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1

Superdi usivity for a Brownian polymer in a continuous Gaussian environment  

E-Print Network [OSTI]

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

Viens, Frederi G.

2

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

E-Print Network [OSTI]

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

3

Certification plan for safety and PRA codes  

SciTech Connect (OSTI)

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

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

1990-05-01T23:59:59.000Z

4

Certification plan for safety and PRA codes  

SciTech Connect (OSTI)

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

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

1990-05-01T23:59:59.000Z

5

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

SciTech Connect (OSTI)

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.

Curtis Smith; Steven Prescott; Tony Koonce

2014-04-01T23:59:59.000Z

6

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

SciTech Connect (OSTI)

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.

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

1990-01-01T23:59:59.000Z

7

Review of transient initiator frequencies of a BWR PRA  

SciTech Connect (OSTI)

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

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

1985-01-01T23:59:59.000Z

8

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

Energy Savers [EERE]

an enduring data and modeling resource to minimize duplication of effort across DOE and train future generation of PA professionals In late 2013, the group was broadened as P&RA...

9

E-Print Network 3.0 - ab5 ab6 ab7 Sample Search Results  

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

search results for: ab5 ab6 ab7 Page: << < 1 2 3 4 5 > >> 1 HEURISTIC SEARCH FOR HAMILTON CYCLES Summary: , (ab)7c((ab)8cb)2(ab)2ac(ab)5ac(ba)6c(ab)2c (ab)3ac(ba)2c(ab)6ca(ba)...

10

PRA Anoplophora chinensis, Plant Protection Service, Wageningen, The Netherlands, September 2008 1 Pest Risk Analysis  

E-Print Network [OSTI]

PRA Anoplophora chinensis, Plant Protection Service, Wageningen, The Netherlands, September 2008 1, Wageningen, The Netherlands, September 2008 2 European and Mediterranean Plant Protection Organisation Franck Hérard Plant Protection Service, P.O. Box 9102, 6700 HC Wageningen, The Netherlands Plant

11

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

SciTech Connect (OSTI)

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

Sharp, D.A.

1988-03-21T23:59:59.000Z

12

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

SciTech Connect (OSTI)

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.

Curtis Smith

2013-09-01T23:59:59.000Z

13

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

SciTech Connect (OSTI)

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.

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

2013-06-01T23:59:59.000Z

14

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

SciTech Connect (OSTI)

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

Not Available

2004-09-01T23:59:59.000Z

15

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

SciTech Connect (OSTI)

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.

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

2011-03-01T23:59:59.000Z

16

DOE safety goals comparison using NUREG-1150 PRA (probabilistic risk assessment) methodology  

SciTech Connect (OSTI)

A full-scope Level 3 probabilistic risk assessment (PRA) including external events has been performed for N Reactor, a US Department of Energy (DOE) Category A production reactor. This four-year, multi-million dollar task was a joint effort by Westinghouse Hanford Company, Science Applications International Corporation (SAIC), and Sandia National Laboratories (SNL). Technical lead in external events and NUREG-1150 methodology was provided by SNL. SAIC led the effort in the Level 1 analysis for the internally initiated events. Westinghouse Hanford supported the task in many key areas, such as data collection and interpretation, accident progression, system interaction, human factor analyses, expert elicitation, peers review, etc. The main objective of this Level 3 PRA are to assess the risks to the public and onsite workers posed by the operation of N Reactor, to identify modifications to the plant that could reduce the overall risk, and to compare those risks to the proposed DOE and Nuclear Regulatory Commission (NRC) quantitative safety goals. This paper presents the methodology adopted by Westinghouse Hanford and SNL for estimating individual health risks, and the comparison of the N Reactor results and DOE quantitative nuclear safety guidelines. This paper is devoted to DOE quantitative safety guidelines interpretation and comparison; the NRC safety objectives are also presented in order to compare N Reactor results to commercial nuclear power plants included in the NUREG-1150 study. 7 refs., 7 tabs.

Wang., O.S.; Zentner, M.D.; Rainey, T.E.

1990-06-01T23:59:59.000Z

17

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

E-Print Network [OSTI]

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

18

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

SciTech Connect (OSTI)

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

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

1985-01-01T23:59:59.000Z

19

AB Space Engine  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2008-03-02T23:59:59.000Z

20

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

E-Print Network [OSTI]

PoS(PRA2009)028 The ATLAS Survey of the CDFS and ELAIS-S1 Fields Emil Lenc, Ray Norris Australia Telescope National Facility E-mail: Emil.Lenc@csiro.au, Ray.Norris@csiro.au Andrew Hopkins, Rob Sharp Anglo of Sydney E-mail: krandall@physics.usyd.edu.au The first phase of the ATLAS (Australia Telescope Large Area

Norris, Ray

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

The use of PRA (Probabilistic Risk Assessment) in the management of safety issues at the High Flux Isotope Reactor  

SciTech Connect (OSTI)

The High Flux Isotope reactor (HFIR) is a high performance isotope production and research reactor which has been in operation at Oak Ridge National Laboratory (ORNL) since 1965. In late 1986 the reactor was shut down as a result of discovery of unexpected neutron embrittlement of the reactor vessel. In January of 1988, a level 1 Probabilistic Risk Assessment (PRA) (excluding external events) was published as part of the response to the many reviews that followed the shutdown and for use by ORNL to prioritize action items intended to upgrade the safety of the reactor. A conservative estimate of the core damage frequency initiated by internal events for HFIR was 3.11 {times} 10{sup {minus}4}. In June 1989 a draft external events initiated PRA was published. The dominant contributions from external events came from seismic, wind, and fires. The overall external event contribution to core damage frequency is about 138% of the internal event initiated contribution and is dominated by wind initiators. The PRA has provided a basis for the management of a wide range of safety and operation issues at the HFIR. 3 refs., 4 figs., 2 tabs.

Flanagan, G.F.

1990-01-01T23:59:59.000Z

22

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

SciTech Connect (OSTI)

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

Dana L. Kelly; Nathan O. Siu

2010-06-01T23:59:59.000Z

23

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

SciTech Connect (OSTI)

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

Robert Youngblood

2010-06-01T23:59:59.000Z

24

AB Levitator and Electricity Storage  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2007-03-01T23:59:59.000Z

25

Thermonuclear Reflect AB-Reactor  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2008-03-26T23:59:59.000Z

26

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 Home5b9fcbce19 No revision hasInformation Earth's HeatMexico: Energy Resources JumpMicrelBirds JumpMilner DamMinesto AB Jump to:

27

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 Home5b9fcbce19 No revisionEnvReviewNonInvasiveExplorationUT-g GrantAtlas (PACA Region - France)SolarHub JumpUKSolastaSolibro AB Jump

28

Erythema ab igne: evolving technology, evolving presentation  

E-Print Network [OSTI]

manifestations of modern technology use. J Cutan Med SurgErythema ab igne: evolving technology, evolving presentationheaters, as in our case. As technology changes, so does the

Kesty, Katarina; Feldman, Steven R

2014-01-01T23:59:59.000Z

29

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

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

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

30

ccsd00002004, Di usivity induced by vortex-like coherent  

E-Print Network [OSTI]

of controlled thermonuclear fusion research [1, 2, 3, 4, 5]. These structures deserve a special interest

31

abs: Topics by E-print Network  

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

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

32

Ab Initio Study of Polonium  

SciTech Connect (OSTI)

Polonium is the only element with a simple cubic (sc) crystal structure. Atoms in solid polonium sit at the corners of a simple cubic unit cell and no where else. Polonium has a valence electron configuration 6s{sup 2}6p{sup 4} (Z = 84). The low temperature {alpha}-phase transforms into the rhombohedral (trigonal) {beta} structure at {approx}348 K. The sc {alpha}-Po unit cell constant is a = 3.345 A. The beta form of polonium ({beta}-Po) has the lattice parameters, a{sub R} = 3.359 A and a rhombohedral angle 98 deg. 13'. We have performed an ab initio electronic structure calculation by using the density functional theory. We have performed the calculation with and without spin-orbit (SO) coupling by using both the LDA and the GGA for the exchange-correlations. The k-points in a simple cubic BZ are determined by R (0.5, 0.5, 0.5), {gamma} (0, 0, 0), X (0.5, 0, 0), M (0.5, 0.5, 0) and {gamma} (0, 0, 0). Other directions of k-points are {gamma} (0, 0, 0), X (0.5, 0, 0), R (0.5, 0.5, 0.5) and {gamma} (0, 0, 0). The SO splittings of p states at the {gamma} point in the GGA+SO scheme for {alpha}-Po are 0.04 eV and 0.02 eV while for the {beta}-Po these are 0.03 eV and 0.97 eV. We have also calculated the vibrational spectra for the unit cells in both the structures. We find that exchanging of a Po atom by Pb atom produces several more bands and destabilizes the {beta} phase.

Zabidi, Noriza Ahmad; Kassim, Hasan Abu; Shrivastava, Keshav N. [Department of Physics, University of Malaya Kuala Lumpur, 50603 (Malaysia)

2008-05-20T23:59:59.000Z

33

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

SciTech Connect (OSTI)

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

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

1994-10-01T23:59:59.000Z

34

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

E-Print Network [OSTI]

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

Hong, Deog Ki

35

Biomedical Engineering AB Track Rev. October 2012 1/2  

E-Print Network [OSTI]

Biomedical Engineering AB Track Rev. October 2012 1/2 Plan of Study for the Biomedical or summer project resulting in a significant written report _______ #12;Biomedical Engineering AB Track Rev

36

Light-emitting diode development on polar and non-polar GaN substrates C. Wetzel a,b,, M. Zhu a,b  

E-Print Network [OSTI]

,b , J. Senawiratne a,b , T. Detchprohm a,b , P.D. Persans b , L. Liu c , E.A. Preble c , D. Hanser c

Wetzel, Christian M.

37

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 Office of Inspector GeneralDepartmentAUDIT REPORTOpenWende NewSowitec do BrasilGmbH JumpVeronagestWKScandinavia AB Jump

38

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 Home5b9fcbce19 NoPublic Utilities Address: 160 East 300AlgoilEnergyElectric Coop Corp Place:ArmaecArmyArontis Solar Concentrator AB

39

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

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

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

40

Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic...  

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

Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide. Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide. Abstract: The thermal...

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While these samples are representative of the content of NLEBeta,
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to obtain the most current and comprehensive results.


41

Micro -Thermonuclear AB-Reactors for Aerospace  

E-Print Network [OSTI]

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).

Alexander Bolonkin

2007-01-08T23:59:59.000Z

42

Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques  

E-Print Network [OSTI]

Integration of Ab Initio Nuclear Physics Calculations with Optimization Techniques Masha Sosonkina1 into the field of nuclear physics calculations where the objective functions are very complex and computationally the ab initio nuclear physics code MFDn and the VTDIRECT95 code for derivative-free op- timization. We

Sosonkina, Masha

43

ab initio nuclear: Topics by E-print Network  

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

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

44

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

E-Print Network [OSTI]

Engineering Science ­ AB: Electrical Rev. Aug 2014 1/3 Plan of Study for the Electrical Engineering Track of AB Engineering Science Concentration Effective for Students Declaring the Concentration half courses AP 50a ­ Physics as a Foundation for Science & Engineering 1 (or PS 12a, Physics 15a or 16

45

ab initio dynamics: Topics by E-print Network  

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

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

46

1 -SUBTIDAL 2 -INTERTIDAL RB ROCK UB UNCONSOLIDATED AB AQUATIC BED RF -REEF OW -OPEN WATER/ AB AQUATIC BED RF REEF RS ROCKY SHORE US -UNCONSOLIDATED  

E-Print Network [OSTI]

M - MARINE 1 - SUBTIDAL 2 - INTERTIDAL RB ­ ROCK UB ­ UNCONSOLIDATED AB ­ AQUATIC BED RF - REEF OW - OPEN WATER/ AB ­ AQUATIC BED RF­ REEF RS ­ ROCKY SHORE US - UNCONSOLIDATED BOTTOM BOTTOM Unknown Bottom ­ UNCONSOLIDATED AB ­ AQUATIC RF ­ REEF OW - OPEN WATER/ AB ­ AQUATIC RF­ REEF SB ­ STREAMBED RS - ROCKY US

Gray, Matthew

47

High Speed AB-Solar Sail  

E-Print Network [OSTI]

The Solar sail is a large thin film used to collect solar light pressure for moving of space apparatus. Unfortunately, the solar radiation pressure is very small about 9 mkN/sq.m at Earth's orbit. However, the light force significantly increases up to 0.2 - 0.35 N/sq.m near the Sun. The author offers his research on a new revolutionary highly reflective solar sail which flyby (after special maneuver) near Sun and attains velocity up to 400 km/sec and reaching far planets of the Solar system in short time or enable flights out of Solar system. New, highly reflective sail-mirror allows avoiding the strong heating of the solar sail. It may be useful for probes close to the Sun and Mercury and Venus. Key words: AB-solar sail, highly reflective solar sail, high speed propulsion.

Bolonkin, A

2007-01-01T23:59:59.000Z

48

High Speed AB-Solar Sail  

E-Print Network [OSTI]

The Solar sail is a large thin film used to collect solar light pressure for moving of space apparatus. Unfortunately, the solar radiation pressure is very small about 9 mkN/sq.m at Earth's orbit. However, the light force significantly increases up to 0.2 - 0.35 N/sq.m near the Sun. The author offers his research on a new revolutionary highly reflective solar sail which flyby (after special maneuver) near Sun and attains velocity up to 400 km/sec and reaching far planets of the Solar system in short time or enable flights out of Solar system. New, highly reflective sail-mirror allows avoiding the strong heating of the solar sail. It may be useful for probes close to the Sun and Mercury and Venus. Key words: AB-solar sail, highly reflective solar sail, high speed propulsion.

A. Bolonkin

2007-01-08T23:59:59.000Z

49

Set To Save *and* AB 811Set To Save and AB 811 Energy Independence Program (EIP)gy p g ( )  

E-Print Network [OSTI]

; download documents. 5) Strongly suggest a energy survey/audit. 6) Proactively call/e-mail to updateSet To Save *and* AB 811Set To Save and AB 811 Energy Independence Program (EIP)gy p g ( ) Lessons, Office of Energy ManagementPatrick Conlon, Director, Office of Energy Management 73-710 Fred Waring Drive

Kammen, Daniel M.

50

E-Print Network 3.0 - ab initio quantum Sample Search Results  

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

codes. HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ... Source: Southern California, University of -...

51

E-Print Network 3.0 - ab initio atomistic Sample Search Results  

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

the Earobes the Ear Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio...

52

E-Print Network 3.0 - ab initio energy Sample Search Results  

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

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

53

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

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

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

54

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

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

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

55

E-Print Network 3.0 - ab initio ci Sample Search Results  

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

results for: ab initio ci Page: << < 1 2 3 4 5 > >> 1 New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction...

56

Ab initio calculation of the Hoyle state  

E-Print Network [OSTI]

The Hoyle state plays a crucial role in the hydrogen burning of stars heavier than our sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle [1] as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago [2,3], nuclear theorists have not yet uncovered the nature of this state from first principles. In this letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy. These lattice simulations provide insight into the structure of this unique state and new clues as to the amount of fine-tuning needed in nature for the production of carbon in stars.

Evgeny Epelbaum; Hermann Krebs; Dean Lee; Ulf-G. Meißner

2011-01-13T23:59:59.000Z

57

New AB-Thermonuclear Reactor for Aerospace  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2007-06-14T23:59:59.000Z

58

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

E-Print Network [OSTI]

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

59

ab vattenburna utslaepp: Topics by E-print Network  

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

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

60

ab initto determination: Topics by E-print Network  

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

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

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
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to obtain the most current and comprehensive results.


61

abs alkyl benzenesulfonates: Topics by E-print Network  

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

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

62

aircraft ab prib: Topics by E-print Network  

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

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

63

ab inition calcultaions: Topics by E-print Network  

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

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

64

ab binding alters: Topics by E-print Network  

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

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

65

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

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

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

66

OpenAtom -- Ab initio molecular dynamics package  

SciTech Connect (OSTI)

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

Roberto Car

2008-01-01T23:59:59.000Z

67

ab initio dynamic: Topics by E-print Network  

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

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

68

Ab initio molecular dynamics simulations of low energy recoil...  

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

of low energy recoil events in ceramics . Ab initio molecular dynamics simulations of low energy recoil events in ceramics . Abstract: The recent progress in the use of large-scale...

69

Simplest AB-Thermonuclear Space Propulsion and Electric Generator  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2007-01-19T23:59:59.000Z

70

BNL-68198-AB COMPILATION OF INVENTORIES OF INDUSTRIAL EMISSIONS  

E-Print Network [OSTI]

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

71

Multiple time step integrators in ab initio molecular dynamics  

SciTech Connect (OSTI)

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

Luehr, Nathan; Martínez, Todd J. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States) [Department of Chemistry, Stanford University, Stanford, California 94305 (United States); The PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Markland, Thomas E. [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)] [Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

2014-02-28T23:59:59.000Z

72

Ab Frhjahr 2009 startet hier der Bau von sechs Offshore-  

E-Print Network [OSTI]

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

Vollmer, Heribert

73

POLITICAL ECONOMICS (ECO 215A-B). Instructor: Grard Roland  

E-Print Network [OSTI]

POLITICAL ECONOMICS (ECO 215A-B). Instructor: Gérard Roland This course is reorganized relative to previous years. I still make use a lot of the book by T. Persson and G. Tabellini "Political Economics analyzing the interaction between economic and political processes. However, I have reorganized the course

Sadoulet, Elisabeth

74

Contract NNS07AB21C Page 5 of 1478  

E-Print Network [OSTI]

#12;#12;#12;#12;Contract NNS07AB21C Page 5 of 1478 Request for Proposals Table of Contents PART 1.216.84) (Oct. 1996) B.3 Contract Funding (1852.232-81) (Jun. 1990) B.4 Target Cost Incentive Fee (52 E.1 List of Section E Clauses Incorporated by Reference E.2 Government Contract Quality Assurance

Christian, Eric

75

Heat transfer in proteinwater interfaces Anders Lervik,ab  

E-Print Network [OSTI]

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

Kjelstrup, Signe

76

Ab initio theory of planetary materials Artem R. Oganov*, I  

E-Print Network [OSTI]

) density (r), and pressure (P) as a function of depth. Seismic tomography gives 3D-variations of seismicAb initio theory of planetary materials Artem R. Oganov*, I , G. David PriceII and Sandro Scandolo and Neptune), referring the reader to an excellent book [1] for more details. Internal structure For the Earth

Oganov, Artem R.

77

Study of Ab? T?lib al-Makk?   

E-Print Network [OSTI]

The aims of this thesis are to evaluate the present status of scholarship on Ab? T?lib al-Makk? (d. 386/996) and to expand the basis of further research on him by analysing him in a multi-dimensional way. This study ...

Yazaki, Saeko

2010-06-30T23:59:59.000Z

78

Nitrogen Contamination in Elastic Neutron Scattering Songxue Chi,ab  

E-Print Network [OSTI]

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

Lynn, Jeffrey W.

79

ab initio infrared: Topics by E-print Network  

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

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

80

AB-INITIO STUDY OF STRUCTURE AND DYNAMICAL  

E-Print Network [OSTI]

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

Entel, P.

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
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We encourage you to perform a real-time search of NLEBeta
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81

AB IN STUDIO ART Suggested 4 Year Curriculum  

E-Print Network [OSTI]

Total 16 THIRD YEAR First semester Area Hours Second semester Area Hours ARST 3000/4000 M 3 ARST 3000 FOURTH YEAR First semester Area Hours Must Second semester Area Hours ARST 3000/4000 M 3 Submit ARST 3000AB IN STUDIO ART Suggested 4 Year Curriculum revised 09/11 First semester Area Hours Must Second

Arnold, Jonathan

82

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

E-Print Network [OSTI]

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

Alfè, Dario

2011-01-01T23:59:59.000Z

83

E-Print Network 3.0 - ab-initio software vasp Sample Search Results  

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

(VASP... of Colorado at Denver The basics of ABINIT and VASP ABINIT and Vienna Ab-initio Simulation Package (VASP... "Efficiency of ab-initio total energy ... Source: Knyazev,...

84

E-Print Network 3.0 - ab initio total-energy Sample Search Results  

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

our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w...

85

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

E-Print Network [OSTI]

1 AB 758 COMPREHENSIVE ENERGY EFFICIENCY PROGRAM FOR EXISTING RESIDENTIAL AND NONRESIDENTIAL 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

86

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

E-Print Network [OSTI]

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

Bushnell, Jim B

2007-01-01T23:59:59.000Z

87

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

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

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

88

E-Print Network 3.0 - ab initio algorithm Sample Search Results  

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

methods Protein Modeling Methods Ab initio methods: solution... molecular simulation Knowledge-based methods: homology modeling fold recogniion ... Source: Vaisman,...

89

E-Print Network 3.0 - ab initio x-ray Sample Search Results  

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

5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary: Perspectives Ab Initio calculations of electronic...

90

E-Print Network 3.0 - ab initio des Sample Search Results  

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

5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary: Perspectives Ab Initio calculations of electronic...

91

E-Print Network 3.0 - ab-thermonuclear space propulsion Sample...  

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

thermonuclear space propulsion Search Powered by Explorit Topic List Advanced Search Sample search results for: ab-thermonuclear...

92

Spin-orbit decomposition of ab initio wavefunctions  

E-Print Network [OSTI]

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.

Calvin W. Johnson

2014-09-25T23:59:59.000Z

93

Ab initio calculations of light-ion fusion reactions  

SciTech Connect (OSTI)

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.

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

2012-10-20T23:59:59.000Z

94

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

E-Print Network [OSTI]

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

Paparella, Francesco

95

Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes  

SciTech Connect (OSTI)

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).

Draayer, Jerry P [Louisiana State University

2014-09-28T23:59:59.000Z

96

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]

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

Oak Ridge National Laboratory

97

Shock compression response of magnetic nanocomposite powders Z.Q. Jin a,b,*, K.H. Chen a,b  

E-Print Network [OSTI]

characteristics, correspondingly, the best magnetic properties with strongest exchange coupling between hard]. These values are about twice that of commercially available anisotropic permanent magnets ($400 kJ/m3 ). Of parShock compression response of magnetic nanocomposite powders Z.Q. Jin a,b,*, K.H. Chen a,b , J. Li

Wang, Zhong L.

98

Accelerating Ab Initio Nuclear Physics Calculations with GPUs  

E-Print Network [OSTI]

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

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

2014-12-18T23:59:59.000Z

99

Ab Initio study of neutron drops with chiral Hamiltonians  

E-Print Network [OSTI]

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.

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

2014-12-20T23:59:59.000Z

100

E-Print Network 3.0 - ab-initio total energy Sample Search Results  

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

This approach is expected... -functional ab initio total-energy calculation software, SIESTA. 12;474 S. Jun et al. ground state energy... ... Source: Boston University,...

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101

E-Print Network 3.0 - ab initio total Sample Search Results  

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

into its algorithm. This approach is expected... -functional ab initio total-energy calculation software, SIESTA. 12;474 S. Jun et al. ground state energy... ....

102

E-Print Network 3.0 - ab initio cluster Sample Search Results  

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

Summary: potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models...

103

E-Print Network 3.0 - ab electronic tubes Sample Search Results  

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

Materials Science 3 Electronic and structural properties of multiwall carbon nanotubes Young-Kyun Kwon and David Tomanek Summary: with ab- sence of defects on a...

104

E-Print Network 3.0 - ab initio hf Sample Search Results  

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

for: ab initio hf Page: << < 1 2 3 4 5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary: of...

105

E-Print Network 3.0 - ab initio electronic Sample Search Results  

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

ab initio electronic Page: << < 1 2 3 4 5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary:...

106

E-Print Network 3.0 - ab initio contribution Sample Search Results  

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

ab initio contribution Page: << < 1 2 3 4 5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary:...

107

E-Print Network 3.0 - ab initio exchange Sample Search Results  

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

for: ab initio exchange Page: << < 1 2 3 4 5 > >> 1 imageslogoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives Summary: n Vext...

108

E-Print Network 3.0 - ab initio interatomic Sample Search Results  

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

4 5 > >> 1 Towards a Unified Framework for Interatomic Potential Development Summary: Roadmap Single element parameters Other parameters Ab initio values Scripts for assessing...

109

E-Print Network 3.0 - ab switched current Sample Search Results  

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

Engineering 16 Switch Detection in Genetic Regulatory Riccardo Porreca1 Summary: CRP, Fis, GyrAB, and stable RNAs. Vertical lines denote detected switches, while crosses...

110

E-Print Network 3.0 - ab initio fragment Sample Search Results  

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

41 Molecular Caps for Full Quantum Mechanical Computation of PeptideWater Interaction Energy Summary: in biological molecules like proteins or polypeptides, standard ab initio...

111

Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates  

SciTech Connect (OSTI)

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.

Chaka, Anne M.; Felmy, Andrew R.

2014-03-28T23:59:59.000Z

112

Comparison between Internalizing Anti-HER2 mAbs and Non-Internalizing Anti-CEA mAbs in Alpha-  

E-Print Network [OSTI]

were assessed. Biodistribution of 212 Pb-labeled mAbs and absorbed dose-effect relationships using MIRD dose was calculated using MIRD formalism and the requirement to perform small-scale dosimetry

Paris-Sud XI, Université de

113

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

E-Print Network [OSTI]

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

Fua, Pascal

114

Force and stroke of a hydrogel actuator Widusha R. K. Illeperuma,ab  

E-Print Network [OSTI]

Force and stroke of a hydrogel actuator Widusha R. K. Illeperuma,ab Jeong-Yun Sun,ab Zhigang Suoab material is normally characterized by its force­stroke curve, but little is known about the force­stroke behavior of hydrogels. We use the theory of the ideal elastomeric gel to predict the force­stroke curves

Suo, Zhigang

115

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

DOE Patents [OSTI]

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.

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

2001-01-01T23:59:59.000Z

116

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

E-Print Network [OSTI]

Dynamic adaptations in ab-initio nuclear physics calculations on multicore computer architectures application MFDn (Many Fermion Dynamics for nuclear structure) used for ab-initio nuclear physics calcu of the quantum many-body problem transcends several areas of physics and chemistry. Nuclear physics faces

Sosonkina, Masha

117

Engineering Sciences AB ESE Track Rev. July 2014 1/4  

E-Print Network [OSTI]

Ecosystems ES 164 ­ Environmental Chemistry ES 165 ­ Water Engineering _______ _______ _______ _______ #12Engineering Sciences AB ­ ESE Track Rev. July 2014 1/4 Plan of Study for the Environmental Science & Engineering Track of the Engineering Sciences AB Concentration Effective for Students Declaring

118

AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES  

E-Print Network [OSTI]

AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P, Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye molecules on NaCl(100) surfaces and in water. The flat dye molecule trimethine, [C19H17N2O2]+, which forms

Entel, P.

119

AB INITIO MOLECULARDYNAMICS SIMULATIONS OF ADSORPTION OF DYE MOLECULES AT SURFACES  

E-Print Network [OSTI]

AB INITIO MOLECULAR­DYNAMICS SIMULATIONS OF ADSORPTION OF DYE MOLECULES AT SURFACES M. SUGIHARA, H­mail:theobuss@uni­duisburg.de We present results of ab initio total energy calculations and molecular­dynamics simulations of dye molecules on the NaCl(100) surface. The investigations concentrate on the flat dye molecules trimethin, [C

Entel, P.

120

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

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

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

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

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

122

Combined photoelectron spectroscopy and ab initio study of the hypermetallic Al3C molecule  

E-Print Network [OSTI]

Combined photoelectron spectroscopy and ab initio study of the hypermetallic Al3C molecule February 1999 The chemical structure and bonding of the hypermetallic Al3C and Al3C species have been studied by photoelectron spectroscopy and ab initio calculations. Al3C is found to have a planar

Simons, Jack

123

Adaptation of hybrid five-phase ABS algorithms for experimental validation  

E-Print Network [OSTI]

-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

Paris-Sud XI, Université de

124

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

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

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

125

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

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

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

126

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

E-Print Network [OSTI]

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

Dunin-Borkowski, Rafal E.

127

Diode laser welding of ABS: Experiments and process modeling  

E-Print Network [OSTI]

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.

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

2010-01-01T23:59:59.000Z

128

Non-stoichiometric AB5 alloys for metal hydride electrodes  

DOE Patents [OSTI]

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.

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

2001-01-01T23:59:59.000Z

129

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

E-Print Network [OSTI]

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...

Santra, Biswajit; Martelli, Fausto; Car, Roberto

2015-01-01T23:59:59.000Z

130

A Review on Ab Initio Approaches for Multielectron Dynamics  

E-Print Network [OSTI]

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...

Ishikawa, Kenichi L

2015-01-01T23:59:59.000Z

131

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

E-Print Network [OSTI]

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 ...

Araujo, Paulo Antonio Trinidade

132

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

E-Print Network [OSTI]

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

Kammen, Daniel M.

133

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

E-Print Network [OSTI]

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.

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

2015-02-04T23:59:59.000Z

134

An efficient approach to ab initio Monte Carlo simulation  

SciTech Connect (OSTI)

We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential, was used to substantially decorrelate configurations at which the potential of interest was evaluated, thereby dramatically reducing the number needed to build ensemble averages at a given level of precision. The efficiency of this procedure was maximized on-the-fly through variation of the reference system thermodynamic state (characterized here by its inverse temperature ?{sup 0}), which was otherwise unconstrained. Local density approximation results are presented for shocked states of argon at pressures from 4 to 60 GPa, where—depending on the quality of the reference system potential—acceptance probabilities were enhanced by factors of 1.2–28 relative to unoptimized NMC. The optimization procedure compensated strongly for reference potential shortcomings, as evidenced by significantly higher speedups when using a reference potential of lower quality. The efficiency of optimized NMC is shown to be competitive with that of standard ab initio molecular dynamics in the canonical ensemble.

Leiding, Jeff; Coe, Joshua D., E-mail: jcoe@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

2014-01-21T23:59:59.000Z

135

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

E-Print Network [OSTI]

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.

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

2015-02-27T23:59:59.000Z

136

AB Electronic Tubes and Quasi-Superconductivity at Room Temperature  

E-Print Network [OSTI]

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.

Alexander Bolonkin

2008-05-02T23:59:59.000Z

137

Administrative & Business Services Strategic Plan for 2015 Evolution of A&BS Strategic Plan  

E-Print Network [OSTI]

: Simplification Goals and Principles Human Resources Initiatives, Policies, and Management Skills Development Analysis of Existing "Administrative Culture" Technology Upgrading Plan and Skills Development DelegationAdministrative & Business Services Strategic Plan for 2015 Evolution of A&BS Strategic Plan

Rose, Michael R.

138

Thallium isotopes in early diagenetic pyrite A paleoredox proxy? Sune G. Nielsen a,b,  

E-Print Network [OSTI]

Thallium isotopes in early diagenetic pyrite ­ A paleoredox proxy? Sune G. Nielsen a,b, , Matt Goff of Oxford, South Parks Road, Oxford OX1 3AN, UK. Tel.: +44 1865272027. E-mail address: sune

Lee, Cin-Ty Aeolus

139

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

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

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

140

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

E-Print Network [OSTI]

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 ...

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

2005-01-01T23:59:59.000Z

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We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

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

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

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

142

E-Print Network 3.0 - ab aur spatially Sample Search Results  

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

aur spatially Search Powered by Explorit Topic List Advanced Search Sample search results for: ab aur spatially Page: << < 1 2 3 4 5 > >> 1 Molecular Biology of the Cell Vol. 20,...

143

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

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

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

144

Nonadiabatic phenomenology in small Fermi energy superconductors L. Pietronero a,b  

E-Print Network [OSTI]

Nonadiabatic phenomenology in small Fermi energy superconductors L. Pietronero a,b , E. Cappelluti hypothesis is of fundamental importance in the standard electron­phonon phenomenology, since it not only

Cappelluti, Emmanuele

145

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

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

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

146

Data:Ad879430-fff1-43c2-ab8c-3af865e1ab27 | 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 onb5-dcc1fcffd1f2 No revision has been approved for this05-42be-815e-9a3479c6ccf8fff1-43c2-ab8c-3af865e1ab27 No revision

147

Data:Dff95b8a-b6ab-451f-a26e-7581ec11f69b | 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 Pagec-01b596aa1744b55997c1cc No revision has been approved for this page. It isDff95b8a-b6ab-451f-a26e-7581ec11f69b No revision

148

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

E-Print Network [OSTI]

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

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

2006-07-21T23:59:59.000Z

149

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

E-Print Network [OSTI]

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

Alexander Bolonkin

2008-02-13T23:59:59.000Z

150

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

SciTech Connect (OSTI)

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

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

2014-09-01T23:59:59.000Z

151

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

E-Print Network [OSTI]

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

Findley, Gary L.

152

Summary We compared radiation-use efficiency of growth (), defined as rate of biomass accumulation per unit of ab-  

E-Print Network [OSTI]

and ocean ecosystems. Photosynthetically active radiation (PAR, 400­700 nm) ab- sorbed by plant canopies canSummary We compared radiation-use efficiency of growth (), defined as rate of biomass accumulation per unit of ab- sorbed photosynthetically active radiation, of forest plots ex- posed to ambient (~360

DeLucia, Evan H.

153

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

E-Print Network [OSTI]

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature Simone film crystal growth of silicon carbide (SiC), a semiconductor syn- thesized to replace silicon in harsh

Alfè, Dario

154

subm. to Surf. Sci. Ab initio molecular dynamics study of H2 adsorption on sulfur-and chlorine-covered  

E-Print Network [OSTI]

subm. to Surf. Sci. Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine/Germany The adsorption of molecular hydrogen on sulfur- and chlorine-covered Pd(100) in a (2Ã?2) geometry is studied by ab initio molecular dynamics simulations. The potential energy surfaces of H2/S(2 Ã? 2)/Pd(100) and H2/Cl(2

Ulm, Universität

155

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

E-Print Network [OSTI]

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

Drabold, David

156

BNL-65388-AB PROPERTIES OF AMMONIATED SULFATE AEROSOLS AT LOW TEMPERATURES  

E-Print Network [OSTI]

BNL-65388-AB PROPERTIES OF AMMONIATED SULFATE AEROSOLS AT LOW TEMPERATURES: WHY ARE THE MODELS SO of Energy under Contract No. DE-AC02-98CH10886. #12;PROPERTIES OF AMMONIATED SULFATE AEROSOLS AT LOW will present a study of the properties of ammoniated sulfate aerosols ((NH4)2SO4, NH4HSO4, and in- between

157

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

E-Print Network [OSTI]

. used Cu and Ni powders as fillers in an epoxy resin and in poly(vinyl chloride) and studiedModified epoxy coatings on mild steel: Tribology and surface energy Witold Brostow a,b , Madhuri in revised form 25 May 2010 Accepted 10 August 2010 Available online 21 September 2010 Keywords: Epoxy

North Texas, University of

158

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

E-Print Network [OSTI]

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

Johnston, Alan

159

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

DOE Patents [OSTI]

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.

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

1997-01-01T23:59:59.000Z

160

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

E-Print Network [OSTI]

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

Silver, Whendee

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While these samples are representative of the content of NLEBeta,
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We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

Ab Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 and 600 C  

E-Print Network [OSTI]

reserves in lignocellulosic biomass.1 Fast pyrolysis of lignocellulosic biomass, which involves rapidAb Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 and 600 °C Vishal pyrolysis at 327 and 600 °C using Car-Parrinello molecular dynamics (CPMD) simulations with rare events

Auerbach, Scott M.

162

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

E-Print Network [OSTI]

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

Arnold, A. Elizabeth

163

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

164

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

E-Print Network [OSTI]

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

Poggio, Tomaso

165

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

E-Print Network [OSTI]

Review Satellite remote sensing of surface air quality Randall V. Martin a,b,* a Department University, Halifax, NS, Canada B3H 3J5. Tel.: þ1 902 494 3915; fax: þ1 902 494 5191. E-mail address: randall

Martin, Randall

166

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

E-Print Network [OSTI]

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

Buehler, Markus J.

167

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

E-Print Network [OSTI]

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

Wang, Zhong L.

168

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

E-Print Network [OSTI]

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

169

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

170

Ab initio studies of electron-phonon coupling in single-walled nanotubes  

E-Print Network [OSTI]

Ab initio studies of electron-phonon coupling in single-walled nanotubes M. Machón , S. Reich , J in single-walled nanotubes and graphene. The perturbation of the electronic energies due to the atomic mode show different behaviours for armchair and zig-zag nanotubes. Raman spectroscopy is a powerful

Nabben, Reinhard

171

Transforming Carbon Nanotubes by Silylation: An Ab Initio Study Kiseok Chang, Savas Berber, and David Tomanek  

E-Print Network [OSTI]

the equilibrium geometry, total energy, and electronic structure of silylated nanotubes. Our calculationsTransforming Carbon Nanotubes by Silylation: An Ab Initio Study Kiseok Chang, Savas Berber calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers

172

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

E-Print Network [OSTI]

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

Cui, Yi

173

Exploring the network dynamics underlying brain activity during rest Joana Cabral a,b,  

E-Print Network [OSTI]

Exploring the network dynamics underlying brain activity during rest§ Joana Cabral a,b, *, Morten L. Kringelbach b,c , Gustavo Deco a,d a Theoretical and Computational Neuroscience Group, Center of Brain Recerca i Estudis Avanc¸ats (ICREA), Barcelona, Spain Contents 1. Brain activity during rest

Deco, Gustavo

174

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

E-Print Network [OSTI]

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

Meron, Ehud

175

Ab-Initio Quantum Dynamics Calculation of Hydrogen Interaction with Surfaces  

E-Print Network [OSTI]

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

Katsumoto, Shingo

176

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

E-Print Network [OSTI]

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

Gross, E.K.U.

177

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

E-Print Network [OSTI]

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

Mazzini, Adriano

178

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

179

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

E-Print Network [OSTI]

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

Ritchie, Robert

180

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

E-Print Network [OSTI]

Carbon 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 in the formation of multi-walled carbon nanotubes (MWNT)s. The CNTs synthesized from carbon monoxide validate

Zheng, Yufeng

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


181

An ab initio direct classical trajectory study of s-tetrazine photodissociation  

E-Print Network [OSTI]

An ab initio direct classical trajectory study of s-tetrazine photodissociation Xiaosong Li, Smriti Article on the web 9th May 2002 The photodissociation of s-tetrazine via a three-body fragmentation , respectively. To simulate the experimental photolysis of s-tetrazine, trajectories were started from

Schlegel, H. Bernhard

182

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

E-Print Network [OSTI]

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

Suresh, Subra

183

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

E-Print Network [OSTI]

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

184

Solutions to the non-autonomous ABS lattice equations: Casoratians and bilinearization  

E-Print Network [OSTI]

In the paper non-autonomous H1, H2, H3$_\\delta$ and Q1$_\\delta$ equations in the ABS list are bilinearized. Their solutions are derived in Casoratian form. We also list out some Casoratian shift formulae which are used to verify Casoratian solutions.

Ying Shi; Da-jun Zhang; Song-lin Zhao

2012-01-31T23:59:59.000Z

185

Care and Feeding of mAb104 cells To thaw cells  

E-Print Network [OSTI]

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

Lynch, Kristen W.

186

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

187

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

188

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

E-Print Network [OSTI]

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

Zare, Richard N.

189

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

E-Print Network [OSTI]

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

Voldman, Joel

190

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

E-Print Network [OSTI]

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

Catholic University of Chile (Universidad Católica de Chile)

191

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

E-Print Network [OSTI]

the specification of products, Minimize energy consumption, Minimizes the process variability which increases safety in the propane refrigeration system Limitations due to low thermal exchange area were generating saturationCENPES/EB-AB-G&E/AEDC Corporativo Advanced Control System ­ Industrial Results and New Challenges

Grossmann, Ignacio E.

192

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

E-Print Network [OSTI]

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

Peirce, Anthony

193

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

E-Print Network [OSTI]

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

Swihart, Mark T.

194

Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)  

E-Print Network [OSTI]

-range displacement fields generated by atomic relaxations at the steps.10 It is generally assumed that the most authors have come up with elastic models to describe step-step interactions.10,11,12,13,14 In generalElastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au

Paris-Sud XI, Université de

195

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

E-Print Network [OSTI]

coupling 1. Introduction Separation by distillation is responsible for a large fraction of immense amountDistillation Absorption 2010 A.B. de Haan, H. Kooijman and A. Górak (Editors) All rights reserved indicated that a 15 component aromatic's mixture can be separated very efficiently into four fractions

Skogestad, Sigurd

196

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

E-Print Network [OSTI]

The dehydrogenation of propane over acidic chabazite has been studied using ab initio density-functional simulations on dehydrogenation and cracking of alkanes including propane, n-butane, n-pentane, and n-hexane catalyzed by zeolites of pro- pane over zeolites with varying framework topologies and Si/Al ratios. The measured reaction

Dellago, Christoph

197

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

E-Print Network [OSTI]

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

Pennycook, Steve

198

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 Pecos Trail Santa Fe, NM 87505 U.S.A. c Physics and Media Group MIT Media Laboratory, 20 Ames Street

Herr, Hugh

199

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

E-Print Network [OSTI]

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

Nielsen, Steven O.

200

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

E-Print Network [OSTI]

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

Oganov, Artem R.

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

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

E-Print Network [OSTI]

Ab Initio Studies of Vacancy-Defected Fullerenes and Single-Walled Carbon Nanotubes LEI VINCENT LIU- vacancy-defected fullerenes, C60 and C70, and the single- and double-vacancy-defected single-walled carbon nanotubes (SWCNTs) were studied within density functional theory. The isomerization barriers for the single-vacancy

Wang, Yan Alexander

202

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

E-Print Network [OSTI]

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

203

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

E-Print Network [OSTI]

The control of mercury vapor using biotrickling filters Ligy Philip a,b,1 , Marc A. Deshusses b August 2007 Abstract The feasibility of using biotrickling filters for the removal of mercury vapor from. In particular, the biotrickling filters with sulfur oxidizing bacteria were able to remove 100% of mercury vapor

204

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

205

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

E-Print Network [OSTI]

A practical guide to microfluidic perfusion culture of adherent mammalian cells{{ Lily Kim,§ab Yi with microsystem technologies for on-chip experimentation. Microfluidic perfusion culture in particular allows and operating a robust microfluidic perfusion culture system for routine culture of adherent mammalian cells

Voldman, Joel

206

Orbital and physical properties of the $\\sigma$ Ori Aa,Ab,B triple system  

E-Print Network [OSTI]

We provide a complete characterization of the astrophysical properties of the $\\sigma$ Ori Aa,Ab,B hierarchical triple system, and an improved set of orbital parameters for the highly eccentric $\\sigma$ Ori Aa,Ab spectroscopic binary. We compiled a spectroscopic dataset comprising 90 high-resolution spectra covering a total time span of 1963 days. We applied the Lehman-Filh\\'es method for a detailed orbital analysis of the radial velocity curves and performed a combined quantitative spectroscopic analysis of the {$\\sigma$ Ori Aa,Ab,B} system by means of the stellar atmosphere code FASTWIND. We used our own plus other available information on photometry and distance to the system for measuring the radii, luminosities, and spectroscopic masses of the three components. We also inferred evolutionary masses and stellar ages using the Bayesian code BONNSAI. The orbital analysis of the new radial velocity curves led to a very accurate orbital solution of the $\\sigma$ Ori Aa,Ab pair. We provided indirect arguments in...

Simón-Díaz,; Lorenzo, J; Apellániz, J Maíz; Schneider, F R N; Negueruela, I; Barbá, R H; Dorda, R; Marco, A; Montes, D; Pellerin, A; Sanchez-Bermudez, J; Sódor, Á; Sota, A

2014-01-01T23:59:59.000Z

207

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

SciTech Connect (OSTI)

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.

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

2013-10-20T23:59:59.000Z

208

Data:Ab2b3560-84bf-455c-9f71-6786ab970010 | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 No revision has beena8c-15b027f68207 No786ab970010 No revision has

209

Data:B01ce61b-e9d8-49ee-ab97-5e762ab49bed | 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 onb5-dcc1fcffd1f2 No revision has38865d08 No revision has been approved for this page. It isaa1b62b1cd8e115e4fe No2ab49bed

210

Data:8e135e2e-69ab-4c77-92ea-c3949d02ab26 | 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 Office695810186 No revisione0a2d50bdf No18fed1db5 No30e696c95-71e72abd13e7 No revision2ea-c3949d02ab26 No revision has

211

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach  

E-Print Network [OSTI]

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.

Thomas Spura; Christopher John; Scott Habershon; Thomas D. Kühne

2014-02-06T23:59:59.000Z

212

Operator evolution for ab initio electric dipole transitions of 4He  

E-Print Network [OSTI]

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.

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

2015-04-02T23:59:59.000Z

213

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

E-Print Network [OSTI]

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

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

2014-12-09T23:59:59.000Z

214

Influence of the ab-initio nd cross sections in the critical heavy-water benchmarks  

E-Print Network [OSTI]

The n-d elastic and breakup cross sections are computed by solving the three-body Faddeev equations for realistic and semi-realistic Nucleon-Nucleon potentials. These cross sections are inserted in the Monte Carlo simulation of the nuclear processes considered in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP). The results obtained using thes ab initio n-d cross sections are compared with those provided by the most renown international libraries.

B. Morillon; R. Lazauskas; J. Carbonell

2013-11-15T23:59:59.000Z

215

Influence of the ab-initio nd cross sections in the critical heavy-water benchmarks  

E-Print Network [OSTI]

The n-d elastic and breakup cross sections are computed by solving the three-body Faddeev equations for realistic and semi-realistic Nucleon-Nucleon potentials. These cross sections are inserted in the Monte Carlo simulation of the nuclear processes considered in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP). The results obtained using thes ab initio n-d cross sections are compared with those provided by the most renown international libraries.

Morillon, B; Carbonell, J

2013-01-01T23:59:59.000Z

216

UV-Raman spectroscopy on nanotubes@zeolite Wavelength dependence Ab initio calculations  

E-Print Network [OSTI]

UV-Raman spectroscopy on nanotubes@zeolite June, 2005 Wavelength dependence Ab initio calculations 4 Energy (eV) 0 2 4 Energy (eV) (arb.units) (2,1) (4,1) (5,0) (3,3) (4,2)(4,0) (2,2) (3,0) 1Institut involving the peak at 650 cm-1. Nanotubes grown inside the channels of zeolite crystals are constrained

Nabben, Reinhard

217

High-pressure ion-thermal properties of metals from ab initio interatomic potentials  

SciTech Connect (OSTI)

It has recently become possible for the first time to calculate ab initio two-ion and three-ion interatomic potentials in d-electron transition metals. The nature of these potentials for the 3d series metals is discussed. In the case of copper, where three-ion contributions may be neglected, application is made to the ion-thermal component of the equation of state and to the calculation of melting on the shock Hugoniot. 13 refs., 3 figs.

Moriarty, J.A.

1985-06-01T23:59:59.000Z

218

ATLAS Note : ATL-LARG-98-103 EDMS : ATL-AB-EN-0008  

E-Print Network [OSTI]

ATLAS Note : ATL-LARG-98-103 EDMS : ATL-AB-EN-0008 January 98 ELECTRONIC TESTS OF THE BARREL of 2.3+0 ,0:2 mm, each of the 5 FR4 layers being about 0.4 mm thick. The trace width in the signal wide and 321 mm long. Except the geometrical aspects sizes, length of the traces, etc..., the designs

Paris-Sud XI, Université de

219

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

E-Print Network [OSTI]

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 $r_{s}=0.912$.

Hua Y. Geng

2014-12-19T23:59:59.000Z

220

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

SciTech Connect (OSTI)

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

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

2012-04-15T23:59:59.000Z

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

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

SciTech Connect (OSTI)

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

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

2012-10-01T23:59:59.000Z

222

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

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

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

223

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

E-Print Network [OSTI]

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

Springer, Timothy A.

224

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

E-Print Network [OSTI]

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

Kletetschka, Gunther

225

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

E-Print Network [OSTI]

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

Al-Saadi, Abdulaziz A. H.

2009-05-15T23:59:59.000Z

226

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

E-Print Network [OSTI]

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 ...

Wood, Brandon C. (Brandon Christopher)

2007-01-01T23:59:59.000Z

227

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

E-Print Network [OSTI]

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

Yadavalli, Sameer Kumar

1990-01-01T23:59:59.000Z

228

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

SciTech Connect (OSTI)

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

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

2014-01-01T23:59:59.000Z

229

appraisal pra approach: Topics by E-print Network  

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

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

230

ai techniques pra: Topics by E-print Network  

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

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

231

DETECTION OF RADIO EMISSION FROM THE HYPERACTIVE L DWARF 2MASS J13153094-2649513AB  

SciTech Connect (OSTI)

We report the detection of radio emission from the unusually active L5e + T7 binary 2MASS J13153094-2649513AB made with the Australian Telescope Compact Array. Observations at 5.5 GHz reveal an unresolved source with a continuum flux of 370 {+-} 50 {mu}Jy, corresponding to a radio luminosity of L{sub rad} = {nu}L{sub {nu}} = (9 {+-} 3) Multiplication-Sign 10{sup 23} erg s{sup -1} and log{sub 10} L{sub rad}/L{sub bol} = -5.44 {+-} 0.22. No detection is made at 9.0 GHz to a 5{sigma} limit of 290 {mu}Jy, consistent with a power-law spectrum S{sub {nu}}{proportional_to}{nu}{sup -{alpha}} with {alpha} {approx}> 0.5. The emission is quiescent, with no evidence of variability or bursts over three hours of observation, and no measurable polarization (V/I < 34%). 2MASS J1315-2649AB is one of the most radio-luminous ultracool dwarfs detected in quiescent emission to date, comparable in strength to other cool sources detected in outburst. Its detection indicates no decline in radio flux through the mid-L dwarfs. It is unique among L dwarfs in having strong and persistent H{alpha} and radio emission, indicating the coexistence of a cool, neutral photosphere (low electron density) and a highly active chromosphere (high electron density and active heating). These traits, coupled with the system's mature age and substellar secondary, make 2MASS J1315-2649AB an important test for proposed radio emission mechanisms in ultracool dwarfs.

Burgasser, Adam J.; Melis, Carl [Center for Astrophysics and Space Science, University of California San Diego, La Jolla, CA 92093 (United States); Zauderer, B. Ashley; Berger, Edo, E-mail: aburgasser@ucsd.edu [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

2013-01-01T23:59:59.000Z

232

Continuous measurement of blast furnace burden profile at SSAB Tunnplat AB  

SciTech Connect (OSTI)

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.

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

1993-01-01T23:59:59.000Z

233

Tandem-ESQ for Accelerator-Based Boron Neutron Capture Therapy (AB-BNCT)  

SciTech Connect (OSTI)

A folded tandem, with 1.25 MV terminal voltage, combined with an ElectroStatic Quadrupole (ESQ) chain is being proposed as a machine for Accelerator-Based Boron Neutron Capture Therapy (AB-BNCT). The machine is shown to be capable of accelerating a 30 mA proton beam to 2.5 MeV. These are the specifications needed to produce sufficiently intense and clean epithermal neutron beams, based on the on the 7Li(p,n)7Be reaction, to perform BNCT treatment for deep seated tumors in less than an hour.

Kreiner, A. J. [Departamento de Fisica, Comision Nacional de Energia Atomica (Argentina); Escuela de Ciencia y Tecnologia, Universidad de Gral San Martin (Argentina); CONICET, (Argentina); Kwan, J. W.; Henestroza, E. [Ernest Orlando Lawrence Berkeley National Laboratory, Univ. of California, Berkeley, CA (United States); Burlon, A. A.; Di Paolo, H.; Minsky, D.; Debray, M. [Departamento de Fisica, Comision Nacional de Energia Atomica, (Argentina); Escuela de Ciencia y Tecnologia, Universidad de Gral San Martin (Argentina); Valda, A.; Somacal, H. R. [Escuela de Ciencia y Tecnologia, Universidad de Gral San Martin (Argentina)

2007-02-12T23:59:59.000Z

234

Electronic and transport properties edge functionalized graphene nanoribbons-An ab initio approach  

SciTech Connect (OSTI)

With the help of ab initio approach we have investigated the electronic and transport properties of edge functionalized zigzag graphene nanoribbons using density functional theory. We have studied the energetic stability and Fermi energy of ZGNRs. We have reported that the edge functionalization of zigzag graphene nanoribbons can break the degeneracy that can be used to promote the onset of a semiconducting to metal transition or a half metal to semiconducting state. The edge functionalization also promotes a metal-semimetal transition. It has also been observed that the transmission spectrum of the edge functionalized ZGNRs are different from those of pristine.

Chauhan, Satyendra Singh, E-mail: sschauhan-71@rediffmail.com [Institute of Information Technology and Management, ITM University, Gwalior - 474001 (India); Srivastava, Pankaj [ABV Indian Institute of Information Technology and Management, Gwalior - 474010 (India); Shrivastva, A. K. [School of Studies in Physics, Jiwaji University, Gwalior- 474011 (India)

2014-04-24T23:59:59.000Z

235

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

E-Print Network [OSTI]

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

Hawkins, Tommy Wayne

1979-01-01T23:59:59.000Z

236

Ab Initio and Analytic Intermolecular Potentials for Ar-CF. | EMSL  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsruc Documentation RUCProductstwrmrAre the Effects of GlobalASCR UserProgramICarbide.Ar-CF. Ab Initio

237

Ab initio DFT+U Study of He Atom Incorporation into UO2 Crystals. | EMSL  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsruc Documentation RUCProductstwrmrAre the Effects of GlobalASCR UserProgramICarbide.Ar-CF. Ab

238

ANL/ALCF/ESP-13/13 Ab-initio Reaction Calculations for Carbon-12  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLasDelivered‰PNGExperience4AJ01) (See95TI07)Operations2 Print258Department of3 Ab-initio

239

AB SCIEX-Advion BioSystems Commercialize ORNL Tech | ORNL  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLasDelivered‰PNGExperience4AJ01) (See95TI07) (See4AJ01)59AJ76)74AJ01) (SeeTablesTablesAdvancedAB

240

ACID EVAPORATION OF ULTIMA GOLD TM AB LIQUID SCINTILLATION COCKTAIL RESIDUE  

SciTech Connect (OSTI)

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

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

2011-12-21T23:59:59.000Z

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

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

E-Print Network [OSTI]

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...

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

2015-01-01T23:59:59.000Z

242

Evidence for Radiogenic Sulfur-32 in Type AB Presolar Silicon Carbide Grains?  

E-Print Network [OSTI]

We report C, Si, and S isotope measurements on 34 presolar silicon carbide grains of Type AB, characterized by 12C/13C < 10. Nitrogen, Mg-Al-, and Ca-Ti-isotopic compositions were measured on a subset of these grains. Three grains show large 32S excesses, a signature that has been previously observed for grains from supernovae (SNe). Enrichments in 32S 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 32Si 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 44Ti, relatively low 26Al/27Al ratios (a few times 10-3), and radiogenic 32S along with low 12C/13C 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 12C/13C ratios and enhanced abundances of the light s-process elements, can produce 32Si, which makes such sta...

Fujiya, Wataru; Zinner, Ernst; Pignatari, Marco; Herwig, Falk

2013-01-01T23:59:59.000Z

243

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

E-Print Network [OSTI]

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

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

2015-01-01T23:59:59.000Z

244

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

SciTech Connect (OSTI)

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.

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

2014-10-28T23:59:59.000Z

245

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

E-Print Network [OSTI]

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

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

2014-04-07T23:59:59.000Z

246

A-B Phase Transition and Pinning of Phase Boundary of Superfluid 3He in Aerogel  

SciTech Connect (OSTI)

Phase transition in superfluid 3He in aerogel has been studied by NMR. Above 19 bar, we have clearly observed the A-like and B-like phases by following changes in the NMR lineshapes and resonance frequencies. There is a wide temperature region in which the A-like phase and the B-like phase coexist, extending from near the superfluid transition temperature T{sub c}{sup aero} to the lowest temperature of coexistence, T{sub AB}{sup aero}, below which only the B-like phase exists. There are two temperature regions, only in which the phase conversion occurs. Both regions are a few tens of {mu}K wide, the upper region being just below T{sub c}{sup aero} and the lower one just above T{sub AB}{sup aero}. In cooling down and warming up with the two phases in coexistence, no phase conversion occurs between the two regions. The phase boundary between the A-like phase and B-like phase cannot move in aerogel due to strong pinning by inhomogenities of aerogel.

Ishikawa, Osamu; Kado, Ryusuke; Obara, Ken; Yano, Hideo; Hata, Tohru [Graduate School of Science, Osaka City University, Osaka 558-8585 (Japan); Nakagawa, Hisashi [Metrology Institute of Japan, Advanced Industrial Science and Technology Tsukuba, 305-8563 (Japan); Yokogawa, Hiroshi; Yokoyama, Masaru [Matsushita Electric Works Ltd. Kadoma, Osaka, 571-0500 (Japan)

2006-09-07T23:59:59.000Z

247

Effect on high-T{sub c} superconductivity of the a-b anisotropy in the normal phase  

SciTech Connect (OSTI)

We have previously proposed a two-dimensional d+s-wave superconductivity model in order to account for high-T{sub c} cuprates, in which an orthorhombic distorsion is present within the layers. Conversely, recent microwave conductivity data suggest that a substantial portion of the a-b anisotropy in the magnetic penetration depth is a normal-state effect. We thus generalize in this paper our d+s model to take into account the normal-state anisotropy. We show that such an anisotropy reacts not only on the a-b anisotropy in the transport coefficients but also on the density of states and other thermodynamic quantities. We hope that future experiments will confirm this effect and help us to sort out the a-b anisotropies due to the normal state with higher precision in a number of different compounds. {copyright} {ital 1997} {ital The American Physical Society}

Beal-Monod, M.T. [Physique des Solides, Universite de Paris-sud, 91400 Orsay (France)] [Physique des Solides, Universite de Paris-sud, 91400 Orsay (France); Maki, K. [Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0484 (United States)] [Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0484 (United States)

1997-01-01T23:59:59.000Z

248

Ab initio study of the X 2? and A 2?+ states of OH. I. Potential curves and properties  

E-Print Network [OSTI]

.1063/1.1681891 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/61/12?ver=pdfcov Published by the AIP Publishing Articles you may be interested in The interaction of OH(X 2?) with H2: Ab initio potential energy surfaces and bound states J... of CH? J. Chem. Phys. 137, 214314 (2012); 10.1063/1.4768873 Ab Initio studies of the interaction potential for the Xe–NO(X 2?) van der Waals complex: Bound states and fully quantum and quasi-classical scattering J. Chem. Phys. 137, 014312 (2012); 10...

Chu, Shih-I; Yoshimine, M.; Liu, B.

1974-08-22T23:59:59.000Z

249

HEAT: High accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview.  

SciTech Connect (OSTI)

Effects of increased basis-set size as well as a correlated treatment of the diagonal Born-Oppenheimer approximation are studied within the context of the high-accuracy extrapolated ab initio thermochemistry (HEAT) theoretical model chemistry. It is found that the addition of these ostensible improvements does little to increase the overall accuracy of HEAT for the determination of molecular atomization energies. Fortuitous cancellation of high-level effects is shown to give the overall HEAT strategy an accuracy that is, in fact, higher than most of its individual components. In addition, the issue of core-valence electron correlation separation is explored; it is found that approximate additive treatments of the two effects have limitations that are significant in the realm of <1 kJ mol{sup -1} theoretical thermochemistry.

Harding, M. E.; Vazquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F.; Chemical Sciences and Engineering Division; Univ. t Mainz; The Univ. of Texas; Univ. of North Texas

2008-01-01T23:59:59.000Z

250

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

SciTech Connect (OSTI)

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

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

2014-05-15T23:59:59.000Z

251

New developments in the ab initio treatment of low energy electron collisions with molecules  

SciTech Connect (OSTI)

Although there has been substantial progress in the ab initio treatment of low energy electron scattering from small diatomic and polyatomic molecules in the last few years a number of problems still remain. Most current research has focused on the calculation of fixed nuclei scattering amplitudes in the static-exchange (SE) approximation. A few calculations have gone beyond this approximation to include electron correlation and/or vibrational and rotational effects, the latter often within the framework of model or parameterized potentials. In this article we review a number of developments which have occurred since the last electron molecule satellite meeting at Daresbury Laboratory in July 1987. Our primary objective shall be to point out the strengths and weaknesses of current computational capabilities and to describe a new approach to electron polyatomic collisions using the complex Kohn method. 30 refs., 1 fig.

Schneider, B.I.; Rescigno, T.N.; McCurdy, C.W.; Lengsfield, B.H. III

1989-01-01T23:59:59.000Z

252

Ab initio study of nitrogen-multisubstituted neutral and positively charged C{sub 20} fullerene  

SciTech Connect (OSTI)

Ab initio investigation of structural and electronic properties of Nitrogen doped fullerenes, obtained from C{sub 20} by replacing up to 10 C atoms with N atoms, are studied by means of first principals density functional theory calculations using numerical orbitals as basis sets. We have obtained the ground state structures for C{sub 20?n}N{sub n} for n=1-10. While substituting nitrogen atoms, we cannot substitute more than 9 nitrogen atoms. Nitrogen doping in C20 shows a significant change in density of states. For a better comparison with experimental measurements, we have also considered some positively charged ions and report the differences between properties of these ions and the corresponding neutral molecules.

Rani, Anita, E-mail: ranianita64@gmail.com [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab-141002 (India); Kumar, Ranjan [Department of Physics, Panjab University, Chandigarh-160014 (India)

2014-04-24T23:59:59.000Z

253

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

SciTech Connect (OSTI)

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.

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

2014-05-14T23:59:59.000Z

254

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

SciTech Connect (OSTI)

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

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

2014-03-28T23:59:59.000Z

255

Quantum fluctuations and isotope effects in ab initio descriptions of water  

E-Print Network [OSTI]

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

Lu Wang; Michele Ceriotti; Thomas E. Markland

2014-06-24T23:59:59.000Z

256

Ab initio calculations on magnetism induced by composite defects in magnesium oxide  

SciTech Connect (OSTI)

The local magnetic state induced by the composite defects, composed of an oxygen vacancy and a nitrogen substituting oxygen, in magnesium oxide has been studied by using ab initio calculation based on density functional theory. The calculated results show that local magnetic moment can be induced by the composite defects around the oxygen vacancy, when the exchange split of the oxygen vacancy is enhanced either by the hybridization between the N-p and nearest neighbor O-p orbitals or by applying on-site Coulomb repulsion (U) and exchange interaction (J). We show that the magnetic state induced by the composite defect is energetically more stable than the non-magnetic state. In addition, we show that the U and J applied on the p-orbitals of N and O atoms may significantly impact the calculated magnetic state of the composite defect, resulting in magnetic state for a configuration that is non-magnetic by generalized gradient approximation.

Zhang, Yao-Fang [Department of Physics, Tianjin Polytechnic University, Tianjin 300384 (China); College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China); Feng, Min [School of Physics, Nankai University, Tianjin 300071 (China); Shao, Bin [Department of Physics, Tsinghua University, Beijing 100084 (China); Lu, Yuan; Zuo, Xu, E-mail: xzuonku@gmail.com [College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China); Liu, Hong [Office of International Academic Exchanges, Nankai University, Tianjin 300071 (China)

2014-05-07T23:59:59.000Z

257

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

E-Print Network [OSTI]

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...

Faghaninia, Alireza; Lo, Cynthia S

2015-01-01T23:59:59.000Z

258

Quantum fluctuations and isotope effects in ab initio descriptions of water  

SciTech Connect (OSTI)

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.

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

2014-09-14T23:59:59.000Z

259

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

SciTech Connect (OSTI)

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.

Ching, Wai-Yim

2013-12-31T23:59:59.000Z

260

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

E-Print Network [OSTI]

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...

Bhattacharyya, S; Mukherjee, T K

2015-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

Ab initio calculations of various protonation sites in perfluorodiethyl ether: Models for high temperature lubricant decomposition?  

SciTech Connect (OSTI)

Although perfluoropolyether (PFPE) lubricants have found successful application in spacecraft mechanisms and computer hard drives, there eventual breakdown is irksome, and the mechanism of decomposition is the subject of much scrutiny. However, very little notice is taken of the monomer ethers on which the polymer lubricants are based. Recently, concerted studies of the Lewis base properties of various fluorinated ethers have been performed, both from an experimental and a theoretical viewpoint. As an extension of the theoretical work, this study presents ab initio theoretical consideration of the multiple potential basic sites within perfluorodiethyl ether, (CF{sub 3}CF{sub 2}){sub 2}O, by way of the proton affinity of the molecule at various possible protonation sites (i.e., oxygen and fluorine atoms). The results indicate that although protonation at the oxygen is more energetically favored, protonation at the fluorine is not much higher in energy and provides for formation of an excellent leaving group, HF.

Ball, D.W. [Cleveland State Univ., OH (United States). Dept. of Chemistry

1995-04-01T23:59:59.000Z

262

Ab initio Bogoliubov coupled cluster theory for open-shell nuclei  

E-Print Network [OSTI]

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.

Angelo Signoracci; Thomas Duguet; Gaute Hagen; Gustav Jansen

2014-12-08T23:59:59.000Z

263

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 Laboratory of Environment Simulation and Pollution Control, THU­VEOLIA Environment Joint Research Center Park, PA 16802, USA c School of Environment Science and Spatial Informatics, China University of Mining

264

TOWARDS MANAGING THE RISKS OF DATA MISUSE FOR SPATIAL DATACUBES M-A. Levesque a,b  

E-Print Network [OSTI]

TOWARDS MANAGING THE RISKS OF DATA MISUSE FOR SPATIAL DATACUBES M-A. Levesque a,b , Y. Bédard a support, Spatial OLAP, Spatial data quality, Warnings, Legal, Misuse, Risk ABSTRACT: Over the years, the mass consumption of spatial data caused several concerns in the geomatics community about the risk

265

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

E-Print Network [OSTI]

An ab initio quasi-classical direct dynamics investigation of the product energy distributionsF + C at the UHF/6Ã?31G* 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

Schlegel, H. Bernhard

266

Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+  

E-Print Network [OSTI]

mode sampling was constructed by distributing 200, 150, and 120 kcal/mol of excess energy aboveAb Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged of methanimine neutral, monocation, dication, and trication were calculated at the CBS-APNO level of theory

Schlegel, H. Bernhard

267

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

E-Print Network [OSTI]

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

268

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

E-Print Network [OSTI]

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

Gall, Daniel

269

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

E-Print Network [OSTI]

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

270

Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study  

E-Print Network [OSTI]

the thermoelectric effect to scavenge electric power from waste heat has long been an attractive route in the pursuit of sustainable en- ergy generation.1 Despite recent progress, the goal of producing efficient thermoelectricNanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high

Curtarolo, Stefano

271

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

E-Print Network [OSTI]

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

272

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

E-Print Network [OSTI]

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

Cambridge, University of

273

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

E-Print Network [OSTI]

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

Zimmermann, Niklaus E.

274

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

E-Print Network [OSTI]

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

Olmstead, Richard

275

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

E-Print Network [OSTI]

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

Oganov, Artem R.

276

hal-00170874,version1-10Sep2007 report number Ab initio molecular dynamics calculations of threshold  

E-Print Network [OSTI]

and optical properties of materials. For instance, a suitable ion irradiation may harden a material, lead: threshold displacement energies, ab initio molecular dynamics, silicon carbide 1 #12;Particle irradiation to a local oxydation state, or activate a magnetic order. The utility of ion irradiation is also well known

Paris-Sud XI, Université de

277

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

E-Print Network [OSTI]

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

California at Berkeley, University of

278

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

E-Print Network [OSTI]

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

Demirci, Utkan

279

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

E-Print Network [OSTI]

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

Wang, Ji

280

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

E-Print Network [OSTI]

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

Bogliolo, Alessandro

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

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

E-Print Network [OSTI]

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

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

2013-10-29T23:59:59.000Z

282

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

E-Print Network [OSTI]

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

Melnik, Roderick

283

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

E-Print Network [OSTI]

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

Wichmann, Felix

284

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

E-Print Network [OSTI]

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

Heckman, Christopher Carl

285

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

SciTech Connect (OSTI)

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).

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

1980-01-01T23:59:59.000Z

286

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

287

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

E-Print Network [OSTI]

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

288

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

289

THE CASE OF AB AURIGAE'S DISK IN POLARIZED LIGHT: IS THERE TRULY A GAP?  

SciTech Connect (OSTI)

Using the Near-Infrared Camera and Multi-Object Spectrometer (NICMOS) coronagraph, we have obtained high-contrast 2.0 mum imaging polarimetry and 1.1 mum imaging of the circumstellar disk around AB Aurigae on angular scales of 0.''3-3'' (40-550 AU). Unlike previous observations, these data resolve the disk in both total and polarized intensity, allowing accurate measurement of the spatial variation of polarization fraction across the disk. Using these observations, we investigate the apparent 'gap' in the disk reported by Oppenheimer et al.. In polarized intensity, the NICMOS data closely reproduce the morphology seen by Oppenheimer et al., yet in total intensity we find no evidence for a gap in either our 1.1 or 2.0 mum images. We find instead that region has lower polarization fraction, without a significant decrease in total scattered light, consistent with expectations for backscattered light on the far side of an inclined disk. Radiative transfer models demonstrate this explanation fits the observations. Geometrical scattering effects are entirely sufficient to explain the observed morphology without any need to invoke a gap or a protoplanet at that location.

Perrin, Marshall D. [Division of Astronomy, University of California, Los Angeles, CA 90095 (United States); Schneider, Glenn [Steward Observatory, The University of Arizona, 933 North Cherry Avenue, Tucson, AZ 85721 (United States); Duchene, Gaspard [University of California, Berkeley, Berkeley, CA 94720 (United States); Pinte, Christophe [Universite Joseph Fourier-Grenoble 1/CNRS, Laboratoire d'Astrophysique de Grenoble (LAOG) UMR 5571, BP 53, 38041 Grenoble, Cedex 09 (France); Grady, Carol A. [Eureka Scientific, 2452 Delmer, Suite 100, Oakland, CA 96002 (United States); Wisniewski, John P. [Department of Astronomy, University of Washington Seattle, WA 98195-1580 (United States); Hines, Dean C., E-mail: mperrin@ucla.ed [Space Science Institute, 4750 Walnut Street, Suite 205, Boulder, CO 80301 (United States)

2009-12-20T23:59:59.000Z

290

Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels  

SciTech Connect (OSTI)

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.

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

2013-10-28T23:59:59.000Z

291

Ab initio cluster studies of La sub 2 CuO sub 4  

SciTech Connect (OSTI)

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

Martin, R.L.

1991-01-01T23:59:59.000Z

292

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

E-Print Network [OSTI]

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

T. Duguet; G. Hagen

2012-04-11T23:59:59.000Z

293

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

E-Print Network [OSTI]

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.

Kruse, M K G; Johnson, C W

2015-01-01T23:59:59.000Z

294

Ab initio investigation of the first hydration shell of protonated glycine  

SciTech Connect (OSTI)

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

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

2014-02-28T23:59:59.000Z

295

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

SciTech Connect (OSTI)

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.

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

2014-02-21T23:59:59.000Z

296

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

SciTech Connect (OSTI)

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.

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

2014-10-28T23:59:59.000Z

297

Ab initio calculation of the electronic absorption spectrum of liquid water  

SciTech Connect (OSTI)

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.

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

2014-04-28T23:59:59.000Z

298

A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO  

SciTech Connect (OSTI)

We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the low-energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above.

Trevisan, Cynthia S.; Houfek, Karel; Zhang, Zhiyong; Orel, Ann E.; McCurdy, C. William; Rescigno, Thomas N.

2005-02-01T23:59:59.000Z

299

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

E-Print Network [OSTI]

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

Nacional de San Luis, Universidad

300

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

E-Print Network [OSTI]

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

Zaragoza, Universidad de

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

302

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

SciTech Connect (OSTI)

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

Dane Morgan

2010-06-10T23:59:59.000Z

303

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]

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,

Bernadett, Lauren

2013-01-01T23:59:59.000Z

304

PHYSICAL REVIE% B VOLUME 22, NUMBER 6 15 SEPTEMBER 1980 Ab initio studies of the x-ray absorption edge in copper complexes.  

E-Print Network [OSTI]

PHYSICAL REVIE% B VOLUME 22, NUMBER 6 15 SEPTEMBER 1980 Ab initio studies of the x-ray absorption calcula- tions on a model copper complex in order to eluci- 22 2767 O1980 The American Physical Society

Goddard III, William A.

305

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

E-Print Network [OSTI]

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

Landon, Colin Donald

2014-01-01T23:59:59.000Z

306

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

SciTech Connect (OSTI)

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

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

2013-01-01T23:59:59.000Z

307

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

SciTech Connect (OSTI)

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.

Laghave, Nikhil

2010-12-15T23:59:59.000Z

308

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

SciTech Connect (OSTI)

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

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

2014-03-14T23:59:59.000Z

309

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

SciTech Connect (OSTI)

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

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

2014-04-07T23:59:59.000Z

310

Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains  

E-Print Network [OSTI]

The interface states appearing in polyacetylene-polyvinylfluoride and polyethylene-polyvinylfluoride are determined via an ab initio self consistent field technique based on Green matrix formalism. Different properties of these states are explored. Contrary to the results of the second pair, the results of the first pair showed that the active electronic structure of polyacetylene leads to new states lying in the energy gap of polyvinylfluoride which enhances the doping probability in the first pair. The results emphasize the appearance of bending band phenomenon as a result of the interface of systems considered.

Abdel-Raouf, Mohamed Assad

2007-01-01T23:59:59.000Z

311

Evolution of optical properties of tin film from solid to liquid studied by spectroscopic ellipsometry and ab initio calculation  

SciTech Connect (OSTI)

The temperature dependent optical properties of tin film from solid to liquid were studied by spectroscopic ellipsometry and ab initio molecular dynamics simulations. The dielectric function of liquid Sn was different from solid, and an interband transition near 1.5?eV was easily observed in solid while it apparently disappeared upon melting. From the evolution of optical properties with temperature, an optical measurement to acquire the melting point by ellipsometry was presented. From first principles calculation, we show that the local structure difference in solid and liquid is responsible for this difference in the optical properties observed in experiment.

Zhang, D. X.; Shen, B.; Zheng, Y. X.; Wang, S. Y.; Zhang, J. B.; Yang, S. D.; Zhang, R. J.; Chen, L. Y.; Wang, C. Z.; Ho, K. M.

2014-03-24T23:59:59.000Z

312

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

E-Print Network [OSTI]

correlation between permeability and porosity. This information was supplied by ARCO Oil 0 Gas Co. , Bureau of Economic Geology, University of Texas, Austin, and Rail Road Commission of Texas, 2) Neutron and density logs will be analyzed to calculate... of early Guadalupian (Upper Permian) age. The Johnson JL "AB" is a 840-acre lease6 operated by ARCO Oil & Gas Co. 1. 5. 2 Grayburg Formation The Grayburg Formation is a low-permeability Permian dolomite that lies between Queen and San Andres Formations...

Silva de Jesu?s, Bernardo Alberto

1991-01-01T23:59:59.000Z

313

Data:479bdbf6-c343-445a-b54d-893f27908180 | 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 Office of48d9ff47edf3a87dcc95b No revisione66e17fc7f7 No revisione18fe97cb-14d199c51f2d2-0fb8ef4ab1b6

314

Data:4afee058-5039-4bc5-b14d-97016ab28581 | 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 Office of48d9ff47edf3a87dcc95b No revisione66e17fc7f7d25b394 No revision hasdd6bec6169124ab62ee

315

Data:124fc24b-999e-4ab3-aa6c-33640afc3725 | 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 Office of48d9ff47edf3 No revision has been approvedffcd81-3241-484a-b7b3-bac27985d9fd

316

Data:Fae95a4d-9042-472f-81cc-6471374ab348 | 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 Home5b9fcbce19 No revision has been approved for thisd785796ade47 NoFae609c8-361f-45f9-9a78-bf0242b7f353 No revision4ab348 No

317

Data:Ca3573cf-221c-44ab-86ff-89eee32076ac | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c917-f9f8e1916066 No revision hasdc5d911f6f2 No revision

318

Data:873f3c80-4c64-4330-813c-54044054ab55 | 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 Office695810186 No revisione0a2d50bdf No revisionb27d098e Nod173ef850e7b37914bbdf Noc-54044054ab55 No revision has been

319

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

E-Print Network [OSTI]

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

Doss, Mildred A.; Hanfman, Deborah T.

1981-01-01T23:59:59.000Z

320

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

E-Print Network [OSTI]

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.

Alexander Bolonkin

2008-05-11T23:59:59.000Z

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Data:1242263f-ad03-4416-ab9d-2ae7c34dbc5d | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office of48d9ff47edf3 No revision has been approvedffcd81-3241-484a-b7b3-bac27985d9fd Nofffee29ae64ab9d-2ae7c34dbc5d No

322

Data:C8be76ce-4dfd-480e-bd9a-f48ab3f9ae60 | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c91 No revision has-f1dcce6c8fac Nof48ab3f9ae60 No revision has

323

Data:Dffacf2a-b9c1-4f34-a81c-01ecd91e3fe7 | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Pagec-01b596aa1744b55997c1cc No revision has been approved for this page. It isDff95b8a-b6ab-451f-a26e-7581ec11f69b No

324

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

E-Print Network [OSTI]

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

Borchert, Bernd

325

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

E-Print Network [OSTI]

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

326

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

SciTech Connect (OSTI)

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

Taioli, Simone [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Chemistry, University of Bologna, Bologna (Italy); Garberoglio, Giovanni [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Simonucci, Stefano [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Perugia (Italy); Department of Physics, University of Camerino, Camerino (Italy); Beccara, Silvio a [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Physics, University of Trento, Trento (Italy); Aversa, Lucrezia [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Nardi, Marco [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Trento (Italy); Institut fuer Physik, Humboldt-Universitaet zu Berlin, Berlin (Germany); Verucchi, Roberto [Institute of Materials for Electronics and Magnetism, FBK-CNR, Trento (Italy); Iannotta, Salvatore [Institute of Materials for Electronics and Magnetism, IMEM-CNR, Parma (Italy); Dapor, Maurizio [Interdisciplinary Laboratory for Computational Science, FBK-Center for Materials and Microsystems and University of Trento, Trento (Italy); Department of Materials Engineering and Industrial Technologies, University of Trento, Trento (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Padova (Italy); and others

2013-01-28T23:59:59.000Z

327

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

SciTech Connect (OSTI)

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.

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

2014-05-19T23:59:59.000Z

328

Data:24856027-dca6-412c-ab18-719705f8fa2f | 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 Office of48d9ff47edf3 No revision5af6d400c2d4-4797-b850-d42be48a30cf Nob718c0408b6 Nof1fdfcdca6-412c-ab18-719705f8fa2f

329

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

SciTech Connect (OSTI)

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.

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

2014-03-28T23:59:59.000Z

330

Ab Initio Study of Structure and Bonding of Strontium Clusters Yixuan Wang, Heinz-Ju1rgen Flad,*, and Michael Dolg  

E-Print Network [OSTI]

Ab Initio Study of Structure and Bonding of Strontium Clusters Yixuan Wang, Heinz-Ju1rgen Flad, Germany ReceiVed: January 6, 2000; In Final Form: March 23, 2000 Strontium clusters with 2 to 13 atoms functions for the equilibrium structures determined in correlated calculations. Strontium clusters behave

Birkenheuer, Uwe

331

J. Phys.: Condens. Matter 11 (1999) 1016310169. Printed in the UK PII: S0953-8984(99)06509-1 An ab initio density functional for penetrable spheres  

E-Print Network [OSTI]

crossover: the three-dimensional (3D) functional yields a reasonable 2D hard-disc functional, the exact 1D that can hold a single particle. Reversing this line of thought, one has been able to derive the 3DJ. Phys.: Condens. Matter 11 (1999) 10163­10169. Printed in the UK PII: S0953-8984(99)06509-1 An ab

Ott, Albrecht

332

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

E-Print Network [OSTI]

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

Matsik, Steven G.

333

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

E-Print Network [OSTI]

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

Li, Lian

334

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

E-Print Network [OSTI]

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

Militzer, Burkhard

335

Formation energy of -carbide using ab initio calculations Seung-Woo Seo, You Young Song, In Gee Kim, H. K. D. H. Bhadeshia  

E-Print Network [OSTI]

Formation energy of -carbide using ab initio calculations Seung-Woo Seo, You Young Song, In Gee Kim(Fe,Mn)3C with an anti-perovskite structure, known as -carbide, is easily found in strong, low is enhanced by the precipitation of -carbide, which is coherent with austenite, causes a shear band induced

Cambridge, University of

336

Preservation of Our World in the Wake of Change, Vol. VI A/B ISEEQS Pub. Jerusalem, Israel, 1996. Editor: Y. Steinberger  

E-Print Network [OSTI]

553 Preservation of Our World in the Wake of Change, Vol. VI A/B ISEEQS Pub. Jerusalem, Israel, Jerusalem 91904, Israel and G. Schiller Department of Field Crops and Natural Resources, Agricultural components. In wind- dispersed species, for example, selection for dispersal capacity may often favor small

Nathan, Ran

337

Ein Zylinder mit dem Radius R rollt ab auf zwei nicht dehnbaren Fden. Zu einem Zeitpunkt ist die Winkelgeschwindigkeit des Zylinders gleich  

E-Print Network [OSTI]

Aufgabe 1: Ein Zylinder mit dem Radius R rollt ab auf zwei nicht dehnbaren Fäden. Zu einem . Wie gro� ist die Geschwin- digkeit des Zentrums des Zylinders? Aufgabe 2. Ein Rad mit dem Radius 0r rollt auf einer Kreisbahn vom Radius 02l r= . Man bestimme die Lage der momentanen Rotationsachse und

Berlin,Technische Universität

338

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

E-Print Network [OSTI]

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

Schlegel, H. Bernhard

339

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]

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

Fritz, Harald

340

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

E-Print Network [OSTI]

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

Wehrli, Bernhard

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

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

E-Print Network [OSTI]

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

342

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

SciTech Connect (OSTI)

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

Veals, Jeffrey D.; Thompson, Donald L. [Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)] [Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)

2014-04-21T23:59:59.000Z

343

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

E-Print Network [OSTI]

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.

Pablo Echenique; J. L. Alonso; Ivan Calvo

2006-12-04T23:59:59.000Z

344

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

SciTech Connect (OSTI)

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.

Sotoudeh, M.; Mohammadizadeh, M. R., E-mail: zadeh@ut.ac.ir [Superconductivity Research Laboratory (SRL), Department of Physics, University of Tehran, North Kargar Ave., P.O. Box 14395-547, Tehran (Iran, Islamic Republic of); Hashemifar, S. J. [Departement of Physics, Isfahan University of Technology, 84156 83111, Isfahan (Iran, Islamic Republic of)] [Departement of Physics, Isfahan University of Technology, 84156 83111, Isfahan (Iran, Islamic Republic of); Abbasnejad, M. [Department of Physics, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of)] [Department of Physics, Shahid Bahonar University of Kerman, Kerman (Iran, Islamic Republic of)

2014-02-15T23:59:59.000Z

345

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

SciTech Connect (OSTI)

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.

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)

2014-07-15T23:59:59.000Z

346

EPR and ab initio calculation study on the EI4 center in 4H- and 6H-SiC  

SciTech Connect (OSTI)

We present results from electron paramagnetic resonance (EPR) studies of the EI4 EPR center in 4H- and 6H-SiC. The EPR signal of the EI4 center was found to be drastically enhanced in electron-irradiated high-purity semi-insulating materials after annealing at 700-750 deg. C. Strong EPR signals of the EI4 center with minimal interferences from other radiation-induced defects in irradiated high-purity semi-insulating materials allowed our more detailed study of the hyperfine (hf) structures. An additional large-splitting {sup 29}Si hf structure and {sup 13}C hf lines of the EI4 defect were observed. Comparing the data on the hf interactions and the annealing behavior obtained from EPR experiments and from ab initio supercell calculations of different carbon-vacancy-related complexes, we suggest a complex between a carbon vacancy-carbon antisite and a carbon vacancy at the third-neighbor site of the antisite in the neutral charge state, (V{sub C}-C{sub Si}V{sub C}){sup 0}, as a new defect model for the EI4 center.

Carlsson, P.; Son, N. T.; Janzen, E. [Department of Physics, Chemistry and Biology, Linkoeping University, SE-581 83 Linkoeping (Sweden); Gali, A. [Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8., H-1111 Budapest (Hungary); Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Isoya, J. [Graduate School of Library, Information and Media Studies, University of Tsukuba, 1-2 Kasuga, Tsukuba, Ibaraki 305-8550 (Japan); Morishita, N.; Ohshima, T. [Japan Atomic Energy Agency, 1233 Watanuki, Takasaki, Gunma 370-1292 (Japan); Magnusson, B. [Norstel AB, Ramshaellsvaegen 15, SE-602 38 Norrkoeping (Sweden)

2010-12-15T23:59:59.000Z

347

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

E-Print Network [OSTI]

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.

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

2015-02-10T23:59:59.000Z

348

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

E-Print Network [OSTI]

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.

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

2015-01-01T23:59:59.000Z

349

Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: an efficient ab initio approach  

E-Print Network [OSTI]

The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fractionation between complex minerals and fluids at high pressure, P, and temperature, T, representative for the Earth's crust and mantle. The method is tested by computation of the equilibrium fractionation of lithium isotopes between aqueous fluids and various Li bearing minerals such as staurolite, spodumene and mica. We are able to correctly predict the direction of the isotope fractionation as observed in the experiments. On the quantitative level the computed fractionation factors agree within 1.0 permil with the experimental values indicating predictive power of ab initio methods. We show that with ab initio methods we are able to investigate the underlying mechanisms driving the equilibrium isotope fractionation process, such as coordination of the fractionating elements, their bond strengths to the neighboring atoms, c...

Kowalski, Piotr M

2011-01-01T23:59:59.000Z

350

Data:32b0abb8-a929-4537-b5ed-ab1155e4aa0b | 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 Office of48d9ff47edf3 Noc7e1a8ffe No869d7ced0c4 Noddb932b8a3f1f38825451a93c-20c039f0b3ab-4537-b5ed-ab1155e4aa0b No

351

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]

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

Nguyen, Minh Tho

352

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

SciTech Connect (OSTI)

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

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

2012-10-01T23:59:59.000Z

353

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]

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...

Carrera, Juan J.; Chu, Shih-I; Tong, X. M.

2005-06-21T23:59:59.000Z

354

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]

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

Guo, Ting

355

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

E-Print Network [OSTI]

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

Mayne, Paul W.

356

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

E-Print Network [OSTI]

Discussion Fractal power spectra plotted upside-down Comment on ``Scaling of power spectrum. Dimri and Pra- kash interpret their results as demonstrating a fractal pattern in the fossil record or not the underlying data are fractal. Similarly, their use of interpolated time series (in their ¢gures 1b,d, 2a,b, 3a

Kirchner, James W.

357

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

SciTech Connect (OSTI)

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.

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

2013-04-10T23:59:59.000Z

358

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

E-Print Network [OSTI]

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

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

2014-05-20T23:59:59.000Z

359

Examples of the use of PRA in the design process and to support modifications  

SciTech Connect (OSTI)

Many, if not most, of the world`s commercial nuclear power plants have been the subject of plant-specific probabilistic safety assessments (PSAs). A growing number of other nuclear facilities as well as other types of industrial installations have been the focus of plant-specific PSAs. Such studies have provided valuable information concerning the nature of the fisk of the individual facility and have been utilized to identify opportunities to manage that risk. This paper explores the risk management activities associated with three diverse facilities to demonstrate the versatility of the use of PSA to support risk related decision making. The three facilities considered are a DOE research reactor with an extensive operating history, a proposed DOE research reactor in the advanced conceptual design phase and an offshore unmanned oil and gas installation.

Johnson, D.H.; Bley, D.C.; Lin, J.C. [PLG, Inc., Newport Beach, CA (United States); Schueller, J.; van Otterloo, R.W. [Keuring van Elektrotechnische Materialen NV, Arnhem (Netherlands); Ramsey, C.T.; Linn, M.A. [Oak Ridge National Lab., TN (United States)

1993-09-07T23:59:59.000Z

360

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

Office of Environmental Management (EM)

45 Roger Seitz SRNL 46 David Sevougian SNL Name AgencyCompany Affliation 47 Greg Shott NSTec 48 Linda Suttora DOE EM 49 John Tauxe Neptune 50 Candice Trummell DOE EM 51 David Ward...

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Microsoft Word - P&RA CoP Techncial Exchange Final Agenda 2014...  

Office of Environmental Management (EM)

Waste Landfill Performance Assessment Updates for New Waste Streams, Mr. Greg Shott (NSTec) 3:15 - 3:30 pm Break 3:30 - 4:30 pm Use of Probabilistic Performance Assessment in...

362

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

SciTech Connect (OSTI)

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.

Donald Helton; Hossein Esmaili; Robert Buell

2011-03-01T23:59:59.000Z

363

An evaluation of internal event level 1 PRA methods used in NUREG-1150  

SciTech Connect (OSTI)

As part of the effort to support NUREG-1150, Sandia National Laboratories and its subcontractors have developed innovative techniques for efficiently performing internal event Level I probabilistic risk assessments. This methodology is one of the alternatives for industry to use in performing individual plant evaluations in the future. While this new methodology was very successful, there are some areas where improvements can be made. This paper evaluates the strengths and weaknesses of the methodology and makes some important recommendations for modifications in order to provide insights to future users. 10 refs.

Camp, A.L.; Cramond, W.R.

1989-01-01T23:59:59.000Z

364

Microsoft Word - 2011-09-16 - PRA Paper - Final Clean - Rev 1...  

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

1270 Next Generation Nuclear Plant Probabilistic Risk Assessment White Paper September 2011 DISCLAIMER This information was prepared as an account of work sponsored by an agency of...

365

PoS(PRA2009)065 Galaxy transformation in dense environments: A  

E-Print Network [OSTI]

from the low-density field population of galaxies in the local Universe which are predominantly spirals der Heyden Astronomy Department, Univ. of Cape Town, Private Bag X3, Rondebosch 7701, South Africa E, Observatory 7935, South Africa U. Fritze, R. Kotulla Centre for Astrophysics Research, Univ. of Hertfordshire

Kraan-Korteweg, Renée C.

366

Level 3 PRA Reoprt.DRAFT.9.13.14.0030.docx.docx  

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

dispersion model tend to over predict radionuclide concentrations, and under predict radionuclide spread. 6 The Hybrid Single Particle Lagrangian Integrated Trajectory...

367

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLasDelivered energy consumption byAbout SRNL HomeYoung InventorNothing AboutPower ProjectsThermal

368

oganesian1_ab  

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369

Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-T{sub c} superconductivity  

SciTech Connect (OSTI)

We report ab initio linear-response calculations of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting properties are calculated in detail at various pressures and the normal-pressure results are found to agree well with the experiment. Factors accounting for the relatively low critical temperatures T{sub c} in transition metal compounds with light elements are considered and the possible ways of increasing T{sub c} are discussed.

Maksimov, E. G., E-mail: maksimov@lpi.ru; Ebert, S. V. [Lebedev Physics Institute (Russian Federation); Magnitskaya, M. V.; Karakozov, A. E. [Vereshchagin Institute for High Pressure Physics (Russian Federation)

2007-10-15T23:59:59.000Z

370

Data:Ea43bc44-3582-4e61-bd22-ca89c866ab64 | Open Energy Information  

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371

Data:F337df00-9cde-4882-b719-f2b98e5957ab | Open Energy Information  

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372

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373

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374

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375

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376

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377

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378

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379

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380

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381

Data:24ec861d-2da5-4bb3-bdeb-fc47dc9d2ab7 | Open Energy Information  

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382

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383

Data:260e0a75-a7ec-43b1-90d4-0346e2ab598d | Open Energy Information  

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384

Data:262c161e-c0de-48ab-8b4d-629ad89e03fe | Open Energy Information  

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385

Data:263fe36a-0dee-4eb0-80ca-5f6ab9085be4 | Open Energy Information  

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386

Data:26766b49-a23f-4662-bb0f-af496e6ab65f | Open Energy Information  

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387

Data:267776e3-1e8f-4fa8-ab42-9c1d5e304a97 | Open Energy Information  

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388

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

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389

Data:2858d109-8755-426c-9ca9-c93c61cc6ab8 | Open Energy Information  

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390

Data:28c0fb55-a132-4d8b-9b3d-ffe6edc47ab2 | Open Energy Information  

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391

Data:B15abf7b-2892-474c-a3cb-c5c8dbbd98ab | Open Energy Information  

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392

Data:B9e7092e-144e-4da4-80ab-23d55f5b4b50 | Open Energy Information  

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393

Data:Bd3582b5-231a-4031-83e6-d92961ab2b87 | Open Energy Information  

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394

Data:06ae4a4e-77ea-4e94-bf01-797bf16ff8ab | Open Energy Information  

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395

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396

Data:4ae0d9de-097e-42a1-8ce7-169124ab62ee | Open Energy Information  

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397

Data:4ce60f48-c2ac-449f-b745-9ab1009e8428 | Open Energy Information  

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398

Data:4d4a91d5-374b-4a49-ab62-3b7d82c39194 | Open Energy Information  

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399

Data:4da4ae56-74b9-48ab-830e-da648de0bb50 | Open Energy Information  

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400

Data:4daa2810-d765-4458-a6bd-ab36cf2af70b | Open Energy Information  

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401

Data:0a0d42ce-1e97-4ebb-8755-ee29333c4ab2 | Open Energy Information  

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402

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403

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404

Data:147c6201-f26b-42d8-afbf-7ef136e5ab03 | Open Energy Information  

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405

Data:148d486d-9cd7-46fa-ab57-ef76d04290ba | Open Energy Information  

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406

Data:14c96590-86a8-4cc8-8277-e66ec4ab1398 | Open Energy Information  

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407

Data:A4c9381e-4783-48aa-855d-51ab1d63ba90 | Open Energy Information  

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408

Data:A6fc396e-3ef4-46a8-ae07-5ab18084c579 | Open Energy Information  

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409

Data:Ab073b2a-ecb4-48fe-a008-7948ff496cce | Open Energy Information  

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410

Data:Ab37f2f5-98da-44fe-9022-1bd07c0b1c9a | Open Energy Information  

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411

Data:Ab43dcc9-7038-4e96-b8ff-1f5fff80ef49 | Open Energy Information  

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412

Data:Ab4aa418-a299-4f23-b5ee-ac3981b9eefb | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 No revision has beena8c-15b027f68207 No786ab970010

413

Data:Ab4d4be7-8371-4558-a66b-8492e0d3af89 | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 No revision has beena8c-15b027f68207 No786ab970010492e0d3af89 No

414

Data:Ab4fc83c-ad54-4de3-9ead-df5e554b55fd | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 No revision has beena8c-15b027f68207 No786ab970010492e0d3af89

415

Data:Abe00d44-2e45-45ff-a690-7ab7534bdefc | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 NoAbd7f871-1cef-4e3a-b902-0938d3a4b37d No revision has

416

Data:Abe398ae-d3b6-4e6e-9181-24ab0cc00478 | 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 Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 NoAbd7f871-1cef-4e3a-b902-0938d3a4b37d No revision

417

Data:Ace5ab4d-0333-4bac-bf51-eedd0bf24913 | 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 onb5-dcc1fcffd1f2 No revision has been approved for this page. ItAce5ab4d-0333-4bac-bf51-eedd0bf24913 No revision has been

418

Data:Afc1b417-f433-443e-82f0-2a2ca8ab6d04 | 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 onb5-dcc1fcffd1f2 No revision has beenb2f1-0963489fea4eAfc1b417-f433-443e-82f0-2a2ca8ab6d04 No revision has been approved

419

Data:Fbc7a7bd-03ca-42ce-a9de-795a5d445ab2 | 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 Home5b9fcbce19 No revision has been approved for thisd785796ade4709e636e4428 NoFbc7a7bd-03ca-42ce-a9de-795a5d445ab2 No revision has

420

Data:915b63b4-1ff4-47f7-ab2f-69a1efe6991c | 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 Office695810186 No revisione0a2d50bdf35248292f1 No revision has been approvedfe016d0f6a45f7-ab2f-69a1efe6991c No

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Data:91ad7d12-3f66-4137-967a-3c0492ab8f41 | 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 Office695810186 No revisione0a2d50bdf35248292f1 No revision has been040c1bfd8d No revision hasa-3c0492ab8f41 No

422

Data:94c4d271-9c43-4f50-8b51-7e54357ab41e | 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 Office695810186 No revisione0a2d50bdf35248292f1 No789501c8a3b5 No revision hase-9896c2a9a0f7 No revision7e54357ab41e No

423

Data:9cf9e6da-0907-4ff4-8c02-19036bfef1ab | 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 Office695810186 Nod2db5b31cb44 No revision has been approved095c1f504b Noedd675b86a53 No4e-ccc3df2954e1c02-19036bfef1ab

424

Data:9d95d617-133f-4ec6-94eb-ab811f7c29b7 | 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 Office695810186 Nod2db5b31cb44 No revision has beenfcf13f143bb No revision has been44632c851 Noec6-94eb-ab811f7c29b7 No

425

Data:C7a9ef3b-5a52-4775-a949-617ab3133c91 | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c91 No revision has been approved for this page. It is currently

426

Data:C88b08db-424e-412d-ab9c-73649af7b6de | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c91 No revision has-f1dcce6c8fac No revision has

427

Data:C90755a1-17ba-4b9a-b0ba-e4671517a041 | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c91 No revision

428

Data:C9134927-670f-4f0a-b979-76a43f5e2ba0 | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c91 No

429

Data:Caae3ee7-ac64-400a-b41e-72b051525c14 | 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 onb5-dcc1fcffd1f2bb71-d4159a938742 No revision617ab3133c917-f9f8e1916066-f8d281e6002f No revision has been

430

Data:Cb9abc33-c992-4c08-ab5b-085986e1af4f | 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 onb5-dcc1fcffd1f2bb71-d4159a938742e80b26cc4 No revision has been approved forCb9abc33-c992-4c08-ab5b-085986e1af4f No

431

Data:Cc26c029-50bd-4287-871f-3c7a2a58c9ab | 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 onb5-dcc1fcffd1f2bb71-d4159a938742e80b26cc4 No revision has been930896a No revision has beenfd0e3b6109ff-3c7a2a58c9ab No

432

Data:D0d586b7-368d-472f-9bd7-31fe831ab37a | 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 Pagec-01b596aa1744 No revision has been approved for this1e-67de4b817342 No revision hasfe831ab37a No revision has been

433

Data:D5e7e162-1ab3-4575-895b-fb991a04a8e5 | 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 Pagec-01b596aa1744 No revision has been approved97069579d6 Nob2d2-b9d0456a138a No9855-451273353a58ab3-4575-895b-fb991a04a8e5 No

434

Data:D73cc059-f371-45cc-b94a-b408ff02d14e | 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 Pagec-01b596aa1744 No revision has been approved97069579d6d-b16b-9fabe37583c1 Nof7bb0b7d4f25a-b408ff02d14e No revision has been

435

Data:Dc5b1442-0d24-494f-803f-ee3679ab3b7a | 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 Pagec-01b596aa1744 No revisionDbdad3b1-04dc-40cd-843e-921faaade910 No revision has4e4-9e75-2cdc226c832a No679ab3b7a No revision

436

Data:E09f093a-052d-429c-8b50-453905ab1564 | 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 Pagec-01b596aa1744b55997c1cc No revision has been approved for this page.db4f66f44 No revisioncfdf7c886863 Nof1ce25a83ab1564 No

437

Data:78bb19f9-22b9-43bf-8ab0-88fc3bae3f73 | 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 Office695810186 No revision has6a0216321b Nof667a9d7d88 No revision has beenbf-8ab0-88fc3bae3f73 No revision has been

438

Data:7a3a5383-141f-4377-b91f-bb587861b5ab | 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 Office695810186 No revision has6a0216321b Nof667a9d7d88 No revisionc5a53c0de Noc498c25355de56416895 Nob91f-bb587861b5ab

439

Data:7e6cc0c4-667c-46ca-ad8e-2465f063ab74 | 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 Office695810186 No revision has6a0216321bfd-b46c-2ea652fe29af No revision has beenc4-8102-c4a4a85abc90f063ab74 No

440

Data:82b8000a-cc44-41ea-bec0-b88c69ab6c62 | 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 Office695810186 No revisione0a2d50bdf No revision has9-c45258b300ac Noc1e69d7992 No050573 No revision hasc69ab6c62 No

Note: This page contains sample records for the topic "ab usive pra" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Data:32a0d700-fc02-424e-a93c-20c039f0b3ab | 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 Office of48d9ff47edf3 Noc7e1a8ffe No869d7ced0c4 Noddb932b8a3f1f38825451a93c-20c039f0b3ab No revision has been approved

442

Data:3310e7de-f4c4-4efe-8e5a-f0cb1ab95150 | 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 Office of48d9ff47edf3 Noc7e1a8ffe No869d7ced0c4aa77f45ad4a No revision has been approved567300 No26b96058a6cb1ab95150

443

Data:3da53f69-28ca-4c89-b263-5aecb1ab1178 | 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 Office of48d9ff47edf3a87dcc95b No revision has been approved for5-4287-ac79-15c98d33017caecb1ab1178 No revision has

444

Data:3da978f9-b25f-40a0-9666-6d9a4ab752c9 | 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 Office of48d9ff47edf3a87dcc95b No revision has been approved for5-4287-ac79-15c98d33017caecb1ab1178 No revision

445

Data:40728d20-e3c1-4038-81d1-a876e133ab8a | 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 Office of48d9ff47edf3a87dcc95b No revision has beend26-1acc36863a1d No8-b13b41761ee4 Nof4bf7241 No6e133ab8a No revision

446

Ab initio molecular orbital studies of the structure and stability of the BeAl/sub 2/F/sub 8/ complex  

SciTech Connect (OSTI)

Ab initio molecular orbital calculations have been carried out on the 1:2 metal halide complex BeAl/sub 2/F/sub 8/ using a minimal basis set. Seven possible structures with different fluorine bridging combinations were considered. The most stable structure has D/sub 2d/ symmetry with a tetracoordinated beryllium in a tetrahedral configuration. Generally, structures with high coordination numbers for beryllium were more stable than those with low coordination numbers. A ring structure with beryllium in a trigonal configuration was also among the more favorable structures. 15 references, 1 figure, 2 tables.

Curtiss, L.A.; Heinricher, A.

1982-01-01T23:59:59.000Z

447

AB INITIO EQUATION OF STATE FOR HYDROGEN-HELIUM MIXTURES WITH RECALIBRATION OF THE GIANT-PLANET MASS-RADIUS RELATION  

SciTech Connect (OSTI)

Using density functional molecular dynamics simulations, we determine the equation of state (EOS) for hydrogen-helium mixtures spanning density-temperature conditions typical of giant-planet interiors, {approx}0.2-9 g cm{sup -3} and 1000-80,000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive EOS table with 391 density-temperature points is constructed and the results are presented in the form of a two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship that makes the hottest exoplanets increase in radius by {approx}0.2 Jupiter radii at fixed entropy and for masses greater than {approx}0.5 Jupiter mass. This change is large enough to have possible implications for some discrepant ''inflated giant exoplanets''.

Militzer, B. [Departments of Earth and Planetary Science and of Astronomy, University of California, Berkeley, CA 94720 (United States); Hubbard, W. B. [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85721 (United States)

2013-09-10T23:59:59.000Z

448

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

E-Print Network [OSTI]

Using density functional molecular dynamics simulations, we determine the equation of state for hydrogen-helium mixtures spanning density-temperature conditions typical of giant planet interiors, ~0.2-9 g/cc and 1000-80000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive equation of state (EOS) table with 391 density-temperature points is constructed and the results are presented in form of two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship which makes the hottest exoplanets increase in rad...

Militzer, B

2013-01-01T23:59:59.000Z

449

Bonding Structure of Phenylacetylene on Hydrogen-Terminated Si(111) and Si(100): Surface Photoelectron Spectroscopy Analysis and Ab Initio Calculations  

SciTech Connect (OSTI)

Interfaces between phenylacetylene (PA) monolayers and two silicon surfaces, Si(111) and Si(100), are probed by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and the results are analyzed using ab initio molecular orbital calculations. The monolayer systems are prepared via the surface hydrosilylation reaction between PA and hydrogen-terminated silicon surfaces. The following spectral features are obtained for both of the PA-Si(111) and PA-Si(100) systems: a broad {pi}-{pi}* shakeup peak at 292 eV (XPS), a broad first ionization peak at 3.8 eV (UPS), and a low-energy C 1s {yields} {pi}* resonance peak at 284.3 eV (NEXAFS). These findings are ascribed to a styrene-like {pi}-conjugated molecular structure at the PA-Si interface by comparing the experimental data with theoretical analysis results. A conclusion is drawn that the vinyl group can keep its {pi}-conjugation character on the hydrogen-terminated Si(100) [H:Si(100)] surface composed of the dihydride (SiH{sub 2}) groups as well as on hydrogen-terminated Si(111) having the monohydride (SiH) group. The formation mechanism of the PA-Si(100) interface is investigated within cluster ab initio calculations, and the possible structure of the H:Si(100) surface is discussed based on available data.

M Kondo; T Mates; D Fischer; F Wudl; E Kramer

2011-12-31T23:59:59.000Z

450

The interactive effects of pH, surface tension, and solution density for flotation systems for separation of equivalent-density materials: separation of ABS from HIPS  

SciTech Connect (OSTI)

This paper presents the results of research being conducted at Argonne National Laboratory, to develop a cost-effective and environmentally acceptable process for the separation of high-value plastics from discarded household appliances. The process under development has separated high-purity (greater than 99.5%) acrylonitrile-butadiene-styrene (ABS) and high-impact polystyrene (HIPS) from commingled plastics generated by appliance-shredding and metal recovery operations. Plastics of similar densities, such as ABS and HIPS are further separated by using a chemical solution. By controlling the surface tension, the density and the temperature of the chemical solution, we are able to selectively float/separate plastics that have equivalent densities. In laboratory-scale tests, this technique has proven highly effective in recovering high-purity plastics materials from discarded household appliances and other obsolete durable goods. A pilot plant is under construction to demonstrate and assess the technical and economic performance of this process. In this paper, we examine the technical and economic issues that affect the recovery and separation of plastics and provide an update on Argonne`s plastics separation research and development activities.

Karvelas, D.E.; Jody, B.J.; Pomykala, J.A.; Daniels, E.J.

1996-07-01T23:59:59.000Z

451

Ab-initio coupled-cluster effective interactions for the shell model: Application to neutron-rich oxygen and carbon isotopes  

E-Print Network [OSTI]

We derive and compute effective valence-space shell-model interactions from ab-initio coupled-cluster theory and apply them to open-shell and neutron-rich oxygen and carbon isotopes. Our shell-model interactions are based on nucleon-nucleon and three-nucleon forces from chiral effective-field theory. We compute the energies of ground and low-lying states, and find good agreement with experiment. In particular our calculations are consistent with the N=14, 16 shell closures in oxygen-22 and oxygen-24, while for carbon-20 the corresponding N=14 closure is weaker. We find good agreement between our coupled-cluster effective-interaction results with those obtained from standard single-reference coupled-cluster calculations for up to eight valence neutrons.

G. R. Jansen; J. Engel; G. Hagen; P. Navratil; A. Signoracci

2014-02-11T23:59:59.000Z

452

Data:Ecc95e82-d30d-471e-b2ab-b3a465d824bd | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Pagec-01b596aa1744b55997c1cc No revisionEc01d6d9-0b5c-46e0-8010-da811753d74aEcc95e82-d30d-471e-b2ab-b3a465d824bd No revision

453

Data:Bbeef77a-b845-40d1-97cd-d4b34db32d5e | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onb5-dcc1fcffd1f2 No revision has38865d08d442d74d244d9f062625d8Bbeef77a-b845-40d1-97cd-d4b34db32d5e No revision has been

454

Data:478cc936-1719-471a-a152-0fb8ef4ab1b6 | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office of48d9ff47edf3a87dcc95b No revisione66e17fc7f7 No revisione18fe97cb-14d199c51f2d2-0fb8ef4ab1b6 No revision has

455

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456

Data:Ab9fbdb3-64e1-4925-b4b1-90d2af16f003 | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Office695810186Aade79ec-8628-4e5e-a921-24d1b399e432 No revision hasAb9fbdb3-64e1-4925-b4b1-90d2af16f003 No revision has

457

Data:Abd7f871-1cef-4e3a-b902-0938d3a4b37d | Open Energy Information  

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458

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459

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460

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461

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462

Ab initio molecular dynamics simulations of ion-solid interactions in Gd2Zr2O7 and Gd2Ti2O7  

SciTech Connect (OSTI)

The development of ab initio molecular dynamics (AIMD) method has made it a powerful tool in describing ion-solid interactions in materials, with identification determination of threshold displacement energies with ab initio accuracy, and prediction of new mechanism for defect generation and new defective states that are different from classical molecular dynamics (MD) simulations. In the present work, this method is employed to study the low energy recoil events in Gd2Zr2O7 and Gd2Ti2O7. The weighted average threshold displacement energies in Gd2Zr2O7 are determined to be 38.8 eV for Gd, 41.4 eV for Zr, 18.6 eV for O48f, and 15.6 eV for O8b, which are smaller than the respective values of 41.8, >53.8, 22.6 and 16.2 eV in Gd2Ti2O7. It reveals that all the ions in Gd2Zr2O7 are more easily displaced than those in Gd2Ti2O7, and anion order-disorder are more likely to be involved in the displacement events than cation disordering. The average charge transfer from the primary knock-on atom to its neighbors is estimated to be ~0.15, ~0.11-0.27 and ~0.1-0.13 |e| for Gd, Zr (or Ti), and O, respectively. Negligence of the charge transfer in the interatomic potentials may result in the larger threshold displacement energies in classical MD.

Wang, X J [University of Electronic Science and Technology of China (UESTC); Xiao, Haiyan [University of Tennessee, Knoxville (UTK); Zu, X T [University of Electronic Science and Technology of China (UESTC); Zhang, Yanwen [ORNL; Weber, William J [ORNL

2013-01-01T23:59:59.000Z

463

The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory  

SciTech Connect (OSTI)

Electronic structure methods were used to calculate the aqueous reaction energies for hydrogenolysis, dehydrochlorination, and nucleophilic substitution by OH- of 4,4¢-DDT. Thermochemical properties ¢Hf° (298.15 K), S° (298.15 K, 1 bar), ¢GS (298.15 K, 1 bar) were calculated by using ab initio electronic structure calculations, isodesmic reactions schemes, gas-phase entropy estimates, and continuum solvation models for a series of DDT type structures (p-C6H4Cl)2-CH-CCl3, (p-C6H4Cl)2-CH-CCl2¥, (p-C6H4Cl)2-CHCHCl2, (p-C6H4Cl)2-CdCCl2, (p-C6H4Cl)2-CH-CCl2OH, (p-C6H4Cl)2-CH-CCl(dO), and (p-C6H4-Cl)2-CH-COOH. On the basis of these thermochemical estimates, the overall aqueous reaction energetics of hydrogenolysis, dehydrochlorination, and hydrolysis of 4,4¢-DDT were estimated. The results of this investigation showed that the dehydrochlorination and hydrolysis reactions have strongly favorable thermodynamics in the standard state, as well as under a wide range of pH conditions. For hydrogenolysis with the reductant aqueous Fe(II), the thermodynamics are strongly dependent on pH, and the stability region of the (p-C6H4Cl)2-CH-CCl2¥(aq) species is a key to controlling the reactivity in hydrogenolysis. These results illustrate the use of ab initio electronic structure methods to identify the potentially important environmental degradation reactions by calculation of the reaction energetics of a potentially large number of organic compounds with aqueous species in natural waters.

Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Apra, Edoardo; Windus, Theresa L.; Zhan, Chang-Guo; Tratnyek, Paul G.

2004-07-08T23:59:59.000Z

464

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]

-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes energy calculations for a growing single-wall nanotube in contact with a Ni catalyst particle. We propose of Single-Wall Carbon Nanotubes: An Ab Initio Study Young Hee Lee,1,2 Seong Gon Kim,1, * and David Tománek1

465

Please return this completed form to The Cambridge Foundation, 1 Quayside, Bridge Street, Cambridge CB5 8AB Do not send this form to your bank, return it directly to the Cambridge Foundation  

E-Print Network [OSTI]

Please return this completed form to The Cambridge Foundation, 1 Quayside, Bridge Street, Cambridge CB5 8AB Do not send this form to your bank, return it directly to the Cambridge Foundation The Cambridge Foundation Isaac Newton Institute for Mathematical Sciences Please insert name and address below

466

GENOVIS AB, Box 790, SE-220 07 LUND, SWEDEN Phone +46 46 10 12 30 Fax +46 46 12 80 20 info@genovis.com www.genovis.com  

E-Print Network [OSTI]

GENOVIS AB, Box 790, SE-220 07 LUND, SWEDEN Phone +46 46 10 12 30 Fax +46 46 12 80 20 info LUND, SWEDEN Phone +46 46 10 12 30 Fax +46 46 12 80 20 info@genovis.com www.genovis.com APPLICATION

Lebendiker, Mario

467

Angels in Islam: a commentary with selected translations of Jal?l al-D?n al-Suy???’s Al-?ab?’ik f? akhb?r almal?’ik (The Arrangement of the Traditions about Angels)   

E-Print Network [OSTI]

This thesis presents a commentary with selected translations of Jal?l al-D?n cAbd al- Ra?m?n al-Suy???’s Al-?ab?’ik f? akhb?r al-mal?’ik (The Arrangement of the Traditions about Angels). The work is a collection of around ...

Burge, Stephen Russell

2010-01-01T23:59:59.000Z

468

Boron nitride formation on magnesium studied by ab initio calculations S. Riikonen,1 A. S. Foster,1,2 A. V. Krasheninnikov,1,3 and R. M. Nieminen1,*  

E-Print Network [OSTI]

Boron nitride formation on magnesium studied by ab initio calculations S. Riikonen,1 A. S. Foster,1 of the art method for producing boron nitride nanotubes in which magnesium has been speculated to act boron and nitrogen containing molecules. We observe that magnesium promotes boron-nitride BN molecule

Krasheninnikov, Arkady V.

469

1234526789A45B85C4DE85E8 678159AB65BCD9EF5A4F1B65BA5E7C5  

E-Print Network [OSTI]

12345 1234526789A45B85C4DE85E8 678159AB65BCD9EF5A4F1B65BA5E7C5 F1ADBA755 4475A9A74A8B555D275.6.5 Optimisation pour les systèmes anisotropes . . . . . . . . . . . . . . . . 33 3 Validation du code

470

1234526789A45B85C4DE85E8 678159AB65BCD9EF5A4F1B65BA5E7C5  

E-Print Network [OSTI]

12345 1234526789A45B85C4DE85E8 678159AB65BCD9EF5A4F1B65BA5E7C5 F1ADBA755 4475A9A74A8B555D275;2.6.5 Optimisation pour les systèmes anisotropes . . . . . . . . . . . . . . . . 33 3 Validation du code

Paris-Sud XI, Université de

471

An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical  

SciTech Connect (OSTI)

We have studied the B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}–X{sup ~} band system in the 450–500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}–A{sup ~} {sup 2}B{sub 1} bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

Grimminger, Robert; Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States); Sheridan, Phillip M. [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)] [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)

2014-04-28T23:59:59.000Z

472

A newly discovered DLA and associated Ly-alpha emission in the spectra of the gravitationally lensed quasar UM 673A,B  

E-Print Network [OSTI]

The sightline to the brighter member of the gravitationally lensed quasar pair UM 673A,B intersects a damped Lyman-alpha system (DLA) at z = 1.62650 which, because of its low redshift, has not been recognised before. Our high quality echelle spectra of the pair, obtained with HIRES on the Keck I telescope, show a drop in neutral hydrogen column density N(H I) by a factor of at least 400 between UM 673A and B, indicating that the DLA's extent in this direction is much less than the 2.7 kpc separation between the two sightlines at z = 1.62650. By reassessing this new case together with published data on other QSO pairs, we conclude that the typical size (radius) of DLAs at these redshifts is R ~ (5 +/- 3) kpc, smaller than previously realised. Highly ionized gas associated with the DLA is more extended, as we find only small differences in the C IV absorption profiles between the two sightlines. Coincident with UM 673B, we detect a weak and narrow Ly-alpha emission line which we attribute to star formation acti...

Cooke, Ryan; Steidel, Charles C; King, Lindsay J; Rudie, Gwen C; Rakic, Olivera

2010-01-01T23:59:59.000Z

473

Ab initio study of radium monofluoride, RaF, as a candidate to search for P- and T,P- violation effects  

E-Print Network [OSTI]

Relativistic ab initio calculations have been performed to assess the suitability of RaF for experimental search of P- and T,P-violating interactions. The parameters of P- and T,P-odd terms of the spin-rotational Hamiltonian have been calculated for the ${^2}\\Sigma$ electronic ground state of RaF molecule. They include the parameter $W_a$, which is critical in experimental search for nuclear anapole moment and the parameters $W_d$ and $W_{\\rm SP}$ required to obtain restrictions on the electric dipole moment of the electron and T,P-odd scalar-pseudoscalar interactions, respectively. The parameter $X$ corresponding to the "volume effect" in the T,P$-$odd interaction of the $^{223}$Ra nuclear Schiff moment with electronic shells of RaF has also been computed. Spectroscopic and hyperfine structure constants for $^{223}$RaF and $^{223}$Ra$^+$ have been computed as well, demonstrating the accuracy of the methods employed.

A. D. Kudashov; A. N. Petrov; L. V. Skripnikov; N. S. Mosyagin; T. A. Isaev; R. Berger; A. V. Titov

2014-09-20T23:59:59.000Z

474

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]

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.

Duguet, T; Ebran, J -P; Lesinski, T; Somà, V

2015-01-01T23:59:59.000Z

475

Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution  

SciTech Connect (OSTI)

In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schroedinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schroedinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes in this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems.

Yamamoto, Takeshi; Kato, Shigeki [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

2007-06-14T23:59:59.000Z

476

A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant  

E-Print Network [OSTI]

Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence...

Kundic, T; Colley, W N; Gott, J R; Rhoads, J E; Wang, Y; Bergeron, L E; Gloria, K A; Long, D C; Malhotra, S; Wambsganss, J; Kundic, Tomislav; Turner, Edwin L.; Colley, Wesley N.; Rhoads, James E.; Wang, Yun; Bergeron, Louis E.; Gloria, Karen A.; Long, Daniel C.; Malhotra, Sangeeta; Wambsganss, Joachim

1996-01-01T23:59:59.000Z

477

A Robust Determination of the Time Delay in 0957+561A,B and a Measurement of the Global Value of Hubble's Constant  

E-Print Network [OSTI]

Photometric monitoring of the gravitational lens system 0957+561A,B in the g and r bands with the Apache Point Observatory (APO) 3.5 m telescope during 1996 shows a sharp g band event in the trailing (B) image light curve at the precise time predicted from the observation of an event during 1995 in the leading (A) image with a delay of 415 days. This success confirms the "short delay," and the lack of any feature at a delay near 540 days rejects the "long delay" for this system, resolving a long-standing controversy. A series of statistical analyses of our light curve data yield a best fit delay of 417 +/- 3 days (95% confidence interval). Recent improvements in the modeling of the lens system (consisting of a galaxy and cluster) allow us to derive a value of the global (at z = 0.36) value of Hubble's constant H_0 using Refsdal's method, a simple and direct distance determination based on securely understood physics and geometry. The result is H_0 = 63 +/- 12 km/s/Mpc (for Omega = 1) where this 95% confidence interval is dominated by remaining lens model uncertainties.

Tomislav Kundic; Edwin L. Turner; Wesley N. Colley; J. Richard Gott, III; James E. Rhoads; Yun Wang; Louis E. Bergeron; Karen A. Gloria; Daniel C. Long; Sangeeta Malhotra; Joachim Wambsganss

1997-01-08T23:59:59.000Z

478

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,?1) in the gas phase  

SciTech Connect (OSTI)

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = ?1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including ?, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup ?1} above the minima of the corresponding PESs.

Yaghlane, Saida Ben [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia)] [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707 (United States); Linguerri, Roberto; Hochlaf, Majdi, E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France)] [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2013-11-07T23:59:59.000Z

479

Velocity Curve Analysis of the Spectroscopic Binary Stars NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas by the Non-linear Least Squares  

E-Print Network [OSTI]

Using measured radial velocity data of nine double lined spectroscopic binary systems NSV 223, AB And, V2082 Cyg, HS Her, V918 Her, BV Dra, BW Dra, V2357 Oph, and YZ Cas, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Mohebi (2007a) and Karami & Teimoorinia (2007). Our numerical results are in good agreement with those obtained by others using more traditional methods.

K. Karami; R. Mohebi; M. M. Soltanzadeh

2008-08-13T23:59:59.000Z

480

Physical origins of weak H{sub 2} binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons  

SciTech Connect (OSTI)

We have performed ab initio density functional theory calculations, incorporating London dispersion corrections, to study the absorption of molecular hydrogen on zigzag graphene nanoribbons whose edges have been functionalized by OH, NH{sub 2}, COOH, NO{sub 2}, or H{sub 2}PO{sub 3}. We find that hydrogen molecules always preferentially bind at or near the functionalized edge, and display induced dipole moments. Binding is generally enhanced by the presence of polar functional groups. The largest gains are observed for groups with oxygen lone pairs that can facilitate local charge reorganization, with the biggest single enhancement in adsorption energy found for “strong functionalization” by H{sub 2}PO{sub 3} (115 meV/H{sub 2} versus 52 meV/H{sub 2} on bare graphene). We show that for binding on the “outer edge” near the functional group, the presence of the group can introduce appreciable contributions from Debye interactions and higher-order multipole electrostatic terms, in addition to the dominant London dispersion interactions. For those functional groups that contain the OH moiety, the adsorption energy is linearly proportional to the number of lone pairs on oxygen atoms. Mixed functionalization with two different functional groups on a graphene edge can also have a synergistic effect, particularly when electron-donating and electron-withdrawing groups are combined. For binding on the “inner edge” somewhat farther from the functional group, most of the binding again arises from London interactions; however, there is also significant charge redistribution in the ? manifold, which directly reflects the electron donating or withdrawing capacity of the functional group. Our results offer insight into the specific origins of weak binding of gas molecules on graphene, and suggest that edge functionalization could perhaps be used in combination with other strategies to increase the uptake of hydrogen in graphene. They also have relevance for the storage of hydrogen in porous carbon materials, such as activated carbons.

Ulman, Kanchan; Bhaumik, Debarati [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560064 (India)] [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560064 (India); Wood, Brandon C. [Quantum Simulations Group, Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, California 94550 (United States)] [Quantum Simulations Group, Lawrence Livermore National Laboratory, 7000 East Ave, Livermore, California 94550 (United States); Narasimhan, Shobhana [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560064 (India) [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560064 (India); Sheikh Saqr Laboratory, ICMS, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)

2014-05-07T23:59:59.000Z

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481

Ab initio density functional theory study of non-polar (101{sup ¯}0),?(112{sup ¯}0) and semipolar (202{sup ¯}1) GaN surfaces  

SciTech Connect (OSTI)

The atomic structures of non-polar GaN(101{sup ¯}0),?(112{sup ¯}0) and semipolar GaN(202{sup ¯}1),?(202{sup ¯}1{sup ¯}) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1?×?1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101{sup ¯}0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112{sup ¯}0)-(1?×?1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202{sup ¯}1)-(1?×?1) surface unit cells consist of non-polar (101{sup ¯}0) and semipolar (101{sup ¯}1) nano-facets. The (101{sup ¯}1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2?×?1) surface unit cell on a GaN(202{sup ¯}1) surface. Dimers are not formed on the GaN(202{sup ¯}1{sup ¯}) surface. The stability of the surfaces with single (101{sup ¯}0) or (101{sup ¯}1) nano-facets was analyzed. A single non-polar (101{sup ¯}0)-(1?×?1) nano-facet was found stable on the GaN(202{sup ¯}1) surface, but unstable on the GaN(202{sup ¯}1{sup ¯}) surface. A single (101{sup ¯}1) nano-facet was found unstable. Semipolar GaN surfaces with (202{sup ¯}1) and (202{sup ¯}1{sup ¯}) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

Mutombo, P.; Romanyuk, O., E-mail: romanyuk@fzu.cz [Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 16200 Prague (Czech Republic)

2014-05-28T23:59:59.000Z

482

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...

483

ECE 597AB/697AB Security Engineering Syllabus, Spring 2012  

E-Print Network [OSTI]

implementations. Types of attack -- web exploits, card fraud, hardware hacks, electronic warfare , tampering

Massachusetts at Amherst, University of

484

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 Office of Inspector GeneralDepartmentAUDIT REPORT Americium/CuriumSunways JV Jump to: navigation, search Name:

485

ABS Biodiesel | Open Energy Information  

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486

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 Home5b9fcbce19 No revisionEnvReviewNonInvasiveExplorationUT-g Grant ofRichardton AbbeyA Jump

487

Scholten_abs_2012.pdf  

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

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488

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8 - OutlineWIPPCBFO-01-3107Heaviest

489

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 CenterFranconia, Virginia:FAQ < RAPID Jump to:Seadov Pty LtdSteen, Minnesota:36052°, -97.6114217°SunEnergySunWare

490

Distortion of ethyne on coordination to silver acetylide, C{sub 2}H{sub 2}???AgCCH, characterised by broadband rotational spectroscopy and ab initio calculations  

SciTech Connect (OSTI)

The rotational spectra of six isotopologues of a complex of ethyne and silver acetylide, C{sub 2}H{sub 2}???AgCCH, are measured by both chirped-pulse and Fabry-Perot cavity versions of Fourier-transform microwave spectroscopy. The complex is generated through laser ablation of a silver target in the presence of a gas sample containing 1% C{sub 2}H{sub 2}, 1% SF{sub 6}, and 98% Ar undergoing supersonic expansion. Rotational, A{sub 0}, B{sub 0}, C{sub 0}, and centrifugal distortion ?{sub J} and ?{sub JK} constants are determined for all isotopologues of C{sub 2}H{sub 2}???AgCCH studied. The geometry is planar, C{sub 2v} and T-shaped in which the C{sub 2}H{sub 2} sub-unit comprises the bar of the “T” and binds to the metal atom through its ? electrons. In the r{sub 0} geometry, the distance of the Ag atom from the centre of the triple bond in C{sub 2}H{sub 2} is 2.2104(10) Å. The r(HC?CH) parameter representing the bond distance separating the two carbon atoms and the angle, ?(CCH), each defined within the C{sub 2}H{sub 2} sub-unit, are determined to be 1.2200(24) Å and 186.0(5)°, respectively. This distortion of the linear geometry of C{sub 2}H{sub 2} involves the hydrogen atoms moving away from the silver atom within the complex. The results thus reveal that the geometry of C{sub 2}H{sub 2} changes measurably on coordination to AgCCH. A value of 59(4) N?m{sup ?1} is determined for the intermolecular force constant, k{sub ?}, confirming that the complex is significantly more strongly bound than hydrogen and halogen-bonded analogues. Ab initio calculations of the r{sub e} geometry at the CCSD(T)(F12{sup *})/ACVTZ level of theory are consistent with the experimental results. The spectra of the {sup 107}Ag{sup 13}C{sup 13}CH and {sup 109}Ag{sup 13}C{sup 13}CH isotopologues of free silver acetylide are also measured for the first time allowing the geometry of the AgCCH monomer to be examined in greater detail than previously.

Stephens, Susanna L.; Zaleski, Daniel P.; Walker, Nicholas R., E-mail: nick.walker@newcastle.ac.uk, E-mail: a.c.legon@bristol.ac.uk [School of Chemistry, Bedson Building, Newcastle University, Newcastle upon Tyne, Tyne and Wear NE1 7RU (United Kingdom); Mizukami, Wataru; Tew, David P.; Legon, Anthony C., E-mail: nick.walker@newcastle.ac.uk, E-mail: a.c.legon@bristol.ac.uk [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom)

2014-03-28T23:59:59.000Z

491

Data:F0f54d9c-a676-4c58-a6ee-107c8b7ab492 | 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 Home5b9fcbce19 No revision has been approved for this page. It is currently under review by-a6ee-107c8b7ab492 No revision has been

492

Data:F6c95ee7-6708-4d28-8d5d-ae7ab9b067f5 | 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 Home5b9fcbce19 No revision has been approved for this page.b4-a4ba-cd54152b8724 No revision has been85ab22c Nobb0-8b34f12f6580

493

Data:F9dc2e16-c0f6-4eb6-8af7-ab04c24a144e | 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 Home5b9fcbce19 No revision has been approved for thisd785796ade47 No revision has beenfac0d8ae78af7-ab04c24a144e No revision has

494

Data:892a8a6c-6d45-4d60-a6c2-4eb2d7ab908a | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home5b9fcbce19 NoPublic Utilities Address:011-DNA Jump to: navigation,f31366697 Noa332baf71bac Noc2-4eb2d7ab908a No revision has

495

Data:1dd1d6f0-42b8-41dc-a54c-2c25f02da6ab | 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 Office of48d9ff47edf3 No revision5af6d400c2d No revision hasbbd6-4aa8-8927-629604d047e05f02da6ab No revision has been

496

Data:B3f47f3a-a384-4b46-991c-e2db449df0ab | Open Energy Information  

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AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page onb5-dcc1fcffd1f2 No revision has38865d08 No revision has been28a07c581c-e2db449df0ab No revision has been approved for

497

Data:5d3f7ffd-c8ae-4b63-8ea1-0db16d26ab38 | 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 Office695810186 No revision has been approved for this page. It iscc-a07d-594e07a9584d-0db16d26ab38 No revision has

498

Data:0d6e985e-ae9f-41b3-a9f2-91c611ca0ab8 | Open Energy Information  

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499

Rovibrational dynamics of the strontium molecule in the A^1\\Sigma_u^+, c^3\\Pi_u, and a^3\\Sigma_u^+ manifold from state-of-the-art ab initio calculations  

E-Print Network [OSTI]

State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1\\Sigma_u^+, c^3\\Pi_u, and a^3\\Sigma_u^+ manifold of the strontium dimer, the spin-orbit and nonadiabatic coupling matrix elements between the states in the manifold, and the electric transition dipole moment from the ground X^1\\Sigma_g^+ to the nonrelativistic and relativistic states in the A+c+a manifold. The potential energy curves and transition moments were obtained with the linear response (equation of motion) coupled cluster method limited to single, double, and linear triple excitations for the potentials and limited to single and double excitations for the transition moments. The spin-orbit and nonadiabatic coupling matrix elements were computed with the multireference configuration interaction method limited to single and double excitations. Our results for the nonrelativistic and relativistic (spin-orbit coupled) potentials deviate substantially from recent ab initio cal...

Skomorowski, Wojciech; Koch, Christiane P; Moszynski, Robert

2012-01-01T23:59:59.000Z

500

Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations  

SciTech Connect (OSTI)

The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

?mia?ek, M. A., E-mail: smialek@pg.gda.pl [Department of Control and Energy Engineering, Faculty of Ocean Engineering and Ship Technology, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); ?abuda, M.; Guthmuller, J. [Department of Theoretical Physic and Quantum Information, Faculty of Applied Physics and Mathematics, Gda?sk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gda?sk (Poland); Hubin-Franskin, M.-J.; Delwiche, J. [Département de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège (Belgium); Duflot, D. [Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université Lille1 Sciences et Technologies, F-59655 Villeneuve d' Ascq Cedex (France); Mason, N. J. [Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom); Hoffmann, S. V.; Jones, N. C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Building 1520, DK-8000 Aarhus C (Denmark); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

2014-09-14T23:59:59.000Z