nuclear Masses, Fusion Reactions

  13. A nanocontainer for the storage of hydrogen , X. Gu a,b

    E-Print Network [OSTI]

    Gong, Xingao

    A nanocontainer for the storage of hydrogen X. Ye a,b , X. Gu a,b , X.G. Gong b , Tony K.M. Shing than the typical pressure of a few hundred bar currently employed for hydrogen storage. At 2.5 GPa. Introduction Storage of hydrogen is a crucial link between hydrogen production and its use as a clean fuel

  14. 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

  15. 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

    2010-01-01

    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.

  16. A Review on Ab Initio Approaches for Multielectron Dynamics

    E-Print Network [OSTI]

    Ishikawa, Kenichi L

    2015-01-01

    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...

  17. Non-stoichiometric AB5 alloys for metal hydride electrodes

    DOE Patents [OSTI]

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

    2001-01-01

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

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

    E-Print Network [OSTI]

    Santra, Biswajit; Martelli, Fausto; Car, Roberto

    2015-01-01

    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...

  19. 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 ...

  20. 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

  1. D:\\Ms_thesis\\TTS Master's thesis -Optimization.docx Page 1 of 1 TTS Marine AB

    E-Print Network [OSTI]

    Svenningsson, Josef

    D:\\Ms_thesis\\TTS Master's thesis - Optimization.docx Page 1 of 1 TTS Marine AB Tel: +46 31 725 79 Carlsson From: Hamed Shakib Date: 19 January 2015 Subject: Thesis work at TTS Marine AB Pages: 1 The portfolio of TTS Marine AB located in Gothenburg, Sweden encompasses the design and manufacture of Ro

  2. Ab Cats Alg Geom Moduli Derived Cats Triangulated Cats And Back Again Triangulated Categories in Algebraic Geometry

    E-Print Network [OSTI]

    Ghani, Neil

    Ab Cats Alg Geom Moduli Derived Cats Triangulated Cats And Back Again Triangulated Categories in Algebraic Geometry Antony Maciocia May 21, 2010 #12;Ab Cats Alg Geom Moduli Derived Cats Triangulated Cats And Back Again Outline Abelian Categories #12;Ab Cats Alg Geom Moduli Derived Cats Triangulated Cats

  3. 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

    2015-02-04

    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.

  4. Ab initio studies of niobium defects in uranium

    SciTech Connect (OSTI)

    Xiang, S; Huang, H; Hsiung, L

    2007-06-01

    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.

  5. AB Electronic Tubes and Quasi-Superconductivity at Room Temperature

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-05-02

    Author offers and researches a new idea - filling tubes by electronic gases. He shows: If the insulating envelope (cover) of the tube is charged positively, the electrons within the tube are not attracted to covering. Tube (as a whole) remains a neutral (uncharged) body. The electron gas in the tube has very low density and very high conductivity, close to superconductivity. If we take the density (pressure) of electron gas as equal to atmospheric pressure, the thickness of insulator film may be very small and the resulting tube is very light. Author shows the offered tubes can be applied to many technical fields. For example: (1) Transfer of energy over very long distance with very small electric losses. (2) Design of cheap high altitude electric lines without masts. (3) Transfer of energy from one continent to another continent through the ionosphere. (4) Transfer of a plasma beam (which can convey thrust and energy) from Earth surface to a space ship. (5) Observation of the sky by telescope without atmospheric hindrances. (6) Dirigibles (air balloons) of the highest lift force. (7) Increasing of gun range severalfold. (8) Transfer of matter. And so on. Key words: AB tubes, electronic tubes, superconductivity, transmission energy.

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

    E-Print Network [OSTI]

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

    2015-02-27

    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.

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

    E-Print Network [OSTI]

    Landon, Colin D.

    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 ...

  8. Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory Francois Lorant* and Francoise Behar

    E-Print Network [OSTI]

    Goddard III, William A.

    Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory Franc carbon-carbon scission of ethane is investigated by performing quantum mechanical calculations reported in this paper aim to validate this methodology by examining the dissociation of ethane

  9. 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

    2005-01-01

    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 ...

  10. Hydroxyl and molecular H2O diffusivity in a haploandesitic melt Huaiwei Ni a,b,

    E-Print Network [OSTI]

    Zhang, Youxue

    Hydroxyl and molecular H2O diffusivity in a haploandesitic melt Huaiwei Ni a,b, , Zhengjiu Xu c) rather than hydroxyl group (OH), water diffusivity has been experimentally determined for a variety

  11. A companion to AB Pic at the planet/brown dwarf boundary

    E-Print Network [OSTI]

    G. Chauvin; A. -M. Lagrange; B. Zuckerman; C. Dumas; D. Mouillet; I. Song; J. -L. Beuzit; P. Lowrance; M. S. Bessell

    2005-04-29

    We report deep imaging observations of the young, nearby star AB Pic, a member of the large Tucana-Horologium as sociation. We have detected a faint, red source 5.5" South of the star with JHK colors compatible with that of a young substellar L dwarf. Follow-up observations at two additional epochs confirm, with a confidence level of 4.7sigma, that the faint red object is a companion to AB Pic rather than it being a stationary background object. A low resolution K-band spectrum indicates an early-L spectral type for the companion. Finally, evolutionary model predictions based on the JHK photometry of AB Pic b indicate a mass of 13 to 14 MJup if its age is ~30Myr. Is AB Pic b a massive planet or a minimum mass brown dwarf?

  12. Atomistic and ab initio prediction and optimization of thermoelectric and photovoltaic properties

    E-Print Network [OSTI]

    Chan, Maria Kai Yee

    2009-01-01

    The accurate prediction of physical properties in the vast spaces of nanoscale structures and chemical compounds is made increasingly possible through the use of atomistic and ab initio computation. In this thesis we ...

  13. Erratum: "Ab initio computed diabatic potential energy surfaces of OHHCl" J. Chem. Phys. 122, 244325 ,,2005...

    E-Print Network [OSTI]

    Erratum: "Ab initio computed diabatic potential energy surfaces of OH­HCl" J. Chem. Phys. 122, 079902-1 Downloaded 18 Mar 2007 to 131.174.143.43. Redistribution subject to AIP license or copyright

  14. 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.174.143.43. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/about/rights_and_permissions #12;

  15. BNL-67857-AB AIRBORNE FORMALDEHYDE MEASUREMENT ON A NOAA WP-3 DURING THE 1999

    E-Print Network [OSTI]

    BNL-67857-AB AIRBORNE FORMALDEHYDE MEASUREMENT ON A NOAA WP-3 DURING THE 1999 SOS SUMMER FIELD, San Francisco, CA, Dec. 15-19, 2000. Atmospheric formaldehyde (HCHO) concentration was determined

  16. A KINE-CHEMICAL INVESTIGATION OF THE AB DOR MOVING GROUP 'STREAM'

    SciTech Connect (OSTI)

    Barenfeld, Scott A.; Bubar, Eric J.; Mamajek, Eric E. [University of Rochester, Department of Physics and Astronomy, Rochester, NY 14627-0171 (United States)] [University of Rochester, Department of Physics and Astronomy, Rochester, NY 14627-0171 (United States); Young, Patrick A. [Arizona State University, School of Earth and Space Exploration, Tempe, AZ 85287-1404 (United States)] [Arizona State University, School of Earth and Space Exploration, Tempe, AZ 85287-1404 (United States)

    2013-03-20

    The AB Dor Moving Group consists of a 'nucleus' of {approx}10 stars at d {approx_equal} 20 pc, along with dozens of purported 'stream' members distributed across the sky. We perform a chemical and kinematic analysis of a subsample of AB Dor stream stars to test whether they constitute a physical stellar group. We use the NEMO Galactic kinematic code to investigate the orbits of the stream members, and perform a chemical abundance analysis using high resolution spectra taken with the Magellan Clay 6.5 m telescope. Using a {chi}{sup 2} test with the measured abundances for 10 different elements, we find that only half of the purported AB Dor stream members could possibly constitute a statistically chemically homogeneous sample. Some stream members with three-dimensional velocities were hundreds of parsecs from the AB Dor nucleus {approx}10{sup 8} yr ago, and hence were unlikely to share a common origin. We conclude that the published lists of AB Dor moving group stream members are unlikely to represent the dispersed remnant of a single star formation episode. A subsample of the stream stars appears to be both statistically chemically homogeneous and in the vicinity of the AB Dor nucleus at birth. Their mean metallicity is [Fe/H] = 0.02 {+-} 0.02 dex, which we consider representative for the AB Dor group. Finally, we report a strong lower limit on the age of the AB Dor nucleus of >110 Myr based on the pre-main sequence contraction times for K-type members which have reached the main sequence.

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

    SciTech Connect (OSTI)

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

    2014-06-10

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

  18. 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- broad range of applications isenvisioned. significant role in the HVAC industry ina changers. First tests indicate its dustrial applications (8) could emerge . Proc oftheDOE/ORNLHeat Pump

  19. AB Blanket for Cities (for continual pleasant weather and protection from chemical, biological and radioactive weapons)

    E-Print Network [OSTI]

    Alexander Bolonkin

    2009-02-04

    In a series of previous articles (see references) the author offered to cover a city or other important large installations or subregions by a transparent thin film supported by a small additional air overpressure under the form of an AB Dome. The building of a gigantic inflatable AB Dome over an empty flat surface is not difficult. However, if we want to cover a city, garden, forest or other obstacle course we cannot easily deploy the thin film over building or trees. In this article is suggested a new method which solves this problem. The idea is to design a double film blanket filled by light gas (for example, methane, hydrogen, or helium). Sections of this AB Blanket are lighter then air and fly in atmosphere. They can be made on a flat area (serving as an assembly area) and delivered by dirigible or helicopter to station at altitude over the city. Here they connect to the already assembled AB Blanket subassemblies, cover the city in an AB Dome and protect it from bad weather, chemical, biological and radioactive fallout or particulates. After finish of dome building the light gas can be changed by air. Two projects for Manhattan (NY, USA) and Moscow (Russia) are targets for a sample computation.

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

    E-Print Network [OSTI]

    Ghosh, Debashree

    2012-01-01

    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,

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

    Broader source: Energy.gov [DOE]

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

  2. A Low Voltage, Rail-to-Rail, Class AB CMOS Amplifier With High Drive and Low Output Impedance Characteristics

    E-Print Network [OSTI]

    Rincon-Mora, Gabriel A.

    1 A Low Voltage, Rail-to-Rail, Class AB CMOS Amplifier With High Drive and Low Output Impedance describes a CMOS rail-to-rail class AB operational amplifier designed to have extremely low output impedance. The source follower ensures low output impedance, which enables it to drive relatively large load capacitors

  3. Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson

    E-Print Network [OSTI]

    Johnson, Walter R.

    Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S interaction mixing amplitude Mhf for the 6s-7s transition in atomic cesium. The ab initio result Mhf 0 lev- els F and F of 6s and 7s states in cesium can be repre- sented as AM1 M F F Mhf . The first term

  4. 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

  5. Greatwall-phosphorylated Endosulfine is Both an Inhibitor and a Substrate of PP2A-B55 Heterotrimers

    E-Print Network [OSTI]

    Byron C. Williams; Joshua J. Filter; Kristina A. Blake-Hodek; Brian E. Wadzinski; Nicholas J. Fuda; David Shalloway; Michael L. Goldberg

    2014-02-17

    During M phase, Endosulfine (Endos) family proteins are phosphorylated by Greatwall kinase (Gwl), and the resultant pEndos inhibits the phosphatase PP2A-B55, which would otherwise prematurely reverse many CDK-driven phosphorylations. We show here that PP2A-B55 is the enzyme responsible for dephosphorylating pEndos during M phase exit. The kinetic parameters for PP2A-B55's action on pEndos are orders of magnitude lower than those for CDK-phosphorylated substrates, suggesting a simple model for PP2A-B55 regulation that we call inhibition by unfair competition. As the name suggests, during M phase PP2A-B55's attention is diverted to pEndos, which binds much more avidly and is dephosphorylated more slowly than other substrates. When Gwl is inactivated during the M phase-to-interphase transition, the dynamic balance changes: pEndos dephosphorylated by PP2A-B55 cannot be replaced, so the phosphatase can refocus its attention on CDK-phosphorylated substrates. This mechanism explains simultaneously how PP2A-B55 and Gwl together regulate pEndos, and how pEndos controls PP2A-B55.

  6. 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

  7. Ab initio studies of Nanoparticle Photovoltaics: MEG, Exotic core phases & Complementary transport

    E-Print Network [OSTI]

    Ab initio studies of Nanoparticle Photovoltaics: MEG, Exotic core phases & Complementary transport. Kaxiras (Harvard) A. Gali D. Rocca M. Voros S. Wippermann I. Carbone G. Zimanyi (UC Davis) #12;Solar phonons phonons #12;Solar Energy Conversion: Relaxation by excitons 3 E DOS Keep energy of high energy

  8. Cationic fluorinated polymer binders for microbial fuel cell cathodes{ Guang Chen,ab

    E-Print Network [OSTI]

    or carbons) in the cathode is held in contact with the current collector using a polymer binder.12Cationic fluorinated polymer binders for microbial fuel cell cathodes{ Guang Chen,ab Bin Wei.1039/c2ra20705b Fluorinated quaternary ammonium-containing polymers were used as catalyst binders

  9. Coral reef evolution on rapidly subsiding margins Jody M. Webster a,b,

    E-Print Network [OSTI]

    Riding, Robert

    Coral reef evolution on rapidly subsiding margins Jody M. Webster a,b, , Juan Carlos Braga d regions have experienced rapid subsidence (2­6 m/ka) over the last 500 ka. Rapid subsidence, combined sea-level changes, subsidence rates, accretion rates, basement substrates, and paleobathymetry

  10. 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

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

    E-Print Network [OSTI]

    Goldstein, Allen

    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

  12. A=B: The Case for CAS and Research in High School Mathematics by Justin Burner

    E-Print Network [OSTI]

    Yong, Alexander

    A=B: The Case for CAS and Research in High School Mathematics by Justin Burner Having excelled. The implementation of these devices, however, has been overall lackluster. #12;Burner 2 These devices are primarily does that #12;Burner 3 actually do that?' " [Young 2009]. A basic understanding of computer languages

  13. FMCW radars for snow research Hans-Peter Marshall a,b,, Gary Koh a

    E-Print Network [OSTI]

    Marshall, Hans-Peter

    FMCW radars for snow research Hans-Peter Marshall a,b,, Gary Koh a a Cold Regions Research; accepted 16 April 2007 Abstract Frequency Modulated Continuous Wave (FMCW) radars have been used by snow measurements, as properties such as snow depth can be measured quickly and non- destructively. Recent advances

  14. Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments

    E-Print Network [OSTI]

    Militzer, Burkhard

    Ab initio simulations of dense liquid deuterium: Comparison with gas gun shock wave experiments functional calculations leading to excellent agreement with gas gun shock wave measurements, which have As a result of this discrep- ancy, considerable attention is now being paid to older gas gun shock wave

  15. Osmotically induced deformation of capsid-like icosahedral vesicles Gaelle Bealle,ab

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    Osmotically induced deformation of capsid-like icosahedral vesicles Gaelle Bealle,ab Jacques We report the osmotic deformation of micron-size catanionic vesicles with icosahedral symmetry (20 at low osmotic pressure gradients across the bilayer, or spherical for outwards gradients. Above

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

    DOE Patents [OSTI]

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

    1997-01-01

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

  17. COMMUNICATION Proteins with Class a/b Fold Have High-level

    E-Print Network [OSTI]

    Gough, Julian

    COMMUNICATION Proteins with Class a/b Fold Have High-level Participation in Fusion Events Sujun Hua association of the component proteins. Here, we took a new approach to the analysis of the structural features of the proteins involved in fusion events. An exhaustive survey of fusion events within 30 completely sequenced

  18. KN/ab 12/09 HUNTER COLLEGE OF THE CITY UNIVERSITY OF NEW YORK

    E-Print Network [OSTI]

    Qiu, Weigang

    KN/ab 12/09 HUNTER COLLEGE OF THE CITY UNIVERSITY OF NEW YORK MASTER OF SCIENCE IN NURSING PROGRAM of card) 5. BCLS Certification 6. Malpractice Insurance ($1,000,000/$3,000,000 Minimum Requirement) 7. New York State RN License and Current Registration 8. Additional Requirements of Affiliating Agencies 9

  19. 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 by . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Arthur C. Smith Chairman, Department Committee on Graduate Students #12;2 #12;Intelligent Market-Making in Artificial Financial Markets by Sanmay Das Submitted to the Department of Electrical Engineering and Computer

  20. Atmospheric plasma deposition of diamond-like carbon coatings Angela M. Ladwig a,b,

    E-Print Network [OSTI]

    Hicks, Robert F.

    include ion beam deposition, cathodic arc spray, pulsed laser ablation, argon ion sputtering, and plasmaAtmospheric plasma deposition of diamond-like carbon coatings Angela M. Ladwig a,b, , Ronald D Available online xxxx Keywords: Atmospheric pressure plasma Diamond-like carbon deposition DLC PECVD

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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 feedback between biomass (amount of plant matter) and soil water [16]. The more soil water the faster

  6. Hydrogen bonding in solid ammonia from ab initio calculations A. D. Fortes,a)

    E-Print Network [OSTI]

    Vocadlo, Lidunka

    Hydrogen bonding in solid ammonia from ab initio calculations A. D. Fortes,a) J. P. Brodholt, I. G the tendency toward symmetrization of the hydrogen bonds at high pressures and find that, unlike pure ice that ammonia IV does not contain a bifurcated hydrogen bond, as has previously been suggested. © 2003 American

  7. Ab initio study of charge transfer in low energy Si 2+ collisions with atomic hydrogen

    E-Print Network [OSTI]

    Stancil, Phillip C.

    Ab initio study of charge transfer in low energy Si 2+ collisions with atomic hydrogen N J Clarkey Si 2+ (3s 2 1 S) and excited state Si 2+ (3s3p 3 P o ) with atomic hydrogen are presented for energies less than 100 eV amu \\Gamma1 . The cross sections are calculated in a diabatic representation

  8. Ab initio study of charge transfer in B 2+ low-energy collisions with atomic hydrogen

    E-Print Network [OSTI]

    Stancil, Phillip C.

    Ab initio study of charge transfer in B 2+ low-energy collisions with atomic hydrogen A. R. Turner due to collisions of ground state B 2+ (2s 2 S) ions with atomic hydrogen are investigated using coupling are small (energy: for collision

  9. Electrical conductivity of wadsleyite at high temperatures and high pressures Lidong Dai a,b

    E-Print Network [OSTI]

    Electrical conductivity of wadsleyite at high temperatures and high pressures Lidong Dai a,b , Shun 2009 Editor: L. Stixrude Keywords: electrical conductivity wadsleyite oxygen fugacity frequency water The electrical conductivity of wadsleyite aggregates has been determined under the broad range of thermodynamic

  10. Synthesis of High-Performance Parallel Programs for a Class of Ab Initio Quantum

    E-Print Network [OSTI]

    Baumgartner, Gerald

    Synthesis of High-Performance Parallel Programs for a Class of Ab Initio Quantum Chemistry Models SIBIRYAKOV Invited Paper This paper provides an overview of a program synthesis system for a class of quantum; revised October 15, 2004. This work was supported in part by the National Science Founda- tion under

  11. NVLAP ASSESSOR BULLETIN AB-10-2010 PAGE 1 OF 1 DEPARTMENT OF COMMERCE

    E-Print Network [OSTI]

    that calibrations and measurements made by the laboratory are traceable to the International System of Units (SI ASSESSOR BULLETIN NUMBER: AB-10-2010 LAP: All SUBJECT: Assessment of Requirements for Measurement. The purpose of this bulletin is to remind assessors of issues related to assuring measurement traceability

  12. Biocontrol of plant disease: a (Gram-) positive perspective Elizabeth A.B. Emmert Y

    E-Print Network [OSTI]

    Handelsman, Jo

    to the downfall of a biocontrol agent. Knowledge of the biological environment in which the agent will be used utilizing Gram-positive biocontrol agents that have been researched in depth and provide modelsMiniReview Biocontrol of plant disease: a (Gram-) positive perspective Elizabeth A.B. Emmert Y , Jo

  13. Polymeric semiconductor/graphene hybrid field-effect transistors Jia Huang a,b,

    E-Print Network [OSTI]

    Polymeric semiconductor/graphene hybrid field-effect transistors Jia Huang a,b, , Daniel R. Hines semiconductor Graphene Thin film transistor Hybrid material a b s t r a c t Solution processed organic field semiconductors and graphene. Compared against OFETs with only pure organic semiconductors, our hybrid FETs

  14. Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics

    E-Print Network [OSTI]

    Sargent, Edward H. "Ted"

    Perovskite Quantum Dots Modeled Using ab Initio and Replica Exchange Molecular Dynamics Andrei Buin halide perovskites have recently attracted tremen- dous attention at both the experimental. Here we investigate perovskite quantum dots from theory, predicting an upper bound of the Bohr radius

  15. 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 role in any future national energy generation matrix. With a view to understanding the local wind

  16. 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

  17. On the moving boundary conditions for a hydraulic fracture Emmanuel Detournay a,b,

    E-Print Network [OSTI]

    Peirce, Anthony

    On the moving boundary conditions for a hydraulic fracture Emmanuel Detournay a,b, , Anthony Peirce 2014 Keywords: Hydraulic fractures Speed equation Ill-posedness a b s t r a c t This paper re-examines the boundary conditions at the moving front of a hydraulic fracture when the fluid front has coalesced

  18. Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects

    E-Print Network [OSTI]

    Alfè, Dario

    systems for which quantum contributions to the free energy are known exactly from analytic arguments/mol. As a contribution to these developments, we present here a practical scheme for including quantum nuclear effectsAb initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects D

  19. 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

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

    E-Print Network [OSTI]

    of oil will soon not be able to keep up with the growing demand leading to dire economic consequences.2, they are not yet an economically viable alternative to fossil fuels.7 The abundant supply and environmentalAdvancing beyond current generation dye-sensitized solar cells Thomas W. Hamann,ab Rebecca A

  1. http://arXiv.org/abs/physics/0011002 A HISTORICAL PERSPECTIVE ON CANCER *

    E-Print Network [OSTI]

    Sorkin, Rafael Dolnick

    http://arXiv.org/abs/physics/0011002 A HISTORICAL PERSPECTIVE ON CANCER * Rafael D. Sorkin@physics.syr.edu Abstract It is proposed that cancer results from the breakdown of universal con­ trol mechanisms which the damaged control mechanisms and thereby arresting the cancer. More or less by definition, a cancerous cell

  2. http://arXiv.org/abs/physics/0011002 A HISTORICAL PERSPECTIVE ON CANCER *

    E-Print Network [OSTI]

    Sorkin, Rafael Dolnick

    http://arXiv.org/abs/physics/0011002 A HISTORICAL PERSPECTIVE ON CANCER * Rafael D. Sorkin@physics.syr.edu Abstract It is proposed that cancer results from the breakdown of universal con- trol mechanisms which the damaged control mechanisms and thereby arresting the cancer. More or less by definition, a cancerous cell

  3. Satellite remote sensing of surface air quality Randall V. Martin a,b,*

    E-Print Network [OSTI]

    Martin, Randall

    Review Satellite remote sensing of surface air quality Randall V. Martin a,b,* a Department 2007 Received in revised form 26 June 2008 Accepted 2 July 2008 Keywords: Remote sensing Air quality Satellite Pollution Emissions a b s t r a c t Satellite remote sensing of air quality has evolved

  4. 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

  5. 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;

  6. Ab-initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-stabilized Zirconia

    E-Print Network [OSTI]

    Cai, Wei

    Ab-initio Kinetic Monte Carlo Model of Ionic Conduction in Bulk Yttria-stabilized Zirconia Eunseok in bulk single crystal Yttria-stabilized Zirconia. An interacting energy barrier model is developed dynamics to simulate the vacancy diffusion in Yttria-stabilized Zirconia (YSZ). They concluded

  7. 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

  8. An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers

    E-Print Network [OSTI]

    Martin, Jan M.L.

    SBG, Limburgs Universitair Centrum. Universitaire Campus, B-3590, Diepenbeek, Belgium, and Department of Chemistry, University of Antwerp (UIA), Universiteitsplein 1, B-2610 Wilrijk, Belgium Peter R. Taylor San of Physics. I. INTRODUCTION In the last few years, we have been involved in deter- mining very accurate ab

  9. Atomic and electronic structure of acetic acid on Ge(100) Do Hwan Kim a,b

    E-Print Network [OSTI]

    Kim, Sehun

    Atomic and electronic structure of acetic acid on Ge(100) Do Hwan Kim a,b , Eunkyung Hwang to investigate the atomic and electronic structure of acetic acid adsorbed on Ge(100) surface. Due to its acidity, acetic acid dissociates and the resulting electron-rich acetate group reacts with the electron

  10. From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

    E-Print Network [OSTI]

    Martin, Jan M.L.

    energies of this nonlinear hydrogen bond. We present a novel density functional, HCTH/407 , which leads to two equivalent ``hydrogen bonding contacts,'' is extremely close in energy on an overall flatFrom ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding

  11. 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

  12. Hybrid formation control of the Unmanned Aerial Vehicles Ali Karimoddini a,b

    E-Print Network [OSTI]

    Benmei, Chen

    Hybrid formation control of the Unmanned Aerial Vehicles Ali Karimoddini a,b , Hai Lin b, , Ben M December 2010 Keywords: Unmanned Aerial Vehicles (UAVs) Formation control Hybrid supervisory control Polar partitioning a b s t r a c t An essential issue in the formation control of Unmanned Aerial Vehicles (UAVs

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

    E-Print Network [OSTI]

    homes energy efficient through Title 24 Part 6 Building Energy Efficiency Standards (Standards for Energy Efficiency in Existing Buildings (AB 549 Report), the Energy Commission made a series to existing buildings, disclosure of home energy ratings at point- of-sale, expansion of whole-building

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

    E-Print Network [OSTI]

    Romero-Redondo, Carolina; Navrátil, Petr; Hupin, Guillaume

    2015-01-01

    We introduce the extension of the ab initio no-core shell model with continuum to describe three-body cluster systems. We present results for the ground state of 6He and show improvements with respect to the description obtained within the no-core shell model and the no-core shell model/resonating group methods.

  15. Mixed-mode fracture of human cortical bone Elizabeth A. Zimmermann a,b

    E-Print Network [OSTI]

    Ritchie, Robert

    Mixed-mode fracture of human cortical bone Elizabeth A. Zimmermann a,b , Maximilien E. Launey Available online 1 July 2009 Keywords: Human cortical bone Mixed-mode fracture Fracture toughness Fracture mechanisms a b s t r a c t Although the mode I (tensile opening) fracture toughness has been the focus

  16. New approaches to measuring biochar density and Catherine E. Brewer a,b,

    E-Print Network [OSTI]

    Gonnermann, Helge

    : Brewer CE, et al., New approaches to measuring biochar density and porosity, Biomass and Bioenergy (2014New approaches to measuring biochar density and porosity Catherine E. Brewer a,b, *, Victoria J Accepted 26 March 2014 Available online xxx Keywords: Biochar Skeletal density Envelope density Pore volume

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

    E-Print Network [OSTI]

    LATTICE POLYMER AUTOMATA Steen RASMUSSEN a;b and Joshua R. SMITH b;c a TSA­DO/SA MS M997 and CNLS, the Lattice Polymer Automaton [LPA]. In the LPA all interactions, including electromagnetic forces, the molecular excluded volume forces, the longer range intermolecular forces, and the polymer

  18. 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)

    2013-10-20

    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.

  19. 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

    2015-04-21

    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.

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

    E-Print Network [OSTI]

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

    2015-04-02

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

  1. 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.

    2015-03-01

    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 initiocomputation 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 observables usingmore »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

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

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

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

    2015-01-23

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

  3. Homogeneous comparison of directly detected planet candidates: GQ Lup, 2M1207, AB Pic

    E-Print Network [OSTI]

    Ralph Neuhaeuser

    2005-09-30

    We compile the observational evidence for the three recently presented planet candidates imaged directly and derive in a homogeneous way their temperatures and masses. For both AB Pic b and 2M1207 b, we derive a larger temperature range than in Chauvin et al. (2004, 2005b). AB Pic b appears to be quite similar as GQ Lup b, but older. According to the Tucson and Lyon models, all three companions could either be planets or brown dwarfs. According to the Wuchterl formation model, the masses seem to be below the D burning limit. We discuss whether the three companions can be classified as planets, and whether the three systems are gravitationally bound and long-term stable.

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

    E-Print Network [OSTI]

    V. Soma; C. Barbieri; T. Duguet

    2012-08-13

    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.

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

    E-Print Network [OSTI]

    Zheng, Yufeng

    diameter of 30 nm and 20 layers. Nickel was observed in the tips of the nanotubes and played a crucial roleCarbon monoxide-assisted growth of carbon nanotubes Y.H. Tang a,b , Y.F. Zheng a , C.S. Lee a , N was used to synthesize carbon nanotubes (CNTs) in a hot-®lament chemical vapor deposition (HFCVD) system

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

    SciTech Connect (OSTI)

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

    2011-05-05

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

  7. AN IONIZED OUTFLOW FROM AB AUR, A HERBIG AE STAR WITH A TRANSITIONAL DISK

    SciTech Connect (OSTI)

    Rodríguez, Luis F.; Zapata, Luis A.; Ortiz-León, Gisela N.; Loinard, Laurent [Centro de Radioastronomía y Astrofísica, UNAM, Apdo. Postal 3-72 (Xangari), 58089 Morelia, Michoacán (Mexico); Dzib, Sergio A. [Max Planck Institut für Radioastronomie, Auf dem Hügel 69, D-53121 Bonn (Germany); Macías, Enrique; Anglada, Guillem, E-mail: l.rodriguez@crya.unam.mx [Instituto de Astrofísica de Andalucía (CSIC), Apartado 3004, E-18080 Granada (Spain)

    2014-09-20

    AB Aur is a Herbig Ae star with a transitional disk. Transitional disks present substantial dust clearing in their inner regions, most probably because of the formation of one or more planets, although other explanations are still viable. In transitional objects, accretion is found to be about an order of magnitude smaller than in classical full disks. Since accretion is believed to be correlated with outflow activity, centimeter free-free jets are expected to be present in association with these systems, at weaker levels than in classical protoplanetary (full) systems. We present new observations of the centimeter radio emission associated with the inner regions of AB Aur and conclude that the morphology, orientation, spectral index, and lack of temporal variability of the centimeter source imply the presence of a collimated, ionized outflow. The radio luminosity of this radio jet is, however, about 20 times smaller than that expected for a classical system of similar bolometric luminosity. We conclude that centimeter continuum emission is present in association with stars with transitional disks, but at levels than are becoming detectable only with the upgraded radio arrays. On the other hand, assuming that the jet velocity is 300 km s{sup –1}, we find that the ratio of mass loss rate to accretion rate in AB Aur is ?0.1, similar to that found for less evolved systems.

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

    E-Print Network [OSTI]

    Hua Y. Geng

    2014-12-19

    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 $r_{s}=0.912$.

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

    SciTech Connect (OSTI)

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

    2006-01-01

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

  10. Power generation by packed-bed air-cathode microbial fuel cells Xiaoyuan Zhang a,b

    E-Print Network [OSTI]

    Power generation by packed-bed air-cathode microbial fuel cells Xiaoyuan Zhang a,b , Juan Shi c to P15 g significantly reduced power generation because of a reduction in oxygen transfer due

  11. 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)

    2007-01-01

    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 ...

  12. 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

  13. Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory

    E-Print Network [OSTI]

    Marsalek, Ondrej

    2015-01-01

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ab initio ring polymer contraction (AI-RPC) scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive pro...

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

    SciTech Connect (OSTI)

    Matthew Neurock; David A. Walthall

    2006-05-07

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

  15. 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)

    1993-01-01

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

  16. Real wavepacket code for ABC + D {r_arrow} AB + CD reactive scattering.

    SciTech Connect (OSTI)

    Mayneris, J.; Gonzalez, M.; Gray, S. K.; Chemical Sciences and Engineering Division; Univ. de Barcelona

    2008-09-01

    We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(v{sub I}) + D {yields} AB + CD four-atom reactions, where v{sub I} is a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum J = 0, and invokes the helicity decoupling (or centrifugal sudden) approximation for J > 0. Our new RWP code has been extensively checked by considering the benchmark H + H{sub 2}O {yields} H{sub 2} + OH abstraction reaction.

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

    E-Print Network [OSTI]

    Hawkins, Tommy Wayne

    1979-01-01

    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...

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

    SciTech Connect (OSTI)

    Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com [Materials Science Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24

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

  19. 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 presentationAbOrAtOry NG Workshop summary report ­ appeNDIX e 2 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report ­ appeNDIX e 3 #12;OctOber 2011 | ArgOnne nAtiOnAl lAbOrAtOry NG Workshop summary report

  20. 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)

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

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

    Baptiste Dafflon

    2015-04-07

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

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

    E-Print Network [OSTI]

    Matteus Tanha; Shiva Kaul; Alex Cappiello; Geoffrey J. Gordon; David J. Yaron

    2013-11-14

    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 quantum chemistry.

  3. 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

    2015-01-01

    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...

  4. GPFA-AB_Phase1RiskAnalysisTask5DataUpload

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

    Teresa E. Jordan

    2015-09-30

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

  5. Exploring intermediate (5-40AU) scales around AB Aurigae with the Palomar Fiber Nuller

    E-Print Network [OSTI]

    Kuhn, Jonas; Liewer, Kurt; Martin, Stefan; Loya, Frank; Millan-Gabet, Rafael; Serabyn, Eugene

    2015-01-01

    We report on recent Ks-band interferometric observations of the young pre-main-sequence star AB Aurigae obtained with the Palomar Fiber Nuller (PFN). Reaching a contrast of a few 10-4 inside a field of view extending from 35 to 275 mas (5-40AU at AB Aur's distance), the PFN is able to explore angular scales that are intermediate between those accessed by coronagraphic imaging and long baseline interferometry. This intermediate region is of special interest given that many young stellar objects are believed to harbor extended halos at such angular scales. Using destructive interference (nulling) between two sub-apertures of the Palomar 200 inch telescope and rotating the telescope pupil, we measured a resolved circumstellar excess at all probed azimuth angles. The astrophysical null measured over the full rotation is fairly constant, with a mean value of 1.52%, and a slight additional azimuthal modulation of +/-0.2%. The isotropic astrophysical null is indicative of circumstellar emission dominated by an azimu...

  6. 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)

    2014-10-28

    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.

  7. 486 IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS--II: EXPRESS BRIEFS, VOL. 59, NO. 8, AUGUST 2012 A Compact Rail-to-Rail Class-AB CMOS Buffer

    E-Print Network [OSTI]

    Serdijn, Wouter A.

    circuits, high speed, rail to rail, slew-rate enhancement. I. INTRODUCTION IN ORDER to drive a large A Compact Rail-to-Rail Class-AB CMOS Buffer With Slew-Rate Enhancement Chutham Sawigun, Member, IEEE Abstract--Two prior-art transconductance amplifier-based rail-to-rail class-AB analog buffers are examined

  8. 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

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

    E-Print Network [OSTI]

    Winfried Leidemann; Giuseppina Orlandini

    2012-10-15

    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. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

    SciTech Connect (OSTI)

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.; Malozovsky, Y.; Zhao, G. L.; Bagayoko, D., E-mail: diola-bagayoko@subr.edu [Department of Physics, Southern University and A and M College, Baton Rouge, Louisiana 70813 (United States)

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.

  11. Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

    SciTech Connect (OSTI)

    Xiong, L.H.; Lou, H.B.; Wang, X.D.; Debela, T.T.; Cao, Q.P.; Zhang, D.X.; Wang, S.Y.; Wang, C.Z.; Jiang, J.Z.

    2014-04-01

    The local atomic structure evolution in Al2Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt-Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al2Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of < 0,4,4,0 >, < 0,3, 6,0 > and < 0,4,4,2 > with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF2-type Al2Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al2Au alloy. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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

    SciTech Connect (OSTI)

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

    2014-09-14

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

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

    E-Print Network [OSTI]

    Faghaninia, Alireza; Lo, Cynthia S

    2015-01-01

    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...

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

    E-Print Network [OSTI]

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01

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

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

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

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

    2014-12-11

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

  16. Hydrogen-Water Mixtures in Giant Planet Interiors Studied with Ab Initio Simulations

    E-Print Network [OSTI]

    Soubiran, Francois

    2015-01-01

    We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for pressures of a few tens of GPa. These conditions are relevant for ice giant planets and for the outer envelope of the gas giants. We find that at 2000 K the mixture is in a molecular regime, while at 6000 K the dissociation of hydrogen and water is important and affects the thermodynamic properties. We study the structure of the liquid and analyze the radial distribution function. We provide estimates for the transport properties, diffusion and viscosity, based on autocorrelation functions. We obtained viscosity estimates of the order of a few tenths of mPa.s for the conditions under consideration. These results are relevant for dynamo simulations of ice giant planets.

  17. Long- and short-range correlations in the ab-initio no-core shell model

    E-Print Network [OSTI]

    Ionel Stetcu; Bruce R. Barrett; Petr Navratil; James P. Vary

    2006-01-25

    In the framework of the ab-initio no-core shell model (NCSM), we describe the longitudinal-longitudinal distribution function, part of the inclusive (e,e') longitudinal response. In the two-body cluster approximation, we compute the effective operators consistent with the unitary transformation used to obtain the effective Hamiltonian. When short-range correlations are probed, the results display independence from the model space size and length scale. Long-range correlations are more difficult to model in the NCSM and they can be described only by increasing the model space or increasing the cluster size. In order to illustrate the model space independence for short-range observables, we present results for a large set of model spaces for 4He, and in 0-4hw model spaces for 12C.

  18. 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

    2015-07-16

    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.

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

    SciTech Connect (OSTI)

    Ching, Wai-Yim

    2013-12-31

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

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

    SciTech Connect (OSTI)

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

    2014-05-14

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

  1. An ab initio variationally computed room-temperature line list for SO3

    E-Print Network [OSTI]

    Underwood, Daniel S; Yurchenko, Sergei N

    2013-01-01

    {\\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction for the equilibrium S--O distance, to compute pure rotational and rotation-vibraton spectra of \\sothree\\ using the variational nuclear motion program TROVE. The calculations considered transitions in the region 0--4000 \\cm\\ with rotational states up to J=85. The resulting line list of 349~348~513 transitions is appropriate for modelling room temperature SO3 spectra. Good agreement is found with the observed infrared absorption spectra and the calculations are used to place the measured relative intensities on an absolute scale. A list of 10~878 experimental transitions is provided in a form suitable for inclusion in standard atmospheric and planetary spectroscopic databases.

  2. GPFA-AB_Phase1GeologicReservoirsContentModel10_26_2015.xls

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

    Teresa E. Jordan

    2015-09-30

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

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

    SciTech Connect (OSTI)

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

    2008-08-01

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

  4. Enhanced Fire Events Database to Support Fire PRA

    SciTech Connect (OSTI)

    Patrick Baranowsky; Ken Canavan; Shawn St. Germain

    2010-06-01

    Abstract: This paper provides a description of the updated and enhanced Fire Events Data Base (FEDB) developed by the Electric Power Research Institute (EPRI) in cooperation with the U.S. Nuclear Regulatory Commission (NRC). The FEDB is the principal source of fire incident operational data for use in fire PRAs. It provides a comprehensive and consolidated source of fire incident information for nuclear power plants operating in the U.S. The database classification scheme identifies important attributes of fire incidents to characterize their nature, causal factors, and severity consistent with available data. The database provides sufficient detail to delineate important plant specific attributes of the incidents to the extent practical. A significant enhancement to the updated FEDB is the reorganization and refinement of the database structure and data fields and fire characterization details added to more rigorously capture the nature and magnitude of the fire and damage to the ignition source and nearby equipment and structures

  5. Shear wall ultimate drift limits for PRA applications

    SciTech Connect (OSTI)

    Duffey, T.A. [New Mexico Highlands Univ., Las Vegas, NM (United States); Farrar, C.R.; Goldman, A. [Los Alamos National Lab., NM (United States)

    1995-03-01

    Drift limits for reinforced concrete shear walls are investigated by reviewing the technical literature for appropriate experimental data. Based on the geometry of actual nuclear power plant structures (exclusive of containments) and concerns regarding their response during seismic loading, data are obtained from pertinent references where the wall aspect ratio is less than or equal to approximately 1, and for which the loading is cyclic. Lateral deflections at ultimate load, and at points in the softening region beyond ultimate, are obtained and converted to drift information. The statistical nature of the data is also investigated. These data are shown to be lognormally distributed, and an analysis of variance is performed. The use of these statistics to estimate Probability of Failure for a shear wall structure is illustrated.

  6. 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

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

    SciTech Connect (OSTI)

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

    2015-06-15

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

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

    E-Print Network [OSTI]

    Angelo Signoracci; Thomas Duguet; Gaute Hagen; Gustav Jansen

    2014-12-08

    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.

  9. 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

  10. User Interface Evaluation : is it Still Usable? Christelle Farenc a , Philippe Palanque a,b , Jean Vanderdonckt c

    E-Print Network [OSTI]

    Farenc, Christelle

    AND EVALUATION WITH ERGONOMIC RULES 3. Such a UI evaluation is performed not only in order to evaluate the UIUser Interface Evaluation : is it Still Usable? Christelle Farenc a , Philippe Palanque a,b , Jean ergonomics, visual design) have brought substantive results to im­ prove the user friendliness of user

  11. An ab initio quasi-classical direct dynamics investigation of the product energy distributionsF + C

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    An ab initio quasi-classical direct dynamics investigation of the product energy distributionsF + C at the UHF/6È31G* level of theory, was used to investigate product energy distributions of the collisionF ] C 2 H 4 ] C 2 H 3 F ] H reaction. The shifting and broadening of the product translational energy

  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. Ankle fixation need not increase the energetic cost of human walking Matthew T. Vanderpool a,b

    E-Print Network [OSTI]

    ,b , Steven H. Collins b , Arthur D. Kuo a,b,* a Department of Biomedical Engineering, University of Michigan, it is perhaps curious that ankle fixation causes energy expenditure to increase by as little as 10%. The intact and active work. This effort may be energetically costly despite resulting in relatively little network over

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

    E-Print Network [OSTI]

    Rockne, Karl J.

    hydrocarbons (PAHs) and carbon monoxide. In many areas, soots comprise a signi®cant fraction (up to 97Pore structure of soot deposits from several combustion sources Karl J. Rockne a,b,*, Gary L Received 13 October 1999; accepted 25 January 2000 Abstract Soot was harvested from ®ve combustion sources

  15. Modeling mesoscale eddies V.M. Canuto a,b,*, M.S. Dubovikov a,c

    E-Print Network [OSTI]

    Modeling mesoscale eddies V.M. Canuto a,b,*, M.S. Dubovikov a,c a Goddard Institute for Spaces November 2003 Available online 6 December 2003 Abstract Mesoscale eddies are not resolved in coarse, no generally accepted model exists for the former; in the latter case, mesoscales are modeled with a bolus

  16. Recent aeolian dune change on Mars M.C. Bourke a,b,, K.S. Edgett c

    E-Print Network [OSTI]

    Bourke, Mary C.

    Recent aeolian dune change on Mars M.C. Bourke a,b,, K.S. Edgett c , B.A. Cantor c a Planetary 2007 Abstract Previous comparisons of Martian aeolian dunes in satellite images have not detected any change in dune form or position. Here, we show dome dunes in the north polar region that shrank

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

    SciTech Connect (OSTI)

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

    2007-03-01

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

  18. 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

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

    E-Print Network [OSTI]

    Drabold, David

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

  20. 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

  1. 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

  2. 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

  3. 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

  4. 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 compounds. Testing previously known lithium-containing compounds for battery properties can lead

  5. Noise modeling concepts in nonlinear state estimation S. Kols a,b,*, B.A. Foss a

    E-Print Network [OSTI]

    Foss, Bjarne A.

    Noise modeling concepts in nonlinear state estimation S. Kolås a,b,*, B.A. Foss a , T.S. Schei c Keywords: Nonlinear state estimation Constrained nonlinear systems Noise modeling Joint UKF a b s t r a c study noise modeling based on a hypothesis that it is important to model noise correctly. In practice

  6. Ab initio study of styrene and -methyl styrene in the ground and in the two lowest excited singlet states

    E-Print Network [OSTI]

    Haas, Yehuda

    Ab initio study of styrene and -methyl styrene in the ground and in the two lowest excited singlet; accepted 28 March 1995 The structure and vibrational frequencies of styrene and trans- -methyl styrene treating molecules as large as styrene. High resolution fluorescence excitation and resonant en- hanced

  7. Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\\H2CO: Direct classical trajectory

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO\\H2¿CO: Direct The photodissociation of formaldehyde has been studied extensively, both experimentally1­13 and theoretically.14­29 Excitation of formaldehyde to the S1 state is followed by rapid internal conversion to the S0 state

  8. 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

  9. 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

  10. Study of the low-lying electronic states of CCO by photoelectron spectroscopy of CCO and ab initio calculations

    E-Print Network [OSTI]

    Continetti, Robert E.

    Study of the low-lying electronic states of CCO by photoelectron spectroscopy of CCO and ab initio , studies of the energetics and dynamics of these molecules are of continued interest. Pho- toelectron spectroscopy of negative ions provides a powerful method for studying the structure and energetics of both

  11. 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

    By: 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 and discusses selected weldability aspects. Examples from ESAB's long history of stainless steel welding

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

    E-Print Network [OSTI]

    California at Berkeley, University of

    Solar wind structure in the outer heliosphere J.D. Richardson a,b,*, Y. Liu a , C. Wang b a Kavli form 8 February 2007; accepted 27 March 2007 Abstract A solar wind parcel evolves as it moves outward, interacting with the solar wind plasma ahead of and behind it and with the inter- stellar neutrals

  13. An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies

    E-Print Network [OSTI]

    Arnold I. Boothroyd; Peter G. Martin; Michael R. Peterson

    2004-11-01

    The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of certain astrophysical processes, namely collisional excitation and dissociation of H2 in molecular clouds, at densities too low to be accessible experimentally. A new set of 23703 ab initio energies was computed, for He-H2 geometries where the interaction energy was expected to be non-negligible. These have an estimated rms "random" error of about 0.2 millihartree and a systematic error of about 0.6 millihartree (0.4 kcal/mol). A new analytic He-H2 PES, with 112 parameters, was fitted to 20203 of these new ab initio energies (and to an additional 4862 points generated at large separations). This yielded an improvement by better than an order of magnitude in the fit to the interaction region, relative to the best previous surfaces (which were accurate only for near-equilibrium H2 molecule sizes). This new PES has an rms error of 0.95 millihartree (0.60 kcal/mole) relative to the the 14585 ab initio energies that lie below twice the H2 dissociation energy, and 2.97 millihartree (1.87 kcal/mole) relative to the full set of 20203 ab initio energies (the fitting procedure used a reduced weight for high energies, yielding a weighted rms error of 1.42 millihartree, i.e., 0.89 kcal/mole). These rms errors are comparable to the estimated error in the ab initio energies themselves; the conical intersection between the ground state and the first excited state is the largest source of error in the PES.

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

    SciTech Connect (OSTI)

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

    2014-04-10

    We report resolved near-infrared spectroscopic monitoring of the nearby L dwarf/T dwarf binary WISE J104915.57–531906.1AB (Luhman 16AB), as part of a broader campaign to characterize the spectral energy distribution and temporal variability of this system. A continuous 45 minute sequence of low-resolution IRTF/SpeX data spanning 0.8-2.4 ?m were obtained, concurrent with combined-light optical photometry with ESO/TRAPPIST. Our spectral observations confirm the flux reversal of this binary, and we detect a wavelength-dependent decline in the relative spectral fluxes of the two components coincident with a decline in the combined-light optical brightness of the system over the course of the observation. These data are successfully modeled as a combination of achromatic (brightness) and chromatic (color) variability in the T0.5 Luhman 16B, consistent with variations in overall cloud opacity; and no significant variability was found in L7.5 Luhman 16A, consistent with recent resolved photometric monitoring. We estimate a peak-to-peak amplitude of 13.5% at 1.25 ?m over the full light curve. Using a simple two-spot brightness temperature model for Luhman 16B, we infer an average cold covering fraction of ?30%-55%, varying by 15%-30% over a rotation period assuming a ?200-400 K difference between hot and cold regions. We interpret these variations as changes in the covering fraction of a high cloud deck and corresponding 'holes' which expose deeper, hotter cloud layers, although other physical interpretations are possible. A Rhines scale interpretation for the size of the variable features explains an apparent correlation between period and amplitude for Luhman 16B and the variable T dwarfs SIMP 0136+0933 and 2MASS J2139+0220, and predicts relatively fast winds (1-3 km s{sup –1}) for Luhman 16B consistent with light curve evolution on an advective time scale (1-3 rotation periods). The strong variability observed in this flux reversal brown dwarf pair supports the model of a patchy disruption of the mineral cloud layer as a universal feature of the L dwarf/T dwarf transition.

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

    SciTech Connect (OSTI)

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

    1980-01-01

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

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

    SciTech Connect (OSTI)

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

    2006-11-15

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

  17. 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

  18. 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

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

    SciTech Connect (OSTI)

    McCarthy, Kyle; Wilhelm, Ronald J.

    2014-10-01

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

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

    E-Print Network [OSTI]

    M. K. G. Kruse; W. E. Ormand; C. W. Johnson

    2015-02-11

    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.

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

    SciTech Connect (OSTI)

    Morgan, Dane; Yang, Yong Austin

    2013-10-28

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

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

    SciTech Connect (OSTI)

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

    2014-02-21

    Ferromagnetic ordering of transition metal dopants in semiconductors holds the prospect of combining the capabilities of semiconductors and magnetic systems in single hybrid devices for spintronic applications. Various semiconductors have so far been considered for spintronic applications, but low Curie temperatures have hindered room temperature applications. We report ab initio DFT calculations on the stability and magnetic properties of Fe and Cr impurities in diamond, and show that their ground state magnetic ordering and stabilization energies depend strongly on the charge state and type of co-doping. We predict that divacancy Cr{sup +2} and substitutional Fe{sup +1} order ferromagnetically in p-type diamond, with magnetic stabilization energies (and magnetic moment per impurity ion) of 16.9 meV (2.5 ?{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.

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

    SciTech Connect (OSTI)

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

    2014-10-28

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

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

    SciTech Connect (OSTI)

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

    2014-12-28

    A study of the formation of voids and molecular hydrogen in hydrogenated amorphous silicon is presented based upon a hybrid approach that involves inversion of experimental nuclear magnetic resonance data in conjunction with ab initio total-energy relaxations in an augmented solution space. The novelty of this approach is that the voids and molecular hydrogen appear naturally in the model networks unlike conventional approaches, where voids are created artificially by removing silicon atoms from the networks. Two representative models with 16 and 18 at.?% of hydrogen are studied in this work. The result shows that the microstructure of the a-Si:H network consists of several microvoids and few molecular hydrogen for concentration above 15 at.?% H. The microvoids are highly irregular in shape and size, and have a linear dimension of 5–7?Å. The internal surface of a microvoid is found to be decorated with 4–9 hydrogen atoms in the form of monohydride Si–H configurations as observed in nuclear magnetic resonance experiments. The microstructure consists of (0.9–1.4)% hydrogen molecules of total hydrogen in the networks. These observations are consistent with the outcome of infrared spectroscopy, nuclear magnetic resonance, and calorimetry experiments.

  5. A `Water Spout' Maser Jet in S235AB-MIR

    E-Print Network [OSTI]

    Burns, Ross A; Handa, Toshihiro; Omodaka, Toshihiro; Nakagawa, Akiharu; Nagayama, Takumi; Ueno, Yuji

    2015-01-01

    We report on annual parallax and proper motion observations of H2O masers in S235AB-MIR, which is a massive young stellar object in the Perseus Arm. Using multi-epoch VLBI astrometry we measured a parallax of pi = 0.63 +- 0.03 mas, corresponding to a trigonometric distance of D = 1.56+-0.09 kpc, and source proper motion of ( u alpha cos d , u d) = (0.79 +- 0.12, -2.41 +- 0.14) mas/yr. Water masers trace a jet of diameter 15 au which exhibits a definite radial velocity gradient perpendicular to its axis. 3D maser kinematics were well modelled by a rotating cylinder with physical parameters: v_out = 45+-2 km/s, v_rot = 22+-3 km/s, i = 12+-2 degrees, which are the outflow velocity, tangential rotation velocity and line-of-sight inclination, respectively. One maser feature exhibited steady acceleration which may be related to the jet rotation. During our 15 month VLBI programme there were three `maser burst' events caught `in the act' which were caused by the overlapping of masers along the line of sight.

  6. Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces

    SciTech Connect (OSTI)

    Sutjianto, A. [Argonne National Lab., IL (United States). Chemical Technology Div.]|[Michigan Technological Univ., Houghton, MI (United States). Physics Dept.; Tam, S.W.; Curtiss, L.A.; Johnson, C.E. [Argonne National Lab., IL (United States). Chemical Technology Div.; Pandey, R. [Michigan Technological Univ., Houghton, MI (United States). Physics Dept.

    1994-12-01

    Lithium ceramics are one class of materials being considered as tritium breeders for fusion technology,and hydrogen is known to enhance the release of tritium from lithium ceramic materials. Dissociative hydrogen chemisorption on the Li{sub 2}O surfaces of the (100), (110), and (111) planes has been investigated with ab initio Hartree-Fock calculations. Calculations for unrelaxed crystal Li{sub 2}O structures indicated that except for the (100) surface, the (110) and (111) surfaces are stable. Results on the heterolytic sites of n-layer (110) (where n {ge} 2) slabs and three-layer (111) slabs suggest that dissociative hydrogen chemisorption is endothermic. For a one-layer (110) slab at 100% surface coverage, the dissociative hydrogen chemisorption is exothermic, forming OH{sup {minus}} and Li{sup +}H{sup {minus}}Li{sup +}. The results also indicate that the low coordination environment in surface step structures, such as kinks and ledges, may plan an important role in the hydrogen chemisorption process. On the homolytic sites of the (110) and (111) surfaces, there is no hydrogen chemisorption.

  7. Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane

    SciTech Connect (OSTI)

    Devanathan, Ramaswami; Idupulapati, Nagesh B.; Baer, Marcel D.; Mundy, Christopher J.; Dupuis, Michel

    2013-12-10

    We report the results of ab initio molecular dynamics simulations of a model NafionTM polymer membrane initially equilibrated using classical molecular dynamics simulations. We studied three hydration levels (?) of 3, 9, and 15 H2O/SO3- corresponding to dry, hydrated and saturated fuel cell membrane, respectively. The barrier for proton transfer from the SO3-–H3O+ contact ion pair to a solvent-separated ion pair decreased from 2.3 kcal/mol for ? = 3 to 0.8 kcal/mol for ? = 15. The barrier for proton transfer between two water molecules was in the range from 0.7 to 0.8 kcal/mol for the ? values studied. The number of proton shuttling events between a pair of water molecules is an order of magnitude more than the number of proton hops across three distinct water molecules. The proton diffusion coefficient at ? = 15 is about 0.9x10-5 cm2/s, which is in good agreement with experiment and our previous quantum hopping molecular dynamics simulations.

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

    SciTech Connect (OSTI)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa; Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa; Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP

    2014-04-28

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

  9. 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

    2013-10-29

    categorized into five families: ABC superfamily (19), the major facilitator superfamily (MFS) (20), the small multidrug re- sistance (MDR) (SMR) family (21), the resistance-nodulation- division (RND) superfamily (17), and the multidrug and toxic compound...). Salmonella encodes at least 11 multidrug efflux (MDR) pumps belonging to four different classes: ABC family, MATE, RND, and MFS (14, 23). Eight of these pumps are also found in Esche- richia coli (14, 23). Only the AcrAB-TolC drug efflux pump is expressed...

  10. 10 Antibiotic (10AB) stock solution. This recipe makes up a 10X concentrated solution. The solution should be

    E-Print Network [OSTI]

    Steury, Todd D.

    10 Antibiotic (10AB) stock solution. This recipe makes up a 10X concentrated solution. The solution Polymixin-B 0.016 g Tetracycline 0.012 g Vancomycin 0.012 g This recipe was published by Polne-Fuller, M Stocks 1.0 mL of each (recipe below) Primary Trace Metals stock solutions To 100 mL of distilled water

  11. 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

  12. 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

    2013-01-01

    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,

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

    Open Energy Info (EERE)

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

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

    Open Energy Info (EERE)

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

  15. 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)] ...

  16. Degree project 30hp, (20 weeks) at Q-linea AB, Uppsala. The project is aimed to test and evaluate image analysis algorithms for analysis of images obtained

    E-Print Network [OSTI]

    Uppsala Universitet

    Degree project 30hp, (20 weeks) at Q-linea AB, Uppsala. The project is aimed to test and evaluate-lineas sepsis project. Based on a novel and proprietary molecular platform, Q-linea develops fully automated

  17. NFMCC Meeting -13 March 2006 I.Efthymiopoulos, A.Fabich, CERN AB-ATB-EA 1 MERcury Intense Target (MERIT)

    E-Print Network [OSTI]

    McDonald, Kirk

    done by CERN/AB-PO group Status: Power supply installed in bat.193 Refurbishment started ­ will be completed by October 2006 AC transformer installed Associated AC circuitry refurbishment to be done

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

    SciTech Connect (OSTI)

    Laghave, Nikhil

    2010-12-15

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

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

    SciTech Connect (OSTI)

    Matthew Neurock; Siddharth Chopra

    2003-09-11

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

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

    SciTech Connect (OSTI)

    Matthew Neurock

    2006-09-11

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

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

    SciTech Connect (OSTI)

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

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

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

    E-Print Network [OSTI]

    Alexander Bolonkin

    2008-05-11

    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.

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

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

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

    2015-10-02

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

  4. 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]

    .--PERCENTAGE OF LIGHT TRUCKS SOLD IN THE U.S., EQUIPPED WITH ABS 1--Continued Model year Import truck % ABS vehicles would increase to $1.75 billion. The cost estimate also projected that all light trucks would, an additional 25 percent of new light trucks or about 1.5 million vehicles, would be involuntarily equipped

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

    SciTech Connect (OSTI)

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

    2011-03-14

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

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

    SciTech Connect (OSTI)

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

    2014-05-19

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

  7. On the change in Inertial Confinement Fusion Implosions upon using an ab initio multiphase DT equation of state

    E-Print Network [OSTI]

    Caillabet, Laurent; Salin, Gwenaël; Mazevet, Stéphane; Loubeyre, Paul

    2011-01-01

    Improving the description of the equation of state (EoS) of deuterium-tritium (DT) has recently been shown to change significantly the gain of an Inertial Confinement Fusion (ICF) target (Hu et al., PRL 104, 235003 (2010)). We use here an advanced multi-phase equation of state (EoS), based on ab initio calculations, to perform a full optimization of the laser pulse shape with hydrodynamic simulations starting from 19 K in DT ice. The thermonuclear gain is shown to be a robust estimate over possible uncertainties of the EoS. Two different target designs are discussed, for shock ignition and self-ignition. In the first case, the areal density and thermonuclear energy can be recovered by slightly increasing the laser energy. In the second case, a lower in-flight adiabat is needed, leading to a significant delay (3ns) in the shock timing of the implosion.

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

    SciTech Connect (OSTI)

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

    2014-09-14

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

  9. AB initio free energy calculations of the solubility of silica in metallic hydrogen and application to giant planet cores

    SciTech Connect (OSTI)

    González-Cataldo, F. [Grupo de NanoMateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Wilson, Hugh F.; Militzer, B., E-mail: fgonzalez@lpmd.cl [Department of Earth and Planetary Science, University of California Berkeley, Berkeley, CA 94720 (United States)

    2014-05-20

    By combining density functional molecular dynamics simulations with a thermodynamic integration technique, we determine the free energy of metallic hydrogen and silica, SiO{sub 2}, at megabar pressures and thousands of degrees Kelvin. Our ab initio solubility calculations show that silica dissolves into fluid hydrogen above 5000 K for pressures from 10 and 40 Mbars, which has implications for the evolution of rocky cores in giant gas planets like Jupiter, Saturn, and a substantial fraction of known extrasolar planets. Our findings underline the necessity of considering the erosion and redistribution of core materials in giant planet evolution models, but they also demonstrate that hot metallic hydrogen is a good solvent at megabar pressures, which has implications for high-pressure experiments.

  10. 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

    2015-01-01

    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.

  11. 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)

    2014-03-28

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

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

    E-Print Network [OSTI]

    Militzer, Burkhard

    Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant, University of California, Berkeley, CA 94720, USA. and W. B. Hubbard Lunar and Planetary Laboratory simulations, we determine the equation of state for hydrogen-helium mixtures spanning density

  13. CURRICULUM VITAE Prof. Hlne R. Dickel Last updated 2014 April 29 1959 A.B. Magna cum Laude (Mathematics) Mount Holyoke College

    E-Print Network [OSTI]

    Dickel, Hélène R.

    CURRICULUM VITAE Prof. Hélène R. Dickel Last updated 2014 April 29 1 EDUCATION 1959 A.B. Magna cum for Visiting Students from Mount Holyoke College, South Hadley, MA (1974-76, 1984-85, #12;CURRICULUM VITAE Prof-2007 (retired) American Chemical Society Tour Speaker 1986-2008 (retired) #12;CURRICULUM VITAE Prof. Hélène R

  14. 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 hydrides. The latter species occur in isolated or coupled structures involving two or three Ga atoms. I

  15. Geological and biological heterogeneity of the Aleutian margin (19654822 m) A.E. Rathburn a,b,*, L.A. Levin b

    E-Print Network [OSTI]

    Levin, Lisa

    Geological and biological heterogeneity of the Aleutian margin (1965­4822 m) A.E. Rathburn a,b,*, L a Indiana State University, Geology Program, 179 Science Bldg., Terre Haute, IN 47809, USA b Scripps of Florida, Dept. Geological Sciences, Gainesville, FL 32611-2120, USA e The Natural History Museum

  16. An ice-core based history of Siberian forest fires since AD 1250 Anja Eichler a,b,*, Willy Tinner b,c

    E-Print Network [OSTI]

    Bern, Universität

    An ice-core based history of Siberian forest fires since AD 1250 Anja Eichler a,b,*, Willy Tinner b: Palaeoecology Ice core Altai Fire history Charcoal Pollen a b s t r a c t Forest fires play a key role, estimates of their impact on climate are hampered by a lack of data on the history of forest fires

  17. Ab initio molecular-dynamics method based on the restricted path integral: Application to the electron plasma and liquid alkali metal

    E-Print Network [OSTI]

    Deymier, Pierre

    Ab initio molecular-dynamics method based on the restricted path integral: Application on the discretized path-integral representation of quantum particles. Fermi statistics is automatically generated by an effective exchange potential. This path-integral molecular-dynamics method is able to simulate electron

  18. Spectra and solar energetic protons over 20 GeV in Bastille Day event Ruiguang Wang a,b,*, Jinxiu Wang a

    E-Print Network [OSTI]

    Wang, Jingxiu

    of having the same power law spectrum in higher energy, we calculated the solar proton integrated fluxesSpectra and solar energetic protons over 20 GeV in Bastille Day event Ruiguang Wang a,b,*, Jinxiu Received 11 May 2005; accepted 15 November 2005 Available online 12 December 2005 Abstract Solar energetic

  19. Thermal Rates of Hydrogen Exchange of Methane with Zeolite: A Direct ab Initio Dynamics Study on the Importance of Quantum Tunneling Effects

    E-Print Network [OSTI]

    Truong, Thanh N.

    methods need potential energy information only at the stationary points, and thus they may be used the minimum energy path (MEP). The ZCT method restricts tunneling path to be along the MEP, whereas the SCTThermal Rates of Hydrogen Exchange of Methane with Zeolite: A Direct ab Initio Dynamics Study

  20. BIOGRAPHICAL SKETCH OF MARK E. LUTHER Education: University of North Carolina at Chapel Hill, A.B., Mathematics and Physics, 1976;

    E-Print Network [OSTI]

    Meyers, Steven D.

    BIOGRAPHICAL SKETCH OF MARK E. LUTHER Education: University of North Carolina at Chapel Hill, A.B., Mathematics and Physics, 1976; University of North Carolina at Chapel Hill, M.S., Physical Oceanography, 1980; University of North Carolina at Chapel Hill, Ph.D., Physical Oceanography, 1982 Professional Background

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

    E-Print Network [OSTI]

    Tománek, David

    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

  2. Dynamical model of mesoscales in z-coordinates V.M. Canuto a,b,*, M.S. Dubovikov a,c

    E-Print Network [OSTI]

    Dynamical model of mesoscales in z-coordinates V.M. Canuto a,b,*, M.S. Dubovikov a,c a NASA Abstract Using the equations of the dynamical mesoscale model developed previously [Ocean Modell. (2004) 8, 1­ 30], we derive a mesoscale model in z-coordinates to be used in coarse resolution OGCMs. We

  3. Self-Assembly of Multiwall Carbon Nanotubes from Quench-Condensed CNi3 Films D.P. Young, A.B. Karki, and P. W. Adams

    E-Print Network [OSTI]

    Adams, Philip W.

    Self-Assembly of Multiwall Carbon Nanotubes from Quench-Condensed CNi3 Films D.P. Young, A.B. Karki deposition of thin films of the metastable carbides CT3 (T = Ni, Co) onto fire-polished glass sub- strates of carbon out of hot CT3 nanoparticles as they quench-condense onto the substrate. This process is extremely

  4. Real-Time Android RealTime DSP AB is a consultant firm, supplying expertise within the areas embedded systems and

    E-Print Network [OSTI]

    Svenningsson, Josef

    Real-Time Android RealTime DSP AB is a consultant firm, supplying expertise within the areas The Android platform is widely used for smartphones running all sorts of applications. Though most-time demands. Since Android is based on a Linux kernel, which is not made for real-time applications, you

  5. 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

  6. Structural and electronic properties of group III Rich In0.53Ga0.47As(001) Jian Shen a,b

    E-Print Network [OSTI]

    Kummel, Andrew C.

    semiconductor for a metal­oxide­semiconductor field-effect transistor (MOSFET) channel material due to its highStructural and electronic properties of group III Rich In0.53Ga0.47As(001) Jian Shen a,b , Jonathon R. Bishop b , Andrew C. Kummel b, , Ravi Droopad c a Materials Science & Engineering Program, San

  7. 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

    2008-06-05

    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.

  8. 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

  9. Merguerian, Charles, 1986c, The bedrock geology of New York City (abs.): Abstracts with Programs, Symposium on The Geology of Southern New York, Hofstra University, p. 8.

    E-Print Network [OSTI]

    Merguerian, Charles

    Merguerian, Charles, 1986c, The bedrock geology of New York City (abs.): Abstracts with Programs, Symposium on The Geology of Southern New York, Hofstra University, p. 8. Detailed mapping and sampling, and NW trends. Recent seismicity in southeastern New York has refocused attention on these faults

  10. Ocean turbulence, III: New GISS vertical mixing scheme V.M. Canuto a,b,*, A.M. Howard a,c

    E-Print Network [OSTI]

    Ocean turbulence, III: New GISS vertical mixing scheme V.M. Canuto a,b,*, A.M. Howard a,c , Y: Turbulence Tides Double diffusion Mixing OGCM a b s t r a c t We have found a new way to express the solutions of the RSM (Reynolds Stress Model) equations that allows us to present the turbulent diffusivities

  11. Transport and optical properties of warm dense aluminum in the two-temperature regime: Ab initio calculation and semiempirical approximation

    SciTech Connect (OSTI)

    Knyazev, D. V. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg. 2, Moscow 125412 (Russian Federation); Moscow Institute of Physics and Technology (State University), Institutskiy per. 9, Dolgoprudny, Moscow Region 141700 (Russian Federation); State Scientific Center of the Russian Federation—Institute for Theoretical and Experimental Physics of National Research Centre “Kurchatov Institute,” Bolshaya Cheremushkinskaya 25, 117218 Moscow (Russian Federation); Levashov, P. R. [Joint Institute for High Temperatures RAS, Izhorskaya 13 Bldg. 2, Moscow 125412 (Russian Federation); Tomsk State University, Lenin Prospekt 36, Tomsk 634050 (Russian Federation)

    2014-07-15

    This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical, and thermal conductivities were obtained in the ab initio calculation which is based on the quantum molecular dynamics, density functional theory, and the Kubo-Greenwood formula. Then the semiempirical approximation was constructed based on the results of our simulation. This approximation yields the dependences ?{sub 1{sub D{sub C}}}?1/T{sub i}{sup 0.25} and K?T{sub e}/T{sub i}{sup 0.25} for the static electrical conductivity and thermal conductivity, respectively, for liquid aluminum at ??=?2.70?g/cm{sup 3}, 3?kK???T{sub i}???T{sub e}???20?kK. Our results are well described by the Drude model with the effective relaxation time ??T{sub i}{sup ?0.25}. We have considered a number of other models for the static electrical and thermal conductivities of aluminum, they are all reduced in the low-temperature limit to the Drude model with different expressions for the relaxation time ?. Our results are not consistent with the models in which ??T{sub i}{sup ?1} and support the models which use the expressions with the slower decrease of the relaxation time.

  12. 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

    2013-08-05

    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.

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

    SciTech Connect (OSTI)

    Hackett, Micah J.; Was, Gary S.

    2008-07-01

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

  14. Photodissociation of carbon dioxide in singlet valence electronic states. I. Six multiply intersecting ab initio potential energy surfaces

    E-Print Network [OSTI]

    Grebenshchikov, Sergy Yu

    2013-01-01

    The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to $\\tilde{X}^1\\Sigma_g^+$, $1^1\\Delta_u$, $1^1\\Sigma_u^-$, and $1^1\\Pi_g$. The calculations accurately reproduce the known benchmarks for all states and establish missing benchmarks for future calculations. The calculated states strongly interact at avoided crossings and true intersections, both conical and glancing. Near degeneracies can be found for each pair of six states and many intersections involve more than two states. In particular, a fivefold intersection dominates the Franck-Condon zone for the ultraviolet excitation from the ground electronic state. The seam of this intersection traces out a closed loop. All states are diabatized, and a diabatic $5\\times 5$ potential matrix is constructed, which can be used in quantum mechanical calculations of the absorption spectrum of the five exci...

  15. 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

    2006-12-04

    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.

  16. 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

    2015-01-01

    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.

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

    SciTech Connect (OSTI)

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

    2014-02-15

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

  18. KELT-4Ab: An inflated Hot Jupiter transiting the bright (V~10) component of a hierarchical triple

    E-Print Network [OSTI]

    Eastman, Jason D; Siverd, Robert J; Antognini, Joseph M O; Penny, Matthew T; Gonzales, Erica J; Crepp, Justin R; Howard, Andrew W; Avril, Ryan L; Bieryla, Allyson; Collins, Karen; Fulton, Benjamin J; Ge, Jian; Gregorio, Joao; Ma, Bo; Mellon, Samuel N; Oberst, Thomas E; Wang, Ji; Gaudi, B Scott; Pepper, Joshua; Stassun, Keivan G; Buchhave, Lars A; Jensen, Eric L N; Latham, David W; Berlind, Perry; Calkins, Michael L; Cargile, Phillip A; Colon, Knicole D; Dhital, Saurav; Esquerdo, Gilbert A; Johnson, John Asher; Kielkopf, John F; Manner, Mark; Mao, Qingqing; McLeod, Kim K; Penev, Kaloyan; Stefanik, Robert P; Street, Rachel; Zambelli, Roberto; DePoy, D L; Gould, Andrew; Marshall, Jennifer L; Pogge, Richard W; Trueblood, Mark; Trueblood, Patricia

    2015-01-01

    We report the discovery of KELT-4Ab, an inflated, transiting Hot Jupiter orbiting the brightest component of a hierarchical triple stellar system. The host star is an F star with $T_{\\rm eff}=6206\\pm75$ K, $\\log g=4.108\\pm0.014$, $\\left[{\\rm Fe}/{\\rm H}\\right]=-0.116_{-0.069}^{+0.065}$, ${\\rm M_*}=1.201_{-0.061}^{+0.067} \\ {\\rm M}_{\\odot}$, and ${\\rm R_*}=1.610_{-0.068}^{+0.078} \\ {\\rm R}_{\\odot}$. The best-fit linear ephemeris is $\\rm {BJD_{TDB}} = 2456193.29157 \\pm 0.00021 + E\\left(2.9895936 \\pm 0.0000048\\right)$. With a magnitude of $V\\sim10$, a planetary radius of $1.699_{-0.045}^{+0.046} \\ {\\rm R_J}$, and a mass of $0.902_{-0.059}^{+0.060} \\ {\\rm M_J}$, it is the brightest host among the population of inflated Hot Jupiters ($R_P > 1.5R_J$), making it a valuable discovery for probing the nature of inflated planets. In addition, its existence within a hierarchical triple and its proximity to Earth ($210$ pc) provides a unique opportunity for dynamical studies with continued monitoring with high resolution ...

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

    DOE Data Explorer [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.

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

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

    Baptiste Dafflon

    2015-04-07

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

  1. Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C(3P) + CH4 Reaction

    E-Print Network [OSTI]

    Nguyen, Minh Tho

    Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching originating from the collision energy (12.2 kcal/mol), the sole reaction products are C2H3 + H, where 90 potential energy surface for the C(3P) + CH4 reaction have been performed using the CCSD(T)/6-311+G(3df,2p

  2. 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

    2003-10-01

    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.

  3. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

    E-Print Network [OSTI]

    Kamerlin, Shina C. L.

    2009-01-01

    J. ; Glennon, T. ; Warshel, A. QM/MM approaches for studyingProgresses in Ab Initio QM/MM Free Energy Simulations ofin Proteins: Accelerated QM/MM Studies of pK a , Redox

  4. 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 ...

  5. 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

  6. 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

    2005-06-21

    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...

  7. 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

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

    SciTech Connect (OSTI)

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

    2013-04-10

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

  9. 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

  10. Ab initio holography

    E-Print Network [OSTI]

    Peter Lunts; Subhro Bhattacharjee; Jonah Miller; Erik Schnetter; Yong Baek Kim; Sung-Sik Lee

    2015-08-20

    We apply the quantum renormalization group to construct a holographic dual for the U(N) vector model for complex bosons defined on a lattice. The bulk geometry becomes dynamical as the hopping amplitudes which determine connectivity of space are promoted to quantum variables. In the large N limit, the full bulk equations of motion for the dynamical hopping fields are numerically solved for finite systems. From finite size scaling, we show that different phases exhibit distinct geometric features in the bulk. In the insulating phase, the space gets fragmented into isolated islands deep inside the bulk, exhibiting ultra-locality. In the superfluid phase, the bulk exhibits a horizon beyond which the geometry becomes non-local. Right at the horizon, the hopping fields decay with a universal power-law in coordinate distance between sites, while they decay in slower power-laws with continuously varying exponents inside the horizon. At the critical point, the bulk exhibits a local geometry whose characteristic length scale diverges asymptotically in the IR limit.

  11. Ab Initio Holography

    E-Print Network [OSTI]

    Lunts, Peter; Miller, Jonah; Schnetter, Erik; Kim, Yong Baek; Lee, Sung-Sik

    2015-01-01

    We apply the quantum renormalization group to construct a holographic dual for the U(N) vector model for complex bosons defined on a lattice. The bulk geometry becomes dynamical as the hopping amplitudes which determine connectivity of space are promoted to quantum variables. In the large N limit, the full bulk equations of motion for the dynamical hopping fields are numerically solved for finite systems. From finite size scaling, we show that different phases exhibit distinct geometric features in the bulk. In the insulating phase, the space gets fragmented into isolated islands deep inside the bulk, exhibiting ultra-locality. In the superfluid phase, the bulk exhibits a horizon beyond which the geometry becomes non-local. Right at the horizon, the hopping fields decay with a universal power-law in coordinate distance between sites, while they decay in slower power-laws with continuously varying exponents inside the horizon. At the critical point, the bulk exhibits a local geometry whose characteristic lengt...

  12. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservationBio-Inspired SolarAboutXu Named| Princeton PlasmaZhihong Lin Zhihong

  13. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservationBio-Inspired SolarAboutXu Named|Got Solitons? S andia'sAboutViewing thisSUPER H EAVY

  14. 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

    2010-01-01

    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.

  15. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations

    E-Print Network [OSTI]

    Bokarev, Sergey I; Suljoti, Edlira; Kühn, Oliver; Aziz, Emad F

    2013-01-01

    Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the micro-jet combined with multi-reference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate unequivocally that spectral dips are due to a state-dependent electron delocalization within the manifold of d-orbitals.

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

    SciTech Connect (OSTI)

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

    2015-03-28

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

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

    SciTech Connect (OSTI)

    Alam, T.M.

    1998-09-01

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

  18. Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods

    E-Print Network [OSTI]

    Kornobis, Karina; Wong, Bryan M; Lodowski, Piotr; Jaworska, Maria; Andruniów, Tadeusz; Rudd, Kenneth; Kozlowski, Pawel M; 10.1021/jp110914y

    2011-01-01

    Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to the electronically excited states of vitamin B12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an electronic structure point of view. Due to its efficient scaling with size, TD-DFT emerges as one of the most practical tools that can be used to predict the electronic properties of these fairly complex molecules. However, the description of excited states is strongly dependent on the type of functional used in the calculations. In the present contribution, the choice of a proper functional for vitamin B12 was evaluated in terms of its agreement with both experimental results and correlated ab initio calculations. Three different functionals, i.e. B3LYP, BP86, and LC-BLYP, were tested. In addition, the effect of relative contributions of DFT and HF to the exchange-correlation functional ...

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

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

    Fang, C.? M.; Biswas, Koushik

    2015-07-22

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

  20. 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

    2015-01-01

    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...

  1. 01Aniversariantes do dia: 01 ALFREDO BUENO ASSISTENTE EM ADMINISTRACAO PRA/RU

    E-Print Network [OSTI]

    Paraná, Universidade Federal do

    ZAVORNE TECNICO EM RADIOLOGIA HC 02 JOSE GERALDO AUERSWALD CALOMENO PROFESSOR DO MAGISTERIO SUPERIOR BL

  2. A PRA~ATIC CONCEPT OF THEME AND RHEME FOR MACHINE Christa Hauenschild

    E-Print Network [OSTI]

    , Universitat Konstanz, Postfach 5560, D-7750 Konst anz The concept of theme and rheme we want to propose

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

    Office of Environmental Management (EM)

    National Optimization Strategy to meet goals * Goal: Expand optimization throughout pipeline * Goal: Increase number of sites optimized * Goal: Expand optimization resource...

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

    Energy Savers [EERE]

    (e.g., cribs and trenches); 4) in-situ decontamination and decommissioning; 5) soil and groundwater remediation; and 6) management of disposal facilities (e.g., land-fills...

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

    Office of Environmental Management (EM)

    12:40 pm Upcoming Activities (Ming Zhu, DOE EM) Webinar Instructions Performance & Risk Assessment Community of Practice Thursday, October 16, 2014 11:00 am - 12:40 pm, Eastern...

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

    Office of Environmental Management (EM)

    2:55 - 3:00 pm Closing (Dr. Ming Zhu, DOE EM) Webinar Instructions Performance & Risk Assessment Community of Practice Webinar Thursday, November 12, 2015 1:00 pm | Eastern Time...

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

    Office of Environmental Management (EM)

    2:55 - 3:00 pm Closing (Dr. Ming Zhu, DOE EM) Webinar Instructions Performance & Risk Assessment Community of Practice Webinar Tuesday, November 10, 2015 1:00 pm | Eastern...

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

    Office of Environmental Management (EM)

    2015 Draft Agenda Interagency Steering Committee on Performance and Risk Assessment Community of Practice Annual Technical Exchange Meeting December 15 and 16, 2015 Washington...

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

    SciTech Connect (OSTI)

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

    2006-07-01

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

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

    Office of Environmental Management (EM)

    Dept 24 Jennifer Heimberg National Academy of Sciences 25 Doug Hildebrand DOE RL 26 Mary Hill University of Kansas 27 Britt Jacobson Nevada State DEP 28 Wayne Johnson PNNL 29...

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

    Office of Environmental Management (EM)

    May 20, 2015, Wednesday, 1:30 am to 3:30 pm EDT Agenda 1:30 - 1:35 am Introduction (Ming Zhu, DOE EM) 1:35 am - 3:20 pm Presentation - Overview of Proposed Guidance for Conducting...

  12. Microsoft Word - 2014-06-03 P&RA CoP Webinar

    Office of Environmental Management (EM)

    June 3 (Tuesday), 2014, 11:30 am to 1:15 pm EDT Agenda 11:30 - 11:35 Introductions (Ming Zhu, DOE EM) 11:35 - 12:35 Presentation - Features, Events, and Processes (FEPs):...

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

    SciTech Connect (OSTI)

    Donald Helton; Hossein Esmaili; Robert Buell

    2011-03-01

    The U.S. Nuclear Regulatory 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.

  14. Microsoft Word - PRA CoP Techncial Exchange Draft Agenda 2015-11-02

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of Natural GasAdjustments (BillionProvedTravelInformation Resources»Jim1 ENVIRONMENTAL MANAGEMENTJuly 9,0 of 4OAK RIDGE

  15. 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)

    2007-09-15

    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.

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

    SciTech Connect (OSTI)

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

    2013-08-01

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

  17. 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

  18. 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

  19. VOLUME 78, NUMBER 12 P H Y S I C A L R E V I E W L E T T E R S 24 MARCH 1997 Catalytic Growth of Single-Wall Carbon Nanotubes: An Ab Initio Study

    E-Print Network [OSTI]

    Tománek, David

    on the nanotube wall and diffuse to the growing edge. We will show that atomic nickel that is strongly bound of Single-Wall Carbon Nanotubes: An Ab Initio Study Young Hee Lee,1,2 Seong Gon Kim,1, * and David Tománek1-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes

  20. Ab initio calculations of the thermodynamics and phase diagram of zirconium Yan-Jun Hao,1,2,* Lin Zhang,1, Xiang-Rong Chen,2 Ling-Cang Cai,1 Qiang Wu,1 and Dario Alf3

    E-Print Network [OSTI]

    Alfè, Dario

    Ab initio calculations of the thermodynamics and phase diagram of zirconium Yan-Jun Hao,1,2,* Lin, zirconium has been broadly applied in aerospace, medical, and nuclear fields due to their high strength and electronic tran- sitions in group IV transition metal materials.2 The thermodynamic properties of zirconium

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

    SciTech Connect (OSTI)

    Tütüncü, H. M.; Srivastava, G. P.

    2015-04-21

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

  2. 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

    2015-01-01

    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.

  3. 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

    2015-02-12

    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.

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

    SciTech Connect (OSTI)

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

    2011-01-01

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

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

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

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

    2014-07-24

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

  6. The problem of a metal impurity in an oxide: ab-initio study of electronic and structural properties of Cd in Rutile TiO2

    E-Print Network [OSTI]

    L. Errico; G. Fabricius; M. Renteria

    2007-04-18

    In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential Linearized-Augmented-Plane-Wave method we obtain relaxed structures for different charge states of the impurity and computed the electric-field gradients (EFGs) at the Cd site. We find that EFGs, and also relaxations, are dependent on the charge state of the impurity. This dependence is very remarkable in the case of the EFG and is explained analyzing the electronic structure of the studied system. We predict fairly anisotropic relaxations for the nearest oxygen neighbors of the Cd impurity. The experimental confirmation of this prediction and a brief report of these calculations have recently been presented [P.R.L. 89, 55503 (2002)]. Our results for relaxations and EFGs are in clear contradiction with previous studies of this system that assumed isotropic relaxations and point out that no simple model is viable to describe relaxations and the EFG at Cd in TiO2 even approximately.

  7. A Self-Consistent Charge-Embedding Methodology for ab initio Qantum Chemical Custer Modeling of Ionic Solids and Surfaces: Application to the (001) Surface of Hematite

    SciTech Connect (OSTI)

    Batista, Enrique; Friesner, Richard A.

    2002-07-16

    To ab initio simulate an ionic crystal using a cluster of atoms, one must surround that cluster with point charges. These point charges add the effect of the electrostatic potential of the rest of the crystal on the electronic structure of the quantum cluster. The value of the point charges has to be chosen to reproduce the crystal field in the region of the cluster. In this work, a method to compute the necessary point charges is presented. The algorithm to choose the point charges is an extension of the one presented by Derenzo et al. [J. Chem. Phys. 2000, 112, 2074]. The method consists of a self-consistent loop, fitting in each iteration the value of the point charges to reproduce the electrostatic field, calculated from the quantum simulation, in the region of the cluster. This method was then applied to the study of the (001) basal surface of hematite, R-Fe2O3. As the cluster size is systematically increased, it is shown that to fully converge the electrostatic effect on the electronic structure of the cluster, clusters of the order of 60 atoms are necessary. As a convergence parameter for the cluster to the bulk behavior, we used the ionization energy of the cluster. In the limit of an infinite cluster, we obtained the work function of hematite to be 5.6 eV.

  8. WEATHER ON THE NEAREST BROWN DWARFS: RESOLVED SIMULTANEOUS MULTI-WAVELENGTH VARIABILITY MONITORING OF WISE J104915.57–531906.1AB

    SciTech Connect (OSTI)

    Biller, Beth A.; Crossfield, Ian J. M.; Mancini, Luigi; Ciceri, Simona; Kopytova, Taisiya G.; Bonnefoy, Mickaël; Deacon, Niall R.; Schlieder, Joshua E.; Buenzli, Esther; Brandner, Wolfgang; Bailer-Jones, Coryn A. L.; Henning, Thomas; Goldman, Bertrand [Max-Planck-Institut für Astronomie, Königstuhl 17, D-69117 Heidelberg (Germany); Southworth, John [Astrophysics Group, Keele University, Staffordshire, ST5 5BG (United Kingdom); Allard, France; Homeier, Derek; Freytag, Bernd [Centre de Recherche Astrophysique de Lyon, Ecole Normale Supérieure de Lyon, 46 allée d'Italie, F-69364 Lyon cedex 07 (France); Greiner, Jochen [Max-Planck Institute for extraterrestrische Physik, D-85748 Garching, Giessenbachstr (Germany)

    2013-11-20

    We present two epochs of MPG/ESO 2.2 m GROND simultaneous six-band (r'i'z' JHK) photometric monitoring of the closest known L/T transition brown dwarf binary WISE J104915.57–531906.1AB. We report here the first resolved variability monitoring of both the T0.5 and L7.5 components. We obtained 4 hr of focused observations on the night of 2013 April 22 (UT), as well as 4 hr of defocused (unresolved) observations on the night of 2013 April 16 (UT). We note a number of robust trends in our light curves. The r' and i' light curves appear to be anti-correlated with z' and H for the T0.5 component and in the unresolved light curve. In the defocused dataset, J appears correlated with z' and H and anti-correlated with r' and i', while in the focused dataset we measure no variability for J at the level of our photometric precision, likely due to evolving weather phenomena. In our focused T0.5 component light curve, the K band light curve displays a significant phase offset relative to both H and z'. We argue that the measured phase offsets are correlated with atmospheric pressure probed at each band, as estimated from one-dimensional atmospheric models. We also report low-amplitude variability in i' and z' intrinsic to the L7.5 component.

  9. Weather on the Nearest Brown Dwarfs: Resolved Simultaneous Multi-Wavelength Variability Monitoring of WISE J104915.57-531906.1AB

    E-Print Network [OSTI]

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

    2013-01-01

    We present two epochs of MPG/ESO 2.2m GROND simultaneous 6-band ($r'i'z'JHK$) photometric monitoring of the closest known L/T transition brown dwarf binary WISE J104915.57-531906.1AB. We report here the first resolved variability monitoring of both the T0.5 and L7.5 components. We obtained 4 hours of focused observations on the night of UT 2013-04-22, as well as 4 hours of defocused (unresolved) observations on the night of UT 2013-04-16. We note a number of robust trends in our light curves. The $r'$ and $i'$ light curves appear to be anticorrelated with $z'$ and $H$ for the T0.5 component and in the unresolved lightcurve. In the defocused dataset, $J$ appears correlated with $z'$ and $H$ and anticorrelated with $r'$ and $i'$, while in the focused dataset we measure no variability for $J$ at the level of our photometric precision, likely due to evolving weather phenomena. In our focused T0.5 component lightcurve, the $K$ band lightcurve displays a significant phase offset relative to both $H$ and $z'$. We ar...

  10. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'S FUTURE.EnergyWoodenDateSAEngineering LLCBarner

  11. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page| Open Energy Information Serbia-Enhancing CapacityVectren)Model for theSunLan Solar Co LtdSunbury, Ohio: EnergySuncore

  12. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LISTStar2-0057-EA Jump to:of the NationalDynetekofEcogeoEdipower Jump

  13. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'SHeavyAgencyTendo NewYanbu,Information on WorldwideSystems

  14. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIXsource HistoryScenariosMarysvilleMicrogravity-HybridCredits

  15. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of the Performance of COBRA-TF

  16. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home RoomPreservation ofAlbuquerque| Stanford Synchrotron RadiationCommunicationScholarships andModel

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

    SciTech Connect (OSTI)

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

    2009-01-01

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

  18. 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

    1997-11-01

    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.

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

    SciTech Connect (OSTI)

    Li, Anyang; Guo, Hua

    2014-06-14

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

  20. PoS(PRA2009)028 The ATLAS Survey of the CDFS and ELAIS-S1 Fields

    E-Print Network [OSTI]

    Norris, Ray

    has been designed to use ASKAP (Australian Square Kilometre Array Pathfinder). Panoramic Radio Survey) project surveyed a total 7 square degrees down to 30 µJy rms at 1.4 GHz and is the largest surveyed a total 7 square degrees down to 30 µJy rms at 1.4 GHz and is the largest sensitive radio survey

  1. 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...

  2. State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\\left(b,1^{3}?_{u}\\right)$

    E-Print Network [OSTI]

    Nikesh S. Dattani; Robert J. Le Roy

    2015-08-28

    We build the first analytic empirical potential for the most deeply bound $\\mbox{Li}_{2}$ state: $b\\left(1^{3}\\Pi_{u}\\right)$. Our potential is based on experimental energy transitions covering $v=0-34$, and very high precision theoretical long-range constants. It provides high accuracy predictions up to $v=100$ which pave the way for high-precision long-range measurements, and hopefully an eventual resolution of the age old discrepancy between experiment and theory for the $\\mbox{Li}\\left(2^{2}S\\right)+\\mbox{Li}\\left(2^{2}P\\right)$ $C_{3}$ value. State of the art ab initio calculations predict vibrational energy spacings that are all in at most 0.8 cm$^{-1}$ disagreement with the empirical potential.

  3. State of the art for ab initio vs empirical potentials for predicting 6e$^{-}$ excited state molecular energies: Application to Li$_{2}\\left(b,1^{3}\\Pi_{u}\\right)$

    E-Print Network [OSTI]

    Dattani, Nikesh S

    2015-01-01

    We build the first analytic empirical potential for the most deeply bound $\\mbox{Li}_{2}$ state: $b\\left(1^{3}\\Pi_{u}\\right)$. Our potential is based on experimental energy transitions covering $v=0-34$, and very high precision theoretical long-range constants. It provides high accuracy predictions up to $v=100$ which pave the way for high-precision long-range measurements, and hopefully an eventual resolution of the age old discrepancy between experiment and theory for the $\\mbox{Li}\\left(2^{2}S\\right)+\\mbox{Li}\\left(2^{2}P\\right)$ $C_{3}$ value. State of the art ab initio calculations predict vibrational energy spacings that are all in at most 0.8 cm$^{-1}$ disagreement with the empirical potential.

  4. !#"%$!&!#'(!#"0)12435'6)8793@7AB)8262C!&DFEG'H'4!#I%'6PH2C!#"93Q)R35S EG"0)RDUTV)R35'CS WX!#'YSU`AaAbca(d abstract class Matrix {

    E-Print Network [OSTI]

    Brodal, Gerth Stølting

    ¢¡¤£¦¥¨§©¨ !#"%$!&!#'(!#"0)12435'6)8793@7AB)8262C!&DFEG'H'4!#I%'6PH2C!#"93Q)R35S EG"0)RDUTV)R35Exception; } e 1¨fg!#7936!#'()RDU7Ah)8262C!#"pip)q35'4Ssrt7q)8"u'4!#I%'CPv2C!#"936!#'4!#2xwG!y$uqfCPHBIu)qD¤)8'C'6)#c2AEG !#"pSBTI%!#T¢!y"935)q35SEG"V7A"%"!2C!%$p2CEGT D !#'X class ArrayMatrix extends Matrix

  5. Time-dependent quantum wave packet study of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction on a new ab initio potential energy surface for the ground electronic state (1{sup 2}A Prime )

    SciTech Connect (OSTI)

    Hu Mei; Liu Xinguo; Tan Ruishan; Li Hongzheng; Xu Wenwu

    2013-05-07

    A new global potential energy surface for the ground electronic state (1{sup 2}A Prime ) of the Ar+H{sub 2}{sup +}{yields}ArH{sup +}+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.

  6. Accurate ab initio-based adiabatic global potential energy surface for the 2{sup 2}A? state of NH{sub 2} by extrapolation to the complete basis set limit

    SciTech Connect (OSTI)

    Li, Y. Q.; Ma, F. C.; Sun, M. T.

    2013-10-21

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N({sup 2}D) + H{sub 2} reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N({sup 2}D)+H{sub 2}(X{sup 1}?{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.

  7. 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)

    2014-10-28

    Collisions between potassium ions and neutral i-C{sub 3}H{sub 7}Br and i-C{sub 3}H{sub 7}OH, all in their electronic ground state, have been studied in the 0.10–10.00 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.

  8. Svensk Krnbrnslehantering AB Swedish Nuclear Fuel

    E-Print Network [OSTI]

    Döös, Kristofer

    Stockholm Tel +46 8 459 84 00 R-07-43 Radio-nuclide particle transport, sedimentation and resuspension and resuspension in the Forsmark and Laxemar coastal regions Hanna Kling, Kristofer Döös Department of Meteorology through the processes of sedimentation and resuspension. This study investigates the transport patterns

  9. BNL-75615-2006-AB NATIONAL LABORATORY

    E-Print Network [OSTI]

    solar zenith angle for the Spring Equinox, (2) at 0.55 Jlll1 and averaged over solar zenith angle in a 24-hour mean forcing at equinox of 19 W m-2 at TOA. For aerosol optical properties, the greatest

  10. Grabbing water Pedro M. Reis,*ab

    E-Print Network [OSTI]

    Bush, John W.M.

    times of flooding. Fig. 1a x illustrates a daisy, Bellis perennis, that has deformed into a cup of simplicity, we consider analogue flowers cut from a single sheet of a thin polymer, vinylpolysiloxane (VPS that prompts bending. Second, it encourages the flooding of water through the inter-petal spacing. Since VPS

  11. Electrostatic AB-Ramjet Space Propulsion

    E-Print Network [OSTI]

    Alexander Bolonkin

    2007-01-08

    A new electrostatic ramjet space engine is proposed and analyzed. The upper atmosphere (85 -1000 km) is extremely dense in ions (millions per cubic cm). The interplanetary medium contains positive protons from the solar wind. A charged ball collects the ions (protons) from the surrounding area and a special electric engine accelerates the ions to achieve thrust or decelerates the ions to achieve drag. The thrust may have a magnitude of several Newtons. If the ions are decelerated, the engine produces a drag and generates electrical energy. The theory of the new engine is developed. It is shown that the proposed engine driven by a solar battery (or other energy source) can not only support satellites in their orbit for a very long time but can also work as a launcher of space apparatus. The latter capability includes launch to high orbit, to the Moon, to far space, or to the Earth atmosphere (as a return thruster for space apparatus or as a killer of space debris). The proposed ramjet is very useful in interplanetary trips to far planets because it can simultaneously produce thrust or drag and large electric energy using the solar wind. Two scenarios, launch into the upper Earth atmosphere and an interplanetary trip, are simulated and the results illustrate the excellent possibilities of the new concept.

  12. New AB-Thermonuclear Reactor for Aerospace

    E-Print Network [OSTI]

    Bolonkin, Alexander

    2007-01-01

    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 i...

  13. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page| Open Energy Information Serbia-Enhancing Capacity forSilicium deEnergy Information North| OpenSolution Jump

  14. Interproject Service 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QAsource History View NewTexas: Energy ResourcesOrder at 8, 13Renewable Power JumpForestWoodFuels LLC

  15. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QAsource HistoryPotentialRuralUtilityScalePVGeneration JumpPublic Utility District

  16. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'SHeavyAgencyTendo NewYanbu,Information on WorldwideSystems Jump

  17. Sea Power International 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental Jump to:EA EIS Report UrlNM-bRenewableSMUD WindISaveScripps Flume JumpSea Girt,

  18. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION JEnvironmental Jump to:EAandAmminex A SOpen Energy Information Application

  19. Current Power 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTIONRobertsdale, Alabama (Utility Company)|Alabama:Crofton,DevelopingMaine:Electric Jump to:Group

  20. 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LIST OFAMERICA'S FUTURE.EnergyWoodenDate RecCompetitionCentury Solar

  1. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete and realisticQuarter 2007thEA15PC3041-1-0 August2

  2. Microsoft Word - Abs-Lie-Wen_Chen

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete and realisticQuarter 2007thEA15PC3041-1-0 August22, at

  3. Microsoft Word - Abs_Talmi_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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete and realisticQuarter 2007thEA15PC3041-1-0 August22,

  4. Microsoft Word - Choudhury_abs2

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete and realisticQuarterStochasticEnactedCROSSWALKScission

  5. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete andGoniometer-based3 SECTIONStrategic!Plan!ESnetGIANT

  6. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of the Performance of COBRA-TF forHeaviest

  7. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of the Performance of COBRA-TFAN23

  8. 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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of the Performance of32933 SECTIONMatter and

  9. Microsoft Word - Mazzocco_abs_11

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of theUMBRELLA PROPRIETARY8Dynamics Studies

  10. Microsoft Word - NStone_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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment of theUMBRELLAProject ProposalPathological

  11. Microsoft Word - Souliotis_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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana Cox (803) TO:1NUCLEAR2P.O. Box

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

    SciTech Connect (OSTI)

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

    2013-04-07

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

  13. 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

  14. Genomic analysis of organismal complexity in the multicellular green alga Volvox carteri

    E-Print Network [OSTI]

    Prochnik, Simon E.

    2011-01-01

    Ddi Tth Pra Pso Neurospora crassa Prochlorococcus marinusPra, Phytophthora ramorum; Pso, Phytophthora sojae; Ncr,Au9.Cre12.g517400 Cme Ddi Tth Pra Pso Ncr Ath Hsa Cel Ota

  15. 1 / 212 / 11 / 2014 Valmet Power AB (previously Metso Power AB) is

    E-Print Network [OSTI]

    Ahrendt, Wolfgang

    ' for the pulp and paper industry. For improving their knowledge on evapo- ration and being able to produce in the pulp and paper industry - incrustations in black liquor evaporation. Valmet and the inventors applied at Chalmers. It was designed for the industrial needs of Valmet and instrumented to address the main technical

  16. Pedro de Castañeda y Nájera, Relación de la Jornada de Cíbola: acotaciones gramaticales y léxicas

    E-Print Network [OSTI]

    Craddock, Jerry R.

    2010-01-01

    de su opinion pusiesen en pra- | tica la buelta de la nueuamanuscrito se lee “pra- | tica” (CyN 130r5-6) por plática ‘

  17. The Magnetic Nature of Solar Flares E.R. Priest + and T.G. Forbes

    E-Print Network [OSTI]

    Priest, Eric

    , Oceans and Space, University of New Hampshire, Durham NH 03824, USA Abstract The main challenge turbulence, acceleration by direct electric #12;elds 1 #12; at the reconnection site, or di#11;usive shock an active region is much lower and so the eruptive speeds and electric #12;elds are much smaller, so

  18. * Corresponding author. Present address: Department of Oceanography, University of Hawai'i, MSB 610, 1000 Pope Road, Honolulu, HI 96822, USA. Tel.: (808) 956-7625; fax: (808) 956-9516.

    E-Print Network [OSTI]

    Hinch, Scott G.

    contaminants, such as anthropogenically produced CO , hydrocarbons and heavy metals (Wageman and Muir, 1984 estimate. Be derived estimates of vertical eddy di!usivity into summer surface waters ranged from 0.5 to 1 (Brooks, 1991). This semi-enclosed water mass is bordered by a heavily populated coastline and supports

  19. Ab initio calculation of the a3 u interaction potential

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    -workers [1] of Bose±Einstein condensation (BEC) for this system. In experiments, atomic densities are su

  20. Ab-initio pulsar magnetosphere: the role of general relativity

    E-Print Network [OSTI]

    Philippov, Alexander A; Tchekhovskoy, Alexander; Spitkovsky, Anatoly

    2015-01-01

    It has recently been demonstrated that self-consistent particle-in-cell simulations of low-obliquity pulsar magnetospheres in flat spacetime show weak particle acceleration and no pair production near the poles. We investigate the validity of this conclusion in a more realistic spacetime geometry via general-relativistic particle-in-cell simulations of the aligned pulsar magnetospheres with pair formation. We find that the addition of frame-dragging effect makes local current density along the magnetic field larger than the Goldreich-Julian value, which leads to unscreened parallel electric fields and the ignition of a pair cascade. When pair production is active, we observe field oscillations in the open field bundle which could be related to pulsar radio emission. We conclude that general relativistic effects are essential for the existence of pulsar mechanism in low obliquity rotators.

  1. Thermodynamics of water modeled using ab initio simulations

    E-Print Network [OSTI]

    Valéry Weber; D. Asthagiri

    2010-08-05

    We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal energy and hence also the excess entropy are not. Our work emphasizes the importance of thermodynamic characterization in assessing the quality of electron density functionals in describing liquid water and hydration phenomena.

  2. Ab initio Calculation of the np ? dy Radiative Capture Process

    E-Print Network [OSTI]

    Beane, Silas R.

    Lattice QCD calculations of two-nucleon systems are used to isolate the short-distance two-body electromagnetic contributions to the radiative capture process np ? d?, and the photo-disintegration processes ?[superscript ...

  3. Ab initio study of electron-phonon interaction in phosphorene

    E-Print Network [OSTI]

    Liao, Bolin

    The monolayer of black phosphorus, or “phosphorene,” has recently emerged as a two-dimensional semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited ...

  4. Engineering Science AB: Mechanical Rev. Aug 2014 1/3

    E-Print Network [OSTI]

    and Environmental Geomechanics · ES 173 ­ Intro to Electronic & Photonic Devices · ES 174 ­ Photonic & Electronic

  5. Multiferroic heterostructures for spin filter application - an ab initio study

    E-Print Network [OSTI]

    Borek, Stephan; Ebert, Hubert; Minár, Ján

    2015-01-01

    Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a variety of new materials have been introduced in recent years. A new class of promising spin-filter materials are represented by multiferroic systems, as both magnetic and electric ordering exist in these materials. We have investigated Fe/BaTiO3(001), which defines a prominent candidate due to its moderate spontaneous polarization, for spin filter applications calculating diffraction patterns for spin polarized electrons incident on the Fe surface. Motivated by the fact that spin polarized low energy electron diffraction is a powerful method for the determination of the properties of surfaces we investigated the influence of switching the BaTiO3 polarization on the exchange and spin orbit scattering as well as on reflectivity and figure of merit. This system obviously offers the possibility to realize a multiferroic spin filter and man...

  6. Ab-initio path integral techniques for molecules

    E-Print Network [OSTI]

    Daejin Shin; Ming-Chak Ho; J. Shumway

    2006-11-09

    Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path integral Monte Carlo is quite costly, we can extract many properties without explicitly calculating the electronic energies. We demonstrate how physically relevant quantities, such as bond-length, vibrational spectra, and polarizabilities of molecules may be sampled directly from the path integral simulation using Matsubura (temperature) Green's functions (imaginary-time correlation functions). These calculations on the hydrogen molecule are a proof-of-concept, designed to motivate new work on fixed-node path-integral calculations for molecules.

  7. Ab Initio Insights on the Shapes of Platinum Nanocatalysts

    E-Print Network [OSTI]

    Curtarolo, Stefano

    © 2011 American Chemical Society ABSTRACT Catalytic, chemical, optical, and electronic properties Carolina 27708, United States C atalysis plays a fundamental role in many fields of chemical and en- ergy of chemical reactions (i.e., to increase and re- duce the amounts of desirable and undesir- able products

  8. Thermodynamically constrained correction to ab initio equations of state

    SciTech Connect (OSTI)

    French, Martin; Mattsson, Thomas R.

    2014-07-07

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

  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

    2003-01-01

    stock extraction, [we have to look at]: pumping oil out of the ground; transporting crudestock or the basic building blocks of fuel. Petroleum and crude oil

  10. Information flow and causality as rigorous notions ab initio

    E-Print Network [OSTI]

    X. San Liang

    2015-03-29

    Information flow (or information transfer as may be called) the widely applicable general physics notion can be rigorously derived from first principles, rather than axiomatically proposed as an ansatz. Its logical association with causality and, particularly, the most stringent one-way causality, if existing, is firmly substantiated and stated as a fact in proved theorems. Established in this study are the information flows among the components of time-discrete mappings and time-continuous dynamical systems of arbitrary dimensionality, both deterministic and stochastic. They have been obtained explicitly in closed form, and all possess the property of causality, which reads: if a component, say $x_i$, has an evolutionary law independent of $x_j$, then the information flow from $x_j$ to $x_i$ vanishes. These results have been put to applications with benchmark systems, such as the Kaplan-Yorke map, the R\\"ossler system, the baker transformation, the H\\'enon map, and a stochastic potential flow. Besides recovering the properties as expected from the respective systems, some of the applications show that the information flow structure underlying a complex trajectory pattern could be tractable. For linear systems, the resulting remarkably concise formula asserts analytically that causation implies correlation, while correlation does not imply causation, resolving unambiguously the long-standing debate over causation versus correlation.

  11. Ab Initio Study of Nanostructures for Energy Storage 

    E-Print Network [OSTI]

    Cristancho Albarracin, Dahiyana

    2014-05-07

    with the size of the material and 2 nanostructures with different electronic properties can be self-assembled in order to create a multi-junction that adsorbs solar energy in a wider range of the visible spectrum. 1.2 Solar Cells Solar cells...……………………………………………………………………..xiii CHAPTER I INTRODUCTION ........................................................................................ 1 1.1 Advantages of Using Nanostructures in Energy Storage ......................................... 1 1.2 Solar Cells...

  12. Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques

    E-Print Network [OSTI]

    Sosonkina, Masha

    ) and experimental observables, such as energy levels and spec- tra. In this paper, we propose a design integrating the potential that describes the nucleon energy levels in the nucleus. In particular, NN and NNN interactions the theoretical and experimentally obtained energy levels for 49 Sc, where the initial version of the theory

  13. Accurate ab initio-based adiabatic global potential energy surface...

    Office of Scientific and Technical Information (OSTI)

    the double many-body expansion potential energy surface of larger nitrogenhydrogen containing systems. In turn, a preliminary theoretical study of the reaction N(sup...

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

    Office of Scientific and Technical Information (OSTI)

    Identifier: 1223713 Report Number(s): NETL-PUB-20049 Journal ID: ISSN 2296-665X Resource Type: Journal Article Resource Relation: Journal Name: Frontiers in Environmental Science;...

  15. 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

    2003-01-01

    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

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

    SciTech Connect (OSTI)

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

    2012-11-28

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

  17. Constitutive modeling of fused deposition modeling acrylonitrile butadiene styrene (ABS

    E-Print Network [OSTI]

    Mamadapur, Monish Shivappa

    2009-05-15

    Fused deposition modeling is a rapid prototyping process that is widely used to create prototypes. Acrylonitrile butadiene styrene is the most widely used material for fused deposition modeling. The parts are fabricated ...

  18. Ab initio estimates of the size of the observable universe

    SciTech Connect (OSTI)

    Page, Don N., E-mail: profdonpage@gmail.com [Department of Physics, 4-183 CCIS, University of Alberta, Edmonton, Alberta T6G 2E1 Canada (Canada)

    2011-09-01

    When one combines multiverse predictions by Bousso, Hall, and Nomura for the observed age and size of the universe in terms of the proton and electron charge and masses with anthropic predictions of Carter, Carr, and Rees for these masses in terms of the charge, one gets that the age of the universe should be roughly the inverse 64th power, and the cosmological constant should be around the 128th power, of the proton charge. Combining these with a further renormalization group argument gives a single approximate equation for the proton charge, with no continuous adjustable or observed parameters, and with a solution that is within 8% of the observed value. Using this solution gives large logarithms for the age and size of the universe and for the cosmological constant that agree with the observed values within 17%.

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

    E-Print Network [OSTI]

    Fan, Shanhui

    improvement and cost reduction in practical solar cells.1,2 With the emergence of nanotechnology substantial bandwidths. Broader context Commercial solar cells use light trapping to maximize solar absorption optics. This limit could be surpassed in nanostructured solar cells, however, typically only for limited

  20. Ab initio NMR Chemical Shift Calculations for Biomolecular Systems

    E-Print Network [OSTI]

    , the chemical shift describes the dependence of nuclear magnetic energy levels on the electronic environment nuclear magnetic shielding tensor as mixed derivatives of the energy E with respect to an external between nuclei placed in different molecular environments. This means that the chemical shift is sensitive

  1. R.H. Ottewill A.B. Schofield

    E-Print Network [OSTI]

    Schofield, Andrew B.

    -[butylmethacrylate] particles as the host material and poly-[styrene] particles for engulf- ment. Initially, anionic poly-[styrene occurred. Key words Engulfment ­ interfacial energy ­ heterocoagulation ­ Poly- [styrene] ­ Poly to be engulfed were poly-(styrene), PS, prepared by an emulsion polym

  2. 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

    2003-01-01

    in diesel engines, and diesel hybrid electric vehicles Theregasoline hybrid electric vehicles and diesel vehicles [gasoline hybrid electric vehicles, fuel cells in diesel,

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

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

    2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting es058bedrov2012p.pdf More Documents & Publications High...

  4. Ab-initio simulation of novel solid electrolytes

    E-Print Network [OSTI]

    Richards, William D. (William Davidson)

    2014-01-01

    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 ...

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

    SciTech Connect (OSTI)

    Hoppe, Sandra; Müller, Stefan; Michl, Anja; Weissmüller, Jörg

    2014-08-21

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

  6. AB AN-A AN-N ProportionCorrect

    E-Print Network [OSTI]

    Maddox, W. Todd

    of Recall and Familiarity During Category Learning Marissa A. Gorlick*, David M. Schnyer, Neda Abdul

  7. Aggregate Building Simulator (ABS) Methodology Development, Application, and User Manual

    SciTech Connect (OSTI)

    Dirks, James A.; Gorrissen, Willy J.

    2011-11-30

    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.

  8. Ab initio nuclear structure from lattice effective field theory

    SciTech Connect (OSTI)

    Lee, Dean

    2014-11-11

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

  9. An ab-initio analysis of bimetallic oligoaniline molecular junctions 

    E-Print Network [OSTI]

    Wang, Michael Wei-Lueng

    2007-09-17

    The electron transport characteristics of Oligoaniline molecular junctions terminated with thiol-ends are analyzed with the density functional theory and the Green's function approach. The molecular junction consists of ...

  10. Thermopower of Molecular Junctions: An ab Initio Study

    E-Print Network [OSTI]

    Baranger, Harold U.

    voltage or vice versa1 smight provide an alternative avenue for meeting future energy needs if its and PBE0 energy functionals. Systematic good agreement between theory and experiment is obtained; indeed and promising approach.6-14 In these devices, the electrodes' Fermi energy can be located very close

  11. ,,Wissen, das sich nicht tglich ver-mehrt, nimmt ab."

    E-Print Network [OSTI]

    Oldenburg, Carl von Ossietzky Universität

    europäischen Hochschulen, die sich die Erforschung Erneuerbarer Energien zur zentralen Zukunftsaufgabe machten-Stand ihre Forschungen auf dem Gebiet Erneuer- bare Energien und Energieeffizienz dar. Außerdem wird das

  12. Shallow Impurity Level Calculations in SemiconductorsUsingAb...

    Office of Scientific and Technical Information (OSTI)

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

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

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

    Molecular Dynamics Simulation Studies of Electrolytes and ElectrolyteElectrode Interfaces Molecular dynamics simulation studies of electrolytes and electrolyteelectrode...

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

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration wouldMass mapSpeeding access toOctober 1996Technologies /JuneOperatingBusiness Operations »and

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankADVANCED MANUFACTURING OFFICESpecialAPPENDIX F Wetlandsof Energy ModelSEI LayerManufactured

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankADVANCED MANUFACTURING OFFICESpecialAPPENDIX F Wetlandsof Energy ModelSEI

  17. Gallivare PhotoVoltaic 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 on Google Bookmark EERE: Alternative Fuels Data Center Home Page on QA:QA J-E-1 SECTION J APPENDIX E LISTStar2-0057-EA Jump to:ofEnia SpAFlexStock CoGTO HomeGaiatech Fuels

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

    Office of Legacy Management (LM)

    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 Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefield Municipal Gas &SCE-SessionsSouthReport for the

  19. Ab Initio Calculations of Even Oxygen Isotopes with Chiral

    Office of Scientific and Technical Information (OSTI)

    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 Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefield MunicipalTechnicalInformation4563 LLNL(TechnicalentanglementsScience andSciTech Connect

  20. Ab initio multireference in-medium similarity renormalization group

    Office of Scientific and Technical Information (OSTI)

    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 Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefield MunicipalTechnicalInformation4563 LLNL(TechnicalentanglementsScience4He+n+nSciTech

  1. Microsoft Word - Ayik_talk_abs_Mar2011

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete and realisticQuarterStochastic Mean-Field Approach For

  2. Microsoft Word - S-Lee_absMarch11

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana Cox (803) TO:1 of5 RPI L35

  3. Microsoft Word - Wada_talk_abs_Feb2011

    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: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 Outreach Home Room NewsInformationJessework uses concrete7 Assessment ofLana Cox (803)7-3373Mystery of 9

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

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious Rank EERE: Alternative Fuelsof EnergyAprilEnergy EEREPlateau Training SystemDepartment of Energy

  5. Radiocarbon evidence indicates that migrants introduced farming to Britain Mark Collard a,b,*, Kevan Edinborough a,b

    E-Print Network [OSTI]

    Studies, Department of Archaeology, Simon Fraser University, Burnaby, British Columbia, Canada b AHRC- carbon dates to estimate changes in population density between 8000 and 4000 cal BP. We found evidence one of the most contentious issues in European prehistory despite nearly a century of research

  6. 7th Workshop on Risk Informed Regulation and Safety Culture ...

    Energy Savers [EERE]

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

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

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

    Updates on the Performance and Risk Assessment Community of Practice (P&RA CoP) Status Updates on the Performance and Risk Assessment Community of Practice (P&RA CoP) Ming Zhu,...

  8. Microsoft PowerPoint - 0 Ming Zhu

    Office of Environmental Management (EM)

    Status Updates on the Performance and Risk Assessment Community of Practice (P&RA CoP) P&RA CoP Technical Exchange Meeting Las Vegas, NV December 11-12, 2014 Ming Zhu, Ph.D., PE,...

  9. Interagency Performance and Risk Assessment Community of Practice...

    Energy Savers [EERE]

    Interagency Performance and Risk Assessment Community of Practice (P&RA CoP) Charter Interagency Performance and Risk Assessment Community of Practice (P&RA CoP) Charter Charter...

  10. The 10,000-year debate

    SciTech Connect (OSTI)

    Wilson, J.R.

    1996-08-01

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

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

    SciTech Connect (OSTI)

    Fang, C.? M.; Biswas, Koushik

    2015-07-22

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

  12. In-ight annihilation during positron channeling A.W. Hunt a,b,*, D.B. Cassidy a,b

    E-Print Network [OSTI]

    Golovchenko, Jene A.

    , Alexandria 21544, Egypt d Norwegian Defense Research Establishment, 2027 Kjeller, Norway e Department-free electron gas [14,15]. It has also been suggested th

  13. Ab Initio Molecular Dynamics Bull. Korean Chem. Soc. 2003, Vol. 24, No. 6 1 Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas. For the former, the electronic structure calculation is fully converged in the Born-Oppenheimer (clamped nuclei is needed for integrating the equations of motion, it is computed "on the fly" using electronic structure

  14. M353 Hw 1 (S. Zhang) 0.2, 0.3 0. 0.2: 1ab, 2ab, 3abc, 5, 6, 7cde

    E-Print Network [OSTI]

    Zhang, Shangyou

    -51 + 2-52 + 2-54 )) - 1 (b)(1 + (2-51 + 2-52 + 2-60 )) - 1 ans: (a) Note 1 + = 1 if 2-53 . (but/8 in the binary form. ans: 1 8 (×2)(whole) (fraction) ¨ r 0 1/4 ¨ r 0 1/2 ¨ r 1 0 d d d d 1 8 = .0012 2. (0.2:6) Find the first 15 bits in the binary representation of e. ans: e = 2.718281828 = 2 + .718281828 2 (/2

  15. The parallel system for integrating impact models and sectors (pSIMS) Joshua Elliott a,b,*, David Kelly a,b

    E-Print Network [OSTI]

    : Climate change impacts, adaptation, and vulnerabilities (VIA) Parallel computing Data processing c Columbia University Center for Climate Systems Research, 2880 Broadway, NY, NY 10025, USA d is planned for 2014. 1. Introduction Understanding the vulnerability of human society to climate change

  16. M353 Hw 2 (S. Zhang) 1.1, 1.2, 1.4 0. 1.1: 2ab, 4ab, 5

    E-Print Network [OSTI]

    Zhang, Shangyou

    = -0.875 i a, f(a) c, f(c) b, f(b) 0 -1, 0.158 -0.5, -2.47 0, -5 1 -1, 0.158 -0.75, -1.18 -0.5, -2.47 2 -1, 0.158 -0.875 -0.75, -1.18 2. (1.1:5) Find an interval of length one that contains a root. x4 = x3 (r) = 27 ei+1 e2 i M = f (r) 2f (r) = 2 We have a quadratic convergence. For r = 1: f (r) = 0 (m > 1

  17. Thermodynamic and mechanical properties of TiC from ab initio calculation

    SciTech Connect (OSTI)

    Dang, D. Y.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China)

    2014-07-21

    The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature, while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.

  18. Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations

    E-Print Network [OSTI]

    Pohl, Karsten

    , University of New Hampshire, Durham, New Hampshire 03824, USA 2Institute for Storage Ring Facilities

  19. ORACLE: Mobility control in wireless sensor and actor networks Kaoru Ota a,b,

    E-Print Network [OSTI]

    Shen, Xuemin "Sherman"

    as energy suppliers to recharge energy in the battery of deployed sensors. Another category includes

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

    E-Print Network [OSTI]

    Wang, Zhong L.

    and high colora- tion efficiency13­16 that make them suitable for a variety of applica- tions such as smart windows, electronic billboards, as well as displays of portable and flexible devices including smart cards diagrams of self-powered EC systems. The power source unit has an NG and a full-wave bridge for recti

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

    SciTech Connect (OSTI)

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

    2012-06-22

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

  2. Clean Development Mechanism agricultural methodologies could help California to achieve AB 32 goals

    E-Print Network [OSTI]

    Dinar, Ariel; Larson, Donald F; Frisbie, J. Aapris

    2012-01-01

    KC. 2000. Soil carbon sequestration and land use change:for enhancing carbon sequestration. Climatic Change 80:5–researched the carbon sequestration potential of planting

  3. Image formation modeling in cryo-electron microscopy Milos Vulovic a,b

    E-Print Network [OSTI]

    van Vliet, Lucas J.

    of structural de- tail that can be obtained by cryo-EM is largely limited by specimen heterogeneity dam- age which limits the integrated electron flux that can be used, resulting in a poor signal

  4. Engineering Science AB: Engineering Physics Rev. September 2014 1/3

    E-Print Network [OSTI]

    & Climate ES 132 ­ Intro to Meteorology & Climate ES 162 ­ Hydrology and Environmental Geomechanics Select

  5. Engineering Sciences AB ESE Track Rev. Jan 2015 1/4

    E-Print Network [OSTI]

    Toxicology ES 162 ­ Hydrology & Environmental Geomechanics ES 163 ­ Pollution Control in Aquatic Ecosystems

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

    SciTech Connect (OSTI)

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

    2012-04-23

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

  7. Monoamine oxidase A and A/B knockout mice display autistic-like features

    E-Print Network [OSTI]

    Bortolato, Marco; Godar, Sean C.; Alzghoul, Loai; Zhang, Junlin; Darling, Ryan D.; Simpson, Kimberly L.; Bini, Valentina; Chen, Kevin; Wellman, Cara L.; Lin, Rick C. S.; Shih, Jean C.

    2013-05-01

    Converging lines of evidence show that a sizable subset of autism-spectrum disorders (ASDs) is characterized by increased blood levels of serotonin (5-hydroxytryptamine, 5-HT), yet the mechanistic link between these two phenomena remains unclear...

  8. Correlated chemostratigraphy of Mn-carbonate microbialites (rkt, Hungary) Mrta Polgri a,b,

    E-Print Network [OSTI]

    Mojzsis, Stephen J.

    ) microbialites at the Úrkút black shale-hosted manganese carbonate ore body (central Hungary) is described microbialites mostly behaved as an open system during deposition of black shale under early diagenetic reduction under an oxic water column; more equant types occur at the contact zone of black shale and Mn

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

    SciTech Connect (OSTI)

    Wixom, Ryan R.; Mattsson, Ann Elisabet

    2013-10-01

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

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

    E-Print Network [OSTI]

    softening process in the U.S. is based on ion ex- change, which requires charged polymer resin beads known as lime softening, adds lime to hard water to precipitate calcium ions as calcium carbonate

  11. Preparation of poly(L-lactide) and its application in bioelectrochemistry W. Zheng a,b

    E-Print Network [OSTI]

    Zheng, Yufeng

    , Harbin 150001, China b Department of Advanced Materials and Nanotechnology, College of Engineering(L-lactide) Hemoglobin Direct electron transfer Electrocatalysis Hydrogen peroxide a b s t r a c t Biocompatible poly solution (PBS) were obtained at the Hb-PLA film modified GC elec- trode. The apparent heterogeneous

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

    Office of Scientific and Technical Information (OSTI)

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

  13. How California Came to Pass AB 32, the Global Warming Solutions Act of 2006

    E-Print Network [OSTI]

    Hanemann, W. Michael

    2007-01-01

    renewable energy, reducing emissions from truck stops and ports, using their combined purchasing power to

  14. Ab initio screening of lithium diffusion rates in transition metal oxide cathodes for lithium ion batteries

    E-Print Network [OSTI]

    Moore, Charles J. (Charles Jacob)

    2012-01-01

    A screening metric for diffusion limitations in lithium ion battery cathodes is derived using transition state theory and common materials properties. The metric relies on net activation barrier for lithium diffusion. ...

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

    SciTech Connect (OSTI)

    Abiona, Adurafimihan A.; Kemp, Williams; Timmers, Heiko [School of Physical, Environmental and Mathematical Sciences, The University of New South Wales, UNSW Canberra, PO Box 7916, Canberra BC 2610 (Australia)

    2014-02-21

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

  16. Unraveling topography around subduction zones from laboratory models Laurent Husson a,b,

    E-Print Network [OSTI]

    Husson, Laurent

    that may locally exceed the (iso)static contributions. The viscous dissipation of the energy in and around of the plates is alternatively fixed to (fixed mode) and freed from (free mode) the end wall of the tank. Both

  17. Potential DOC production from size-fractionated Arctic tundra soils Chunhao Xu a,b

    E-Print Network [OSTI]

    Guo, Laodong

    and available for biogeochemical cycling through coastal erosion (Rachold et al., 2000; Guo et al., 2004 of Alaska Fairbanks, Fairbanks, AK 99775, USA b International Arctic Research Center, University of Alaska Permafrost Alaska Soil organic carbon (SOC) accumulated inthe Arctic regions has beensubject to impacts

  18. Discrete Mathematics and Theoretical Computer Science AB(DMCS), 2003, 3142 Cellular Automata for Simulating Molecular

    E-Print Network [OSTI]

    Rasmussen, Steen

    for Simulating Molecular Self-Assembly Martin Nilsson and Steen Rasmussen Los Alamos National Laboratory, Los Alamos, NM 87545, USA. We present a lattice gas technique for simulating molecular self-assembly micelles is formed. Keywords: Cellular Automata, Lattice Gas, Molecular Self-Assembly, Statistical

  19. A comparison of AB diblock and ABA triblock copolymers of polystyrene and polyferocenylsilane for nanolithography applications

    E-Print Network [OSTI]

    Ybarra, Juan Carlos

    2012-01-01

    Block coopolymers(BCP) have become of interest in the pursuit novel methods of nanolithography. Their ability to self-assembly into periodic geometries with nanoscale feature sizes makes them attractive as etching masks ...

  20. A practical guide to microfluidic perfusion culture of adherent mammalian Lily Kim,ab

    E-Print Network [OSTI]

    Voldman, Joel

    , and controlled application of mechanical forces exerted via fluid flow. There are many challenges to designing, which affects cellular phenotypes.2,8 Laminar flow in microfluidic systems enables the controlled published as an Advance Article on the web 11th May 2007 DOI: 10.1039/b704602b Culturing cells