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Sample records for oppenheim marc feldmann

  1. Canadian Experience with MARC.

    ERIC Educational Resources Information Center

    Chapple, Sharon E.

    Canadian libraries have used Machine-readable Cataloging (MARC) since its beginnings in 1966, mainly for speeding up the cataloging of American imprints. The lack of bilingualism in Library of Congress MARC records was a major deficiency in Canada where bilingual access points are provided for all publications in the national bibliography,…

  2. MARC Exit Strategies.

    ERIC Educational Resources Information Center

    Tennant, Roy

    2002-01-01

    Questions the value of MARC records and considers the need for a new bibliographic standard. Topics include language and hierarchy; problems with print and electronic copies of the same work, especially in union catalogs; XML; merging records and authority control; and what to do with existing MARC records. (LRW)

  3. My week: Marc Armour.

    PubMed

    2017-03-11

    Marc Armour, is a fourth-year vet student at the Royal Veterinary College. Now on rotations, he chose to spend a week doing EMS with the BVA's journals, which are published by BMJ. Here's how he got on.

  4. MARC and Relational Databases.

    ERIC Educational Resources Information Center

    Llorens, Jose; Trenor, Asuncion

    1993-01-01

    Discusses the use of MARC format in relational databases and addresses problems of incompatibilities. A solution is presented that is in accordance with Open Systems Interconnection (OSI) standards and is based on experiences at the library of the Universidad Politecnica de Valencia (Spain). (four references) (EA)

  5. Marc Chagall: "Wild Poppies."

    ERIC Educational Resources Information Center

    White, Carolyn

    1987-01-01

    Based on a full-color reproduction of Marc Chagall's painting, "Wild Poppies," the goals of this lesson plan are to introduce students to artist's use of dreams and memories in making art, to communicate the idea that artists include their visual memories of people and things they love in their artwork, and to introduce the concepts of…

  6. J. Robert Oppenheimer - A Life

    NASA Astrophysics Data System (ADS)

    Pais, Abraham; Crease, Robert P.

    2007-05-01

    The late Abraham Pais, author of the award winning biography of Albert Einstein, Subtle is the Lord , here offers an illuminating portrait of another of his eminent colleagues, J. Robert Oppenheimer, one of the most charismatic and enigmatic figures of modern physics. Pais introduces us to a precocious youth who sped through Harvard in three years, made signal contributions to quantum mechanics while in his twenties, and was instrumental in the growth of American physics in the decade before the Second World War, almost single-handedly bringing it to a state of prominence. He paints a revealing portrait of Oppenheimer's life in Los Alamos, where in twenty remarkable, feverish months, and under his inspired guidance, the first atomic bomb was designed and built, a success that made Oppenheimer America's most famous scientist. Pais describes Oppenheimer's long tenure as Director of the Institute of Advanced Study at Princeton, where the two men worked together closely. He shows not only Oppenheimer's brilliance and leadership, but also how his displays of intensity and arrogance won him powerful enemies, ones who would ultimately make him one of the principal victims of the Red Scare of the 1950s. J. Robert Oppenheimer is Abraham Pais's final work, completed after his death by Robert P. Crease, an acclaimed historian of science in his own right. Told with compassion and deep insight, it is the most comprehensive biography of the great physicist available. Anyone seeking an insider's portrait of this enigmatic man will find it indispensable.

  7. J. Robert Oppenheimer - A Life

    NASA Astrophysics Data System (ADS)

    Pais, Abraham; Crease, Robert P.

    2006-04-01

    The late Abraham Pais wrote the definitive biography of Albert Einstein, "Subtle is the Lord," which won an American Book Award. As a distinguished physicist and Einstein's colleague, Pais combined a sophisticated understanding of physics with first-hand knowledge of this notoriously private individual, offering rare insights into both. It is his unique double perspective that makes his work so valuable. Now Abraham Pais offers an illuminating portrait of another eminent colleague, J. Robert Oppenheimer, one of the most charismatic and enigmatic figures of modern physics. Pais introduces us to a precocious youth who sped through Harvard in three years, made signal contributions to quantum mechanics while in his twenties, and was instrumental in the growth of American physics in the decade before the Second World War, almost single-handedly putting American physics on the map. Pais paints a revealing portrait of Oppenheimer's life in Los Alamos, where in twenty remarkable, feverish months, under his inspired leadership, the first atomic bomb was designed and built, a success that made Oppenheimer America's most famous scientist. Pais, who was his next-door neighbor for many years, describes Oppenheimer's long tenure as Director of the Institute of Advanced Study at Princeton, but also shows how Oppenheimer's intensity and arrogance won him powerful enemies, who would ultimately make him one of the principal victims of the Red Scare of the 1950s. Told with compassion and deep insight, J. Robert Oppenheimer is the most comprehensive biography of the great physicist available. It is Abraham Pais's final work, completed after his death by Robert P. Crease, an acclaimed historian of science in his own right.

  8. Book Selection from MARC Tapes.

    ERIC Educational Resources Information Center

    Wainwright, Jane; Hills, Jacqueline

    In April 1971 the Aslib Research and Development Department began a study on selective dissemination from MARC tapes. The aim of the project was to explore the technical and economic feasibility of providing selective notifications of current books, by extraction from MARC tapes, to specialized libraries. Typical of the potential customers…

  9. Toward non-Born-Oppenheimer quantum chemistry

    NASA Astrophysics Data System (ADS)

    Takatsuka, Kazuo

    A practical quantum theory for unifying electronic and nuclear dynamics, which were separated by the Born-Oppenheimer approximation, is proposed. The theory consists of two processes. Nonadiabatic (quantum) electron wavepacket dynamics on branching (non-Born-Oppenheimer) nuclear paths are first constructed. Since these paths are not the classical trajectories, most of the existing semiclassical theories to generate quantum wavepacket do not work. Therefore, we apply our own developed semiclassical wavepacket theory to these generated non-Born-Oppenheimer paths. This wavepacket is generated based on what we call the action decomposed function, which does not require the information of the so-called stability matrix. Thus, the motion of nuclei is also quantized, and consequently the total wavefunction is represented as a series of entanglement between the electronic and nuclear wavepackets.

  10. MARC Data, the OPAC, and Library Professionals

    ERIC Educational Resources Information Center

    Williams, Jo

    2009-01-01

    Purpose: The purpose of this paper is to show that knowledge of the Machine-Readable Cataloguing (MARC) format is useful in all aspects of librarianship, not just for cataloguing, and how MARC knowledge can address indexing limitations of the online catalogue. Design/methodology/approach: The paper employs examples and scenarios to show the…

  11. MARC Data, the OPAC, and Library Professionals

    ERIC Educational Resources Information Center

    Williams, Jo

    2009-01-01

    Purpose: The purpose of this paper is to show that knowledge of the Machine-Readable Cataloguing (MARC) format is useful in all aspects of librarianship, not just for cataloguing, and how MARC knowledge can address indexing limitations of the online catalogue. Design/methodology/approach: The paper employs examples and scenarios to show the…

  12. The MARC Pilot Project. Final Report.

    ERIC Educational Resources Information Center

    Avram, Henriette D.

    The MARC Pilot Project was an experiment conducted by the Library of Congress, in cooperation with 16 participating libraries, to determine the feasibility of putting cataloging data into machine-readable from for distribution of magnetic tapes. MARC (Machine Readable Cataloging) records were distributed for some 16,000 titles in the pilot phase…

  13. J. Robert Oppenheimer: a faith development portrait.

    PubMed

    Hart, Curtis W

    2008-03-01

    J. Robert Oppenheimer was among the most important and enigmatic figures in 20th century science. He is best known for successfully directing the Manhattan Project that produced the first atomic bombs that were dropped on Japan at the end of World War II. Subsequently, he became a scientist and statesman who advised the United States government in the areas of atomic weapons development and public policy. He later became subject to an investigation in 1954 into his previous political affiliations and his personal behavior that ended in the revoking of his security clearance. This essay seeks to chronicle Oppenheimer's coming of age as a public intellectual with a view toward his own psychological history and most especially in relationship to the stages of faith development articulated by James Fowler and colleagues. Moreover, though not conventionally religious, Oppenheimer's life and thought were permeated with themes and ideas of a religious and ethical nature that shaped his adult character and informed his view of the world. This essay was originally presented at The Richardson History of Psychiatry Research Seminar at Weill Cornell Medical College.

  14. SLICE/MARC-O: Description of Services. Second Revised Edition.

    ERIC Educational Resources Information Center

    Oklahoma State Dept. of Libraries, Oklahoma City.

    Following the discussions of: what is SLICE, what is MARC, what is MARC-O, and what is SLICE/MARC-O are descriptions of the five services offered by SLICE/MARC-O. These services are: (1) cataloging data search and print, (2) MARC record and search and copy, (3) standard S.D.I. current awareness, (4) custom S.D.I. current awareness and (5) SLICE…

  15. Toxicity of sulcotrione and grape marc on Vicia faba cells.

    PubMed

    Sta, Chaima; Goujon, Eric; Ferjani, Ezzeddine; Ledoigt, Gérard

    2014-12-10

    The cell toxicity of sulcotrione, a selective triketone herbicide, was evaluated on Vicia faba. Sulcotrione, trademark Mikado, grape marc, and mixtures of sulcotrione or Mikado with grape marc induced cell death. Addition of grape marc to either sulcotrione or Mikado enhanced cell death, especially with Mikado. Addition of grape marc to herbicides, sulcotrione, or Mikado resulted in different expression of genes usually associated with cell stress. Mixtures of grape marc and herbicides enhanced transcript accumulation for ubiquitin, hsp 70, and cytosolic superoxide dismutase, but did not change ascorbate peroxidase transcript accumulation. The results thus provide evidence that sulcotrione, Mikado, and mixtures with grape marc can trigger cell death and specific gene expressions. Cocktails of products with sulcotrione, such as commercial additives and grape marc, can modify biological features of pesticide. Moreover, grape marc differently enhanced cell toxicity of sulcotrione and Mikado, suggesting a synergy between pesticide products and grape marc.

  16. Complex Volcanism at Oppenheimer U Floor-Fractured Crater

    NASA Technical Reports Server (NTRS)

    Gaddis, L. R.; Bennett, K.; Horgan, B.; McBride, Marie; Stopar, J.; Lawrence, S.; Gustafson, J. O.; Giguere, T.

    2017-01-01

    Recent remote sensing studies have identified complex volcanism in the floor-fractured crater (FFC) Oppenheimer U, located in the northwest floor of Oppenheimer crater (35.2degS, 166.3degW, 208 km dia., Figure 1) within the "South Pole - Aitken basin" (SPA) region of the lunar far side. Up to 15 sites of pyroclastic volcanism have been identified in the floor of Oppenheimer crater. Studies of Moon Mineralogy Mapper data (M3, 0.4-3 microns, 86 bands, [5]) indicated that the pyroclastic deposits are comprised of mixtures of clinopyroxene and iron-rich glass, with the Oppenheimer U deposit showing variable composition within the FFC and having the most iron-rich volcanic glass thus far identified on the Moon. Here we examine the floor of Oppenheimer U in more detail and show evidence for possible multiple eruptive vents.

  17. MARC for Cataloguers: An Explanation of its Use.

    ERIC Educational Resources Information Center

    Irvine, Ruth

    A seminar on practical MARC cataloging was held at Southampton University library in April 1972. MARC is an acronym for Machine Readable Cataloging, a system devised by the Library of Congress and developed with them by the British National Bibliography. MARC enables the catalog data for any given work to be read and manipulated by the computer,…

  18. Complex Volcanism at Lunar Floor-Fractured Crater Oppenheimer U

    NASA Astrophysics Data System (ADS)

    Gaddis, L. R.; Bennett, K.; Horgan, B.; McBride, M.; Stopar, J.; Lawrence, S.; Gustafson, J. O.; Giguere, T.

    2017-05-01

    Here we examine the floor of Oppenheimer U Crater and show evidence for multiple eruptive episodes, resulting in a pyroclastic deposit with compositional diversity within a single floor-fractured crater.

  19. Thermal degradation of grape marc polyphenols.

    PubMed

    Sólyom, Katalin; Solá, Ruth; Cocero, María José; Mato, Rafael B

    2014-09-15

    Bioactive compounds of wine making by-products are of interest in food, cosmetics and pharmaceutical industries. Extraction of antioxidants under mild conditions is time-consuming, giving ground to the development of intensification processes where the operation at high temperature may deteriorate extract quality. This study examined thermal degradation of grape marc and its filtered extract (80, 100 and 150°C). The decrease in anthocyanin content was modelled under non-isothermal conditions by first order kinetics, using the Arrhenius equation. Simulated degradation under isothermal heating showed that the grape marc is more sensitive by one order of magnitude to heat than the filtered extract. This tendency was also confirmed by analyses of the total phenolic content and antioxidant activity. It is suggested that an optimal combination of temperature, treatment time and also raw material environment could be found in process intensification. Copyright © 2014 Elsevier Ltd. All rights reserved.

  20. Historic American Buildings Survey Marc Blair Photographer, summer 1966 WEST ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Historic American Buildings Survey Marc Blair Photographer, summer 1966 WEST (entry) END with CHOIR LOFT - Grace Protestant Episcopal Church, 1041 Wisconsin Avenue Northwest, Washington, District of Columbia, DC

  1. Historic American Buildings Survey Marc Blair Photographer, summer 1966 SOUTH ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Historic American Buildings Survey Marc Blair Photographer, summer 1966 SOUTH ELEVATION from SOUTHWEST - Grace Protestant Episcopal Church, 1041 Wisconsin Avenue Northwest, Washington, District of Columbia, DC

  2. Historic American Buildings Survey Marc Blair Photographer, summer 1966 DETAIL ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Historic American Buildings Survey Marc Blair Photographer, summer 1966 DETAIL of SOUTH ELEVATION - Grace Protestant Episcopal Church, 1041 Wisconsin Avenue Northwest, Washington, District of Columbia, DC

  3. Historic American Buildings Survey Marc Blair Photographer, Summer 1966 SOUTHWEST ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    Historic American Buildings Survey Marc Blair Photographer, Summer 1966 SOUTHWEST INTERIOR DETAIL - Grace Protestant Episcopal Church, 1041 Wisconsin Avenue Northwest, Washington, District of Columbia, DC

  4. Higher-order symplectic Born-Oppenheimer molecular dynamics

    SciTech Connect

    Niklasson, Anders; Bock, Nicolas; Challacombe, Matt; Odell, Anders; Delin, Anna; Johansson, Borje

    2009-01-01

    The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.

  5. Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

    PubMed

    Cawkwell, M J; Niklasson, Anders M N

    2012-10-07

    Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

  6. Antioxidant Extraction and Biogas Production from Pomegranate Marc

    USDA-ARS?s Scientific Manuscript database

    The pomegranate marc (PM), by-product from pomegranate juice processing, has not been effectively utilized. The objectives of this study were to (1) determine the yields and properties of antioxidants (total phenolics) extracted from peels and seeds of pomegranate marc in wet and dry forms, and (2)...

  7. Hitting the MARC: Database Structure for Library Automation.

    ERIC Educational Resources Information Center

    Calame, Albert P.

    2000-01-01

    Outlines the basic database structure that should be in place in library automation systems. Suggests that any library automation system that includes a catalog should be using a database engine that uses the MARC record structure at its basic structure for record storage. Describes the elements of MARC 21 formats--the new standards for the…

  8. Harmonization of USMARC, CAN/MARC, and UKMARC.

    ERIC Educational Resources Information Center

    McCallum, Sally H.

    2000-01-01

    Discusses efforts by the Library of Congress, the National Library of Canada, and the British Library to harmonize their respective MARC (Machine Readable Cataloging) formats. Describes the harmonization of USMARC and CAN/MARC and explains why problems make the harmonization with UKMARC not feasible at the present time. (LRW)

  9. Remarks on Receiving the 1981 Oppenheimer Memorial Prize

    NASA Astrophysics Data System (ADS)

    Reines, F.

    This award is of special significance to me for three reasons: Because of the people who have received it in the past; because it bears the name of J. Robert Oppenheimer; and because, except for Jocelyn Bell Burnell, the past recipients are theorists…

  10. The mammalian molybdenum enzymes of mARC.

    PubMed

    Ott, Gudrun; Havemeyer, Antje; Clement, Bernd

    2015-03-01

    The "mitochondrial amidoxime reducing component" (mARC) is the most recently discovered molybdenum-containing enzyme in mammals. All mammalian genomes studied to date contain two mARC genes: MARC1 and MARC2. The proteins encoded by these genes are mARC-1 and mARC-2 and represent the simplest form of eukaryotic molybdenum enzymes, only binding the molybdenum cofactor. In the presence of NADH, mARC proteins exert N-reductive activity together with the two electron transport proteins cytochrome b5 type B and NADH cytochrome b5 reductase. This enzyme system is capable of reducing a great variety of N-hydroxylated substrates. It plays a decisive role in the activation of prodrugs containing an amidoxime structure, and in detoxification pathways, e.g., of N-hydroxylated purine and pyrimidine bases. It belongs to a group of drug metabolism enzymes, in particular as a counterpart of P450 formed N-oxygenated metabolites. Its physiological relevance, on the other hand, is largely unknown. The aim of this article is to summarize our current knowledge of these proteins with a special focus on the mammalian enzymes and their N-reductive activity.

  11. Evaluation of MARC for the analysis of rotating composite blades

    NASA Technical Reports Server (NTRS)

    Bartos, Karen F.; Ernst, Michael A.

    1993-01-01

    The suitability of the MARC code for the analysis of rotating composite blades was evaluated using a four-task process. A nonlinear displacement analysis and subsequent eigenvalue analysis were performed on a rotating spring mass system to ensure that displacement-dependent centrifugal forces were accounted for in the eigenvalue analysis. Normal modes analyses were conducted on isotropic plates with various degrees of twist to evaluate MARC's ability to handle blade twist. Normal modes analyses were conducted on flat composite plates to validate the newly developed coupled COBSTRAN-MARC methodology. Finally, normal modes analyses were conducted on four composite propfan blades that were designed, analyzed, and fabricated at NASA Lewis Research Center. Results were compared with experimental data. The research documented herein presents MARC as a viable tool for the analysis of rotating composite blades.

  12. Comparison of MARC Serials, NSDP, and ISBD-S

    ERIC Educational Resources Information Center

    Pulsifier, Josephine S.

    1973-01-01

    The specifications for serial records of the MARC Serials Distribution Service, the National Serials Data Program, and the International Standard Bibliographic Description for Serials are discussed. Both data content and, where applicable, machine format are analyzed. (4 references) (Author)

  13. MARC Database Statistics: An Aid to BSDP Participants Covering Volumes 1 through 8 of the LC MARC Database BOOKS ALL. Final Report.

    ERIC Educational Resources Information Center

    Williams, Martha E.; And Others

    MARC II database statistics and trends from the years 1973-74 to 1980-81 are presented for the benefit of processors of the MARC file who may use the data for planning file structures, selecting subsets of MARC for local processing, estimating processing time based on record sizes, and estimating future file sizes based on growth rates. It is…

  14. Complex Explosive Volcanic Activity on the Moon in Oppenheimer Crater

    NASA Astrophysics Data System (ADS)

    Horgan, B. H. N.; Bennett, K. A.; Gaddis, L. R.; Greenhagen, B. T.; Allen, C.; Hayne, P. O.; Bell, J. F., III; Paige, D. A.

    2015-12-01

    Oppenheimer is a floor-fractured crater located within the South Pole-Aitken basin on the Moon, and exhibits more than a dozen localized pyroclastic deposits associated with the fractures. Localized pyroclastic deposits on the Moon are thought to form as a result of intermittently explosive Vulcanian eruptions under low effusion rates, in contrast to the higher-effusion rates and Hawaiian-style fire fountaining inferred to form larger regional deposits. However, using new methods to derive iron mineralogy from Chandrayaan-1 Moon Mineralogy Mapper near-infrared spectra, we find that the mineralogy of the Oppenheimer pyroclastics is not consistent with a simple Vulcanian eruption mechanism. The Oppenheimer pyroclastic deposits are mixtures of pyroxene sourced from the crater floor, juvenile clinopyroxene (CPX), and juvenile iron-rich glass. A Vulcanian (plugged conduit) eruption should cause significant country rock to be incorporated into the pyroclastic deposit. However, large areas within many of the deposits exhibit spectra consistent with high abundances of juvenile phases (glass or CPX mixed with glass) and very little floor material. Thus, we propose that at least some portion of these deposits must have erupted via a Strombolian or more continuous fire fountaining eruption at higher effusion rates. Significant along-fracture mineralogical variations within many of the deposits suggest multiple eruptions and that eruption styles may have been variable in time and space. Diviner mid-infrared spectra also indicate that these local deposits may be much more iron-rich than regional pyroclastic deposits, and thus are valuable resource targets. These results suggest that local lunar pyroclastic deposits may have a more complex origin and mode of emplacement than previously thought.

  15. Electronic decoherence time for non-Born-Oppenheimer trajectories

    SciTech Connect

    Jasper, Ahren W.; Truhlar, Donald G.

    2005-08-08

    An expression is obtained for the electronic decoherence time of the reduced density electronic matrix in mixed quantum-classical molecular-dynamics simulations. The result is obtained by assuming that decoherence is dominated by the time dependence of the overlap of minimum-uncertainty packets and then maximizing the rate with respect to the parameters of the wave packets. The expression for the decay time involves quantities readily available in non-Born-Oppenheimer molecular-dynamics simulations, and it is shown to have a reasonable form when compared with two other formulas for the decay time that have been previously proposed.

  16. Complex explosive volcanic activity on the Moon within Oppenheimer crater

    NASA Astrophysics Data System (ADS)

    Bennett, Kristen A.; Horgan, Briony H. N.; Gaddis, Lisa R.; Greenhagen, Benjamin T.; Allen, Carlton C.; Hayne, Paul O.; Bell, James F.; Paige, David A.

    2016-07-01

    Oppenheimer crater is a floor-fractured crater located within the South Pole-Aitken basin on the Moon, and exhibits more than a dozen localized pyroclastic deposits associated with the fractures. Localized pyroclastic volcanism on the Moon is thought to form as a result of intermittently explosive Vulcanian eruptions under low effusion rates, in contrast to the higher-effusion rate, Hawaiian-style fire fountaining inferred to form larger regional deposits. We use Lunar Reconnaissance Orbiter Camera images and Diviner Radiometer mid-infrared data, Chandrayaan-1 orbiter Moon Mineralogy Mapper near-infrared spectra, and Clementine orbiter Ultraviolet/visible camera images to test the hypothesis that the pyroclastic deposits in Oppenheimer crater were emplaced via Vulcanian activity by constraining their composition and mineralogy. Mineralogically, we find that the deposits are variable mixtures of orthopyroxene and minor clinopyroxene sourced from the crater floor, juvenile clinopyroxene, and juvenile iron-rich glass, and that the mineralogy of the pyroclastics varies both across the Oppenheimer deposits as a whole and within individual deposits. We observe similar variability in the inferred iron content of pyroclastic glasses, and note in particular that the northwest deposit, associated with Oppenheimer U crater, contains the most iron-rich volcanic glass thus far identified on the Moon, which could be a useful future resource. We propose that this variability in mineralogy indicates variability in eruption style, and that it cannot be explained by a simple Vulcanian eruption. A Vulcanian eruption should cause significant country rock to be incorporated into the pyroclastic deposit; however, large areas within many of the deposits exhibit spectra consistent with high abundances of juvenile phases and very little floor material. Thus, we propose that at least the most recent portion of these deposits must have erupted via a Strombolian or more continuous fire

  17. Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

    SciTech Connect

    Niklasson, Anders M. N. Cawkwell, Marc J.

    2014-10-28

    Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.

  18. Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

    DOE PAGES

    Niklasson, Anders M. N.; Cawkwell, Marc J.

    2014-10-29

    Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations.

  19. Grape marc extract acts as elicitor of plant defence responses.

    PubMed

    Goupil, Pascale; Benouaret, Razik; Charrier, Olivia; Ter Halle, Alexandra; Richard, Claire; Eyheraguibel, Boris; Thiery, Denis; Ledoigt, Gérard

    2012-07-01

    Plant protection based on novel alternative strategies is a major concern in agriculture to sustain pest management. The marc extract of red grape cultivars reveals plant defence inducer properties. Treatment with grape marc extract efficiently induced hypersensitive reaction-like lesions with cell death evidenced by Evans Blue staining of tobacco leaves. Examination of the infiltration zone and the surrounding areas under UV light revealed the accumulation of autofluorescent compounds. Both leaf infiltration and a foliar spray of the red grape extract on tobacco leaves induced defence gene expression. The PR1 and PR2 target genes were upregulated locally and systemically in tobacco plants following grape marc extract treatment. The grape extract elicited an array of plant defence responses making this natural compound a potential phytosanitary product with a challenging issue and a rather attractive option for sustainable agriculture and environmentally friendly practices.

  20. Something Incredibly Wonderful Happens: Frank Oppenheimer and the World He Made Up

    SciTech Connect

    K.C. Cole

    2009-10-14

    Cole discusses the extraordinary life of her late mentor, Frank Oppenheimer (1912-1985), physicist, cattle rancher, teacher and founder of the Exploratorium, a hands-on museum of science, art and human perception in San Francisco. He was the younger brother of J. Robert Oppenheimer.

  1. Electronic currents and Born-Oppenheimer molecular dynamics

    NASA Astrophysics Data System (ADS)

    Patchkovskii, Serguei

    2012-08-01

    Born-Oppenheimer variable separation is the mainstay of studies of chemical reactivity and dynamics. A long-standing problem of this ansatz is the absence of electronic currents in a system undergoing dynamics. I analyze the physical origin of the "missing" electronic currents in Born-Oppenheimer wavefunctions. By examining the problem within the multi-state Born-Huang ansatz, I demonstrate that electronic currents arise from the first-order non-adiabatic coupling to electronically excited states. I derive two expressions for the electronic currents induced by nuclear motion. The sum-over-the-states formula, identical to the result of "complete adiabatic" treatment of Nafie [J. Chem. Phys. 79, 4950 (1983)], 10.1063/1.445588 leads to a transparent and intuitive physical picture of the induced currents, but is unsuitable for practical implementation in all but the simplest systems. The equivalent expression in terms of the electronic energy derivatives is straightforward to implement numerically. I present first applications of this approach to small systems of potential chemical interest.

  2. On the mathematical treatment of the Born-Oppenheimer approximation

    SciTech Connect

    Jecko, Thierry

    2014-05-15

    Motivated by the paper by Sutcliffe and Woolley [“On the quantum theory of molecules,” J. Chem. Phys. 137, 22A544 (2012)], we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigorous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common use of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by Sutcliffe and Woolley. The paper neither contains mathematical statements nor proofs. Instead, we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.

  3. Born-Oppenheimer potential for H{sub 2}

    SciTech Connect

    Pachucki, Krzysztof

    2010-09-15

    The Born-Oppenheimer potential for the {sup 1}{Sigma}{sub g}{sup +} state of H{sub 2} is obtained in the range 0.1-20 a.u., using analytic formulas and recursion relations for two-center two-electron integrals with exponential functions. For small distances, the James-Coolidge basis is used, while for large distances, the Heitler-London functions with arbitrary polynomial in electron variables are used. In the whole range of internuclear distance, about 10{sup -15} precision is achieved; as an example, at the equilibrium distance r=1.4011 a.u., the Born-Oppenheimer potential amounts to -1.174 475 931 400 216 7(3). Results for the exchange energy verify the formula of Herring and Flicker [Phys. Rev. A 134, 362 (1964)] for the large-internuclear-distance asymptotics. The presented analytic approach to Slater integrals opens a window for high-precision calculations in an arbitrary diatomic molecule.

  4. Fermi Prize: J. Robert Oppenheimer Named to Receive Annual AEC Award.

    PubMed

    Oppenheimer, J R

    1963-04-12

    The White House announced last week that J. Robert Oppenheimer would be the recipient of the Atomic Energy Commission's 1963 Fermi prize. The prize, which is accompanied by a $50,000 award, is given for "especially meritorious contribution to the development, use or control of atomic energy," and, as such, is strictly a recognition of scientific merit. This fact cannot be overstated. Nevertheless, because of the bitter and emotional controversy that surrounded the removal of Oppenheimer's security clearance in 1954, the Oppenheimer case has come to symbolize the dark hour to which nonconformity and scientific integrity were subjected in the McCarthy era. Oppenheimer's selection for the award is thus widely regarded as an effort by the scientific community and the Kennedy administration to right a long-standing wrong. The following account is an appreciation of Oppenheimer, written especially for Science by his colleague, Hans Bethe, of Cornell University.

  5. JAPAN/MARC; Its Present Status and Future Prospects.

    ERIC Educational Resources Information Center

    Tamura, Kiyoko

    The creation of Japan/MARC--a system employing Kanji script (Chinese characters as adopted by the Japanese)--as the online database for Japanese bibliographic records marks a significant development in the availability of the Japanese national bibliography and should give stimulus to other countries using Chinese as a predominant language.…

  6. Marshall Amateur Radio Club experiment (MARCE) post flight data analysis

    NASA Technical Reports Server (NTRS)

    Rupp, Charles C.

    1987-01-01

    The Marshall Amateur Radio Club Experiment (MARCE) data system, the data recorded during the flight of STS-61C, the manner in which the data was reduced to engineering units, and the performance of the student experiments determined from the data are briefly described.

  7. OCLC-MARC Tape Processing: A Functional Analysis.

    ERIC Educational Resources Information Center

    Miller, Bruce Cummings

    1984-01-01

    Analyzes structure of, and data in, the OCLC-MARC record in the form delivered via OCLC's Tape Subscription Service, and outlines important processing functions involved: "unreadable tapes," duplicate records and deduping, match processing, choice processing, locations processing, "automatic" and "input" stamps,…

  8. STS-97 Crew Interview: Marc Garneau, MS2

    NASA Technical Reports Server (NTRS)

    2000-01-01

    The STS-97 Mission Specialist Marc Garneau is seen being interviewed. He answers questions about his inspiration to become an astronaut, his career path, and his training. He gives details on the mission's goals and significance, its payload, the rendezvous with the International Space Station (ISS), and what it will be like to work knowing there is already a crew on board the ISS.

  9. Experiments on Utilization of JAPAN/MARC by a Personal Computer

    NASA Astrophysics Data System (ADS)

    Asakura, Syuzo

    Realizing JAPAN/MARC for a personal computer, classification of books and collection of bibliographic data assisted with JAPAN/MARC become easy. In this paper, an experimental method of transforming JAPAN/MARC from tape to MS-DOS floppy disk is described in detail. The standard record form for a personal computer and the exchange record form for database language is proposed. The summary of the results are : JAPAN/MARC becomes available to a personal computer. The new record forms make it easy to use JAPAN/MARC by a personal computer and to exchange bibliographic data to other personal computer systems for a library.

  10. Appplications of the post-Tolman-Oppenheimer-Volkoff formalism

    NASA Astrophysics Data System (ADS)

    Silva, Hector O.; Glampedakis, Kostas; Pappas, George; Berti, Emanuele

    2017-01-01

    Besides their astrophysical interest, neutron stars are promising candidates for testing theories of gravity in the strong-field regime. It is known that, generically, modifications to general relativity affect the bulk properties of neutron stars, e.g. their masses and radii, in a way that depends on the specific choice of theory. In this presentation we review a theory-agnostic approach to model relativistic stars, called the post-Tolman-Oppenheimer-Volkoff formalism. Drawing inspiration from the parametrized post-Newtonian formalism, this framework allows us to describe perturbative deviations from general relativity in the structure of neutrons stars in a parametrized manner. We show that a variety of astrophysical observables (namely the surface redshift, the apparent radius, the Eddington luminosity and the orbital frequency of particles in geodesic motion around neutron stars) can be parametrized using only two parameters.

  11. Nuclear Rotations and the Born-Oppenheimer Approximation

    SciTech Connect

    Zettili, Nouredine

    2011-10-27

    We deal here with the application of the Nuclear Born Oppenheimer (NBO) method to the description of nuclear rotations. As an edifying illustration, we apply the NBO formalism to study the rotational motion of nuclei which are axially-symmetric and even, but whose shells are not closed. We focus, in particular, on the derivation of expressions for the rotational energy and for the moment of inertia. Additionally, we examine the connection between the NBO method and the self-consistent cranking (SCC) model. Finally, we compare the moment of inertia generated by the NBO method with the Thouless-Valantin formula and hence establish a connection between the NBO method and the large body of experimental data.

  12. Tunneling Time and the Breakdown of Born-Oppenheimer Approximation.

    PubMed

    Stuchebrukhov, Alexei

    2016-03-03

    In electron-transfer reactions in proteins and other molecular systems involving long-distance electron tunneling, the tunneling time, i.e., the time that an electron spends in the barrier region between redox centers, can be comparable to vibrational periods of the nuclei. One consequence of this is the breakdown of the Born-Oppenheimer (BO) approximation at the far tails of the tunneling electronic wave functions. These tails define the coupling of redox centers exchanging electrons and hence the rates of electron transfer. We discuss the transition in the distance dependence of the rate of electron transfer that separates the BO and non-BO behavior of the tunneling reaction and show how the crossover is related to tunneling time.

  13. Oppenheimer&Groves : The duality that led to Trinity /.

    SciTech Connect

    Connaughton, T. G.; Smith, S. E.

    2001-01-01

    The alliance of J. Robert Oppenheimer, scientist, and Leslie R. Groves, military leader, is often interpreted as the classic example of the clash between the academic mind and the military style. Evidence suggests, instead, that it was a collaboration that led to the dawn of the nuclear age. Instead of a clash, it was collaboration and an implosion of the diverse talents needed for the success of this project. Discussion of these flawed and fascinating individuals still ignites controversy today. This presentation will explore the backgrounds and personalities of these two men and their work together to accomplish their mission. Was the aftermath inevitable, given a relationship based on respect, but perhaps not trust? The genesis of the modern military-industrial complex rested on the genius of these two men, though they personify two distinct American sub-cultures. What lessons can be drawn from their wartime and post-war relationship? What analogies can be drawn for current American values?

  14. Grape marc reduces methane emissions when fed to dairy cows.

    PubMed

    Moate, P J; Williams, S R O; Torok, V A; Hannah, M C; Ribaux, B E; Tavendale, M H; Eckard, R J; Jacobs, J L; Auldist, M J; Wales, W J

    2014-01-01

    Grape marc (the skins, seeds, stalk, and stems remaining after grapes have been pressed to make wine) is currently a by-product used as a feed supplement by the dairy and beef industries. Grape marc contains condensed tannins and has high concentrations of crude fat; both these substances can reduce enteric methane (CH4) production when fed to ruminants. This experiment examined the effects of dietary supplementation with either dried, pelleted grape marc or ensiled grape marc on yield and composition of milk, enteric CH4 emissions, and ruminal microbiota in dairy cows. Thirty-two Holstein dairy cows in late lactation were offered 1 of 3 diets: a control (CON) diet; a diet containing dried, pelleted grape marc (DGM); and a diet containing ensiled grape marc (EGM). The diet offered to cows in the CON group contained 14.0kg of alfalfa hay dry matter (DM)/d and 4.3kg of concentrate mix DM/d. Diets offered to cows in the DGM and EGM groups contained 9.0kg of alfalfa hay DM/d, 4.3kg of concentrate mix DM/d, and 5.0kg of dried or ensiled grape marc DM/d, respectively. These diets were offered individually to cows for 18d. Individual cow feed intake and milk yield were measured daily and milk composition measured on 4d/wk. Individual cow CH4 emissions were measured by the SF6 tracer technique on 2d at the end of the experiment. Ruminal bacterial, archaeal, fungal, and protozoan communities were quantified on the last day of the experiment. Cows offered the CON, DGM, and EGM diets, ate 95, 98, and 96%, respectively, of the DM offered. The mean milk yield of cows fed the EGM diet was 12.8kg/cow per day and was less than that of cows fed either the CON diet (14.6kg/cow per day) or the DGM diet (15.4kg/cow per day). Feeding DGM and EGM diets was associated with decreased milk fat yields, lower concentrations of saturated fatty acids, and enhanced concentrations of mono- and polyunsaturated fatty acids, in particular cis-9,trans-11 linoleic acid. The mean CH4 emissions were

  15. Processing of SeaMARC swath sonar imagery

    SciTech Connect

    Pratson, L.; Malinverno, A.; Edwards, M.; Ryan, W. )

    1990-05-01

    Side-scan swath sonar systems have become an increasingly important means of mapping the sea floor. Two such systems are the deep-towed, high-resolution SeaMARC I sonar, which has a variable swath width of up to 5 km, and the shallow-towed, lower-resolution SeaMARC II sonar, which has a swath width of 10 km. The sea-floor imagery of acoustic backscatter output by the SeaMARC sonars is analogous to aerial photographs and airborne side-looking radar images of continental topography. Geologic interpretation of the sea-floor imagery is greatly facilitated by image processing. Image processing of the digital backscatter data involves removal of noise by median filtering, spatial filtering to remove sonar scans of anomalous intensity, across-track corrections to remove beam patterns caused by nonuniform response of the sonar transducers to changes in incident angle, and contrast enhancement by histogram equalization to maximize the available dynamic range. Correct geologic interpretation requires submarine structural fabrics to be displayed in their proper locations and orientations. Geographic projection of sea-floor imagery is achieved by merging the enhanced imagery with the sonar vehicle navigation and correcting for vehicle attitude. Co-registration of bathymetry with sonar imagery introduces sea-floor relief and permits the imagery to be displayed in three-dimensional perspectives, furthering the ability of the marine geologist to infer the processes shaping formerly hidden subsea terrains.

  16. Breakdown of the adiabatic Born-Oppenheimer approximation in graphene

    NASA Astrophysics Data System (ADS)

    Pisana, Simone; Lazzeri, Michele; Casiraghi, Cinzia; Novoselov, Kostya S.; Geim, A. K.; Ferrari, Andrea C.; Mauri, Francesco

    2007-03-01

    The adiabatic Born-Oppenheimer approximation (ABO) has been the standard ansatz to describe the interaction between electrons and nuclei since the early days of quantum mechanics. ABO assumes that the lighter electrons adjust adiabatically to the motion of the heavier nuclei, remaining at any time in their instantaneous ground state. ABO is well justified when the energy gap between ground and excited electronic states is larger than the energy scale of the nuclear motion. In metals, the gap is zero and phenomena beyond ABO (such as phonon-mediated superconductivity or phonon-induced renormalization of the electronic properties) occur. The use of ABO to describe lattice motion in metals is, therefore, questionable. In spite of this, ABO has proved effective for the accurate determination of chemical reactions, molecular dynamics and phonon frequencies in a wide range of metallic systems. Here, we show that ABO fails in graphene. Graphene, recently discovered in the free state, is a zero-bandgap semiconductor that becomes a metal if the Fermi energy is tuned applying a gate voltage, Vg. This induces a stiffening of the Raman G peak that cannot be described within ABO.

  17. Day After Trinity: Oppenheimer and the Atomic Bomb

    SciTech Connect

    Documentary

    2005-10-31

    On October 31st at 4:00 pm in Panofsky Auditorium SLAC’s Colloquium Series will present the exceptional Oscar-nominated documentary The Day After Trinity. The film offers invaluable insight into historic events which have forever changed the face of our world – this screening should not to be missed. After witnessing the tremendous destructive power of the atomic bomb, J. Robert Oppenheimer declared “I have become death”. Still topically relevant a quarter of a century since its release, Director Jon Else’s documentary uses interviews, archival footage, and narration to reveal the internal landscape of the man whose leadership at Los Alamos, New Mexico, defined the rise of the Manhattan Project and the beginning of the Atomic Age. The Day After Trinity traces the unexpected path of Oppenheimer’s career - from his formation of the Los Alamos colony and the first successful atomic bomb detonation at the Trinity test site in 1945, to his final years spent branded as a security risk and excluded from the atomic energy research he pioneered due to his opposition to the development of the Hydrogen bomb.

  18. Astrophysical applications of the post-Tolman-Oppenheimer-Volkoff formalism

    NASA Astrophysics Data System (ADS)

    Glampedakis, Kostas; Pappas, George; Silva, Hector O.; Berti, Emanuele

    2016-08-01

    The bulk properties of spherically symmetric stars in general relativity can be obtained by integrating the Tolman-Oppenheimer-Volkoff (TOV) equations. In previous work [K. Glampedakis, G. Pappas, H. O. Silva, and E. Berti, Phys. Rev. D 92, 024056 (2015)], we developed a "post-TOV" formalism—inspired by parametrized post-Newtonian theory—which allows us to classify in a parametrized, phenomenological form all possible perturbative deviations from the structure of compact stars in general relativity that may be induced by modified gravity at second post-Newtonian order. In this paper we extend the formalism to deal with the stellar exterior, and we compute several potential astrophysical observables within the post-TOV formalism: the surface redshift zs, the apparent radius Rapp, the Eddington luminosity at infinity LE∞ and the orbital frequencies. We show that, at leading order, all of these quantities depend on just two post-TOV parameters μ1 and χ , and we discuss the possibility to measure (or set upper bounds on) these parameters.

  19. Expression and Function of mARC: Roles in Lipogenesis and Metabolic Activation of Ximelagatran.

    PubMed

    Neve, Etienne P A; Köfeler, Harald; Hendriks, Delilah F G; Nordling, Åsa; Gogvadze, Vladimir; Mkrtchian, Souren; Näslund, Erik; Ingelman-Sundberg, Magnus

    2015-01-01

    Recently two novel enzymes were identified in the outer mitochondrial membrane, mARC1 and mARC2. These molybdenum containing enzymes can reduce a variety of N-hydroxylated compounds, such as N-hydroxy-guanidines and sulfohydroxamic acids, as well as convert nitrite into nitric oxide (NO). However, their endogenous functions remain unknown. Here we demonstrate a specific developmental pattern of expression of these enzymes. mARC1, but not mARC2, was found to be expressed in fetal human liver, whereas both, in particular mARC2, are abundant in adult liver and also expressed in omental and subcutaneous fat. Caloric diet restriction of obese patients caused a decreased expression of mARC2 in liver, similar to that seen in the livers of starved rats. Knock down of mARC2 expression by siRNA in murine adipocytes had statistically significant effect on the level of diglycerides and on the fatty acid composition of some triglycerides, concomitantly a clear trend toward the reduced formation of most of triglyceride and phospholipid species was observed. The involvement of mARC2 in the metabolism of the hepatotoxic drug ximelagatran was evaluated in hepatocytes and adipocytes. Ximelagatran was shown to cause oxidative stress and knock down of mARC2 in adipocytes prevented ximelagatran induced inhibition of mitochondrial respiration. In conclusion, our data indicate that mARC1 and mARC2 have different developmental expression profiles, and that mARC2 is involved in lipogenesis, is regulated by nutritional status and responsible for activation of ximelagatran into a mitotoxic metabolite(s).

  20. Biodiversity, dynamics and ecology of bacterial community during grape marc storage for the production of grappa.

    PubMed

    Maragkoudakis, Petros A; Nardi, Tiziana; Bovo, Barbara; D'Andrea, Maura; Howell, Kate S; Giacomini, Alessio; Corich, Viviana

    2013-03-15

    The Italian spirit obtained from grape marc, grappa, is produced by an extended storage of the marc which allows alcoholic fermentation. Bacterial populations can develop and are associated with off-flavour production. Grape marc acidification before storage is a common practice in distilleries to control bacterial proliferation. Few studies have been published on the microbial biodiversity in grape marc and no information exists about microbiology of acidified marcs and physiological properties needed for colonizing such an environment. The aim of this study was to investigate the composition and dynamics of grape marc bacterial populations during the long-period storage by microbiological analyses of acidified and untreated marcs. Eight bacterial species were identified by ARDRA - 16s rRNA sequencing at the beginning of the fermentation. Among them the bacterial species of Tatumella terrea, Acetobacter ghanensis and Tatumella ptyseos were identified for the first time in a wine environment. In later stages Oenococcus oeni and members of the Lactobacillus plantarum group became dominant in acidified and non-acidified grape marc, respectively. Further molecular typing of L. plantarum isolates yielded 39 strains. To explain the prevalence of L. plantarum in untreated samples, all strains were tested for potential antimicrobial activity and for biofilm formation ability. Although no antimicrobial activity was found, many strains exhibited the ability to form a biofilm, which may confer an ecological advantage to these strains and their dominance during marc storage.

  1. Antioxidant properties of isolated isorhamnetin from the sea buckthorn marc.

    PubMed

    Pengfei, Liu; Tiansheng, Deng; Xianglin, Hou; Jianguo, Wang

    2009-06-01

    In the present study, the process of separation and purification of isohamnetin from marc of sea buckthorn was obtained. The antioxidant properties of the pure isolated isorhamnetin were evaluated by the scavenging of the diphenylpicrylhydrazyl radical (DPPH), iron (III) to iron (II)-reducing, and iron-chelating assays. High purity isorhamnetin (92.1%) was obtained and the results of antioxidant assays showed that isorhamnetin performed significantly compared with ascorbic acid and BHT, and the linear correlations were good in these assays. In conclusion, isorhamnetin may have potential as a natural antioxidant to alternate synthetic substances as food additive with its antioxidant activity.

  2. Canadian astronaut Marc Garneau during emergency bailout training

    NASA Image and Video Library

    1993-10-07

    S93-45723 (7 October 1993) --- Canadian astronaut candidate Marc Garneau, later named as a mission specialist for NASA's STS-77 mission-representing the Canadian Space Agency (CSA), participates in emergency bailout training at the Johnson Space Center (JSC). Garneau was in the 1992 class of Astronaut Candidates (ASCAN). Wearing full parachute gear, Garneau is suspended above a 25-feet deep pool in JSC's Weightless Environment Training Facility (WET-F). This portion of an astronaut's training is to prepare them for proper measures to take in the event of bailout over water.

  3. Short-term stabilization of grape marc through earthworms.

    PubMed

    Gómez-Brandón, María; Lazcano, Cristina; Lores, Marta; Domínguez, Jorge

    2011-03-15

    The winery industry generates vast amounts of organic waste during the various stages of wine production. Among the possible methodological alternatives available for its treatment, vermicomposting is one of the best-known processes for the biological stabilization of solid organic wastes by transforming them into safer and more stabilized materials suitable for application to soil. In this study we carried out a mesocosm experiment to evaluate the effectiveness of the active phase of vermicomposting for the stabilization of grape marc, an enriched lignocellulosic by-product obtained after the grape crushing and pressing stages in wine production. For this we analysed the chemical, biochemical and microbiological properties of the product resulting from this phase, in comparison with those in a control treatment. Earthworm activity reduced the abundance of both bacterial and fungal PLFA biomarkers. Decreases in microbial activity and in protease and cellulase activities were also attributed to the presence of earthworms. The differences in microbial communities were accompanied by a reduction in the labile C pool and the cellulose content. These results indicate that earthworms played a key role in the stabilization of the grape marc in the short-term, via its effects on organic matter decomposition and microbial biomass and activity.

  4. Recollections on the early days of the Marcé Society for Perinatal Mental Health from Professor John Cox.

    PubMed

    Cox, John L; Wisner, Katherine L

    2016-02-01

    Dr. Katherine Wisner interviewed Dr. John Cox, a founding member of the Marcé Society. Dr. Cox discussed the beginnings of the Marcé Society, his views about the current Society, and his vision for the future.

  5. "Hirnsymptome bei Carcinomatose" - Hermann Oppenheim and an Early Description of a Paraneoplastic Neurological Syndrome.

    PubMed

    Schulz, Paulina; Prüss, Harald

    2015-01-01

    Paraneoplastic neurological syndromes belong to the most enigmatic and fascinating disorders. Their remarkable clinical spectrum ranges from sensory neuronopathy to cerebellar degeneration or limbic encephalitis. We retrace the clinical and pathological description of a forgotten case published by Hermann Oppenheim in 1888, which to our knowledge represents the first report of a paraneoplastic neurological syndrome. The young Oppenheim used thorough observation and good clinical judgment to suggest a causal link between the seemingly mere association of an underlying malignancy and a neurological syndrome, decades before Denny-Brown's identification of sensory neuronopathy in 1948 and a century before the discovery of "anti-Hu" antibodies. Oppenheim anticipated that scientific progress was required to prove this link, and he indicated his finding as "a pointer for future observers." In this way, he leaves the reader with the fascinating question of which observations during our current neurology practice could be the next "pointers" in medical research.

  6. Canadian astronaut Marc Garneau during emergency bailout training

    NASA Image and Video Library

    1993-10-07

    S93-45726 (7 Oct. 1993) --- Canadian astronaut candidate Marc Garneau, later named as a mission specialist for NASA's STS-77 mission, participates in emergency bailout training at the Johnson Space Center (JSC). Garneau was in the 1992 class of Astronaut Candidates (ASCAN). Wearing full parachute gear following a simulated parachute drop, Garneau has deployed a small life raft in a 25-feet deep pool in JSC's Weightless Environment Training Facility (WET-F). This portion of an astronaut's training is to prepare him or her for proper measures to take in the event of bailout over water. Garneau is assisted here by one of several SCUBA-equipped divers in the pool.

  7. History of Medicine Jean Marc Gaspard Itard - 1774-1838.

    PubMed

    Chalat, N I

    1982-06-01

    Here is the history of French physician and otologist, Jean Marc Gaspard Itard (1774-1838). As physician for the Institute for Deaf Mutes in Paris, Dr. Itard became responsible for the care and civilization of the "wild boy of Aveyron," also known as, "The Wild Child" of the Truffaut movie. Their encounter became the first carefully recorded effort to train a culturally deprived individual on a one-to-one basis, or perhaps on any basis. Dr. Itard's work lead directly through Dr. Sequin and Dr. Montessori to us today. If we now stand on the threshold of restoring hearing by implantation to the totally deaf, then the results we expect and the training programs we must follow will naturally take us back to the work of this physician of the French Revolution.

  8. NMR metabolite profiling of Greek grape marc spirits.

    PubMed

    Fotakis, Charalambos; Christodouleas, Dionysis; Kokkotou, Katerina; Zervou, Maria; Zoumpoulakis, Panagiotis; Moulos, Panagiotis; Liouni, Maria; Calokerinos, Antony

    2013-06-01

    This (1)H NMR based study profiles metabolites in Greek grape marc distillates, tsipouro and tsikoudia. Eightysix samples of indigenous and international varieties, stemming from major vine growing regions of Greece were investigated. The monitoring protocol addressed the global metabolic profile of untreated samples and accomplished the unambiguous assignment of 35 metabolites. NMR spectra were acquired by applying the robust, sensitive and rapid WET1D NMR pulse sequence, which succeeded to unveil the presence of minor compounds in a high ethanol matrix. PCA classified the samples according to their provenance, incorporating also information related to the variety, vintage year and production process within each formed regional assembly. Metabolites such as fusel alcohols, polyols, ethyl esters, mono- and di-saccharides were associated with the classification of samples. OPLS-DA ascribed to samples of common regional entity characteristic genotypic metabolites and probed to the potential influence of the vintage effect. Finally, metabolite profiling underlined the influence of the fermentation and distillation procedures.

  9. More Than 100 Gather to Honor Joost Oppenheim on His 80th Birthday | Poster

    Cancer.gov

    By Nancy Parrish, Staff Writer They came from as far away as Russia and Japan, and from as nearby as the NCI at Frederick/Fort Detrick campus, Bethesda, and Baltimore, all with one purpose: to honor the mentor, colleague, and friend they have in Joost Oppenheim, as he celebrated his 80th birthday.

  10. More Than 100 Gather to Honor Joost Oppenheim on His 80th Birthday | Poster

    Cancer.gov

    By Nancy Parrish, Staff Writer They came from as far away as Russia and Japan, and from as nearby as the NCI at Frederick/Fort Detrick campus, Bethesda, and Baltimore, all with one purpose: to honor the mentor, colleague, and friend they have in Joost Oppenheim, as he celebrated his 80th birthday.

  11. The Library of Congress View on Its Relation to the ALA MARC Advisory Committee

    ERIC Educational Resources Information Center

    Avram, Henriette D.

    1974-01-01

    A framework for cooperation between Library of Congress and the RTSD/ISAD/RASD Committee on Representation in Machine-Readable Form of Bibliographic Information in regard to changes in the MARC System. (LS)

  12. The Early Scientific Contributions of J. Robert Oppenheimer: Why Did the Scientific Community Miss the Black Hole Opportunity?

    NASA Astrophysics Data System (ADS)

    Ortega-Rodríguez, M.; Solís-Sánchez, H.; Boza-Oviedo, E.; Chaves-Cruz, K.; Guevara-Bertsch, M.; Quirós-Rojas, M.; Vargas-Hernández, S.; Venegas-Li, A.

    2017-04-01

    We assess the scientific value of Oppenheimer's research on black holes in order to explain its neglect by the scientific community, and even by Oppenheimer himself. Looking closely at the scientific culture and conceptual belief system of the 1930s, the present article seeks to supplement the existing literature by enriching the explanations and complicating the guiding questions. We suggest a rereading of Oppenheimer as a figure both more intriguing for the history of astrophysics and further ahead of his time than is commonly supposed.

  13. The Early Scientific Contributions of J. Robert Oppenheimer: Why Did the Scientific Community Miss the Black Hole Opportunity?

    NASA Astrophysics Data System (ADS)

    Ortega-Rodríguez, M.; Solís-Sánchez, H.; Boza-Oviedo, E.; Chaves-Cruz, K.; Guevara-Bertsch, M.; Quirós-Rojas, M.; Vargas-Hernández, S.; Venegas-Li, A.

    2017-03-01

    We assess the scientific value of Oppenheimer's research on black holes in order to explain its neglect by the scientific community, and even by Oppenheimer himself. Looking closely at the scientific culture and conceptual belief system of the 1930s, the present article seeks to supplement the existing literature by enriching the explanations and complicating the guiding questions. We suggest a rereading of Oppenheimer as a figure both more intriguing for the history of astrophysics and further ahead of his time than is commonly supposed.

  14. Reduction of sulfamethoxazole hydroxylamine (SMX-HA) by the mitochondrial amidoxime reducing component (mARC).

    PubMed

    Ott, Gudrun; Plitzko, Birte; Krischkowski, Carmen; Reichmann, Debora; Bittner, Florian; Mendel, Ralf R; Kunze, Thomas; Clement, Bernd; Havemeyer, Antje

    2014-10-20

    Under high dose treatment with sulfamethoxazole (SMX)/trimethoprim (TMP), hypersensitivity reactions occur with a high incidence. The mechanism of this adverse drug reaction is not fully understood. Several steps in the toxification pathway of SMX were investigated. The aim of our study was to investigate the reduction of sulfamethoxazole hydroxylamine (SMX-HA) in this toxification pathway, which can possibly be catalyzed by the mARC-containing N-reductive enzyme system. Western blot analyses of subcellular fractions of porcine tissue were performed with antibodies against mARC-1, mARC-2, cytochrome b5 type B, and NADH cytochrome b5 reductase. Incubations of porcine and human subcellular tissue fractions and of the heterologously expressed human components of the N-reductive enzyme system were carried out with SMX-HA. mARC-1 and mARC-2 knockdown was performed in HEK-293 cells. Kinetic parameters of the heterologously expressed human protein variants V96L, A165T, M187 K, C246S, D247H, and M268I of mARC-1 and G244S and C245W of mARC-2 and N-reductive activity of 2SF, D14G, K16E, and T22A of cytochrome b5 type B were analyzed. Western blot analyses were consistent with the hypothesis that the mARC-containing N-reductive enzyme system might be involved in the reduction of SMX-HA. In agreement with these results, highest reduction rates were found in mitochondrial subcellular fractions of porcine tissue and in the outer membrane vesicle (OMV) of human liver tissue. Knockdown studies in HEK-293 cells demonstrated that mARC-1 and mARC-2 were capable of reducing SMX-HA in cell metabolism. Investigations with the heterologously expressed human mARC-2 protein showed a higher catalytic efficiency toward SMX-HA than mARC-1, but none of the investigated human protein variants showed statistically significant differences of its N-reductive activity and was therefore likely to participate in the pathogenesis of hypersensitivity reaction under treatment with SMX.

  15. The structure of the second-order non-Born-Oppenheimer density matriz D2:

    NASA Astrophysics Data System (ADS)

    Ludena, Eduardo; Iza, Peter; Aray, Yosslen; Cornejo, Mauricio; Zambrano, Dik

    Properties of the non-Born-Oppenheimer 2-matrix are examined. Using a coordinate system formed by internal translationally invariant plus the total center-of-mass coordinates it is shown that regardless of the point of reference selected, the operator for the reduced second order density matrix, 2-RDM, solely depends upon the translationally invariant internal coordinates. We apply this result to examine the nature of the 2-RDM extracted from the exact analytical solutions for model non-Born-Oppenheimer four-particle systems of the Coulomb-Hooke and Moshinsky types. We obtain for both these models explicit closed-form analytic expressions for the electron and nuclear 2-RDM. An explicit expression is also obtained for the electron-nuclear 2-RDM in the Moshinsky case, which shows coupling between the electron and nuclear coordinates. EVL and YA acknowledge support of SENESCYT's Prometheus Program.

  16. Coherent states, quantum gravity, and the Born-Oppenheimer approximation. I. General considerations

    SciTech Connect

    Stottmeister, Alexander Thiemann, Thomas

    2016-06-15

    This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity framework, especially the canonical formulation of the latter. The analysis presented here fits into a rather general framework and offers a solution to the problem of applying the usual Born-Oppenheimer ansatz for molecular (or structurally analogous) systems to more general quantum systems (e.g., spin-orbit models) by means of space adiabatic perturbation theory. The proposed solution is applied to a simple, finite dimensional model of interacting spin systems, which serves as a non-trivial, minimal model of the aforesaid problem. Furthermore, it is explained how the content of this article and its companion affect the possible extraction of quantum field theory on curved spacetime from loop quantum gravity (including matter fields).

  17. Compartmentalization of Science, Power and Social Responsibility as exemplified in the life of J. Robert Oppenheimer.

    NASA Astrophysics Data System (ADS)

    van de Merwe, Willem; Ream, Todd

    2007-03-01

    Many biographies of J. Robert Oppenheimer have recently been published; each emphasizing some different aspects of his life. Physicists can learn much about physics in the early 1900s and about the practice of physics in society from these biographies. Oppenheimer, the ``father of the atomic bomb,'' seems to have struggled early in life with finding a framework for understanding himself and for finding guidance for making responsible decisions. In this paper, we will briefly consider his upbringing in the Ethical Cultural School, his studies in physics in Europe, passion for poetry, including the influence of the Bhagavad-Gita, and his initial sympathizing with left-wing political groups. In this context, we will consider whether a quality liberal arts education might help physics students formulate their framework to guide them throughout the course of their career in science.

  18. Estimated Rock Abundance and Thermophysical Parameters in Oppenheimer Crater on the Moon

    NASA Astrophysics Data System (ADS)

    Bauch, Karin E.; Hiesinger, Harald; Ivanov, Mikhail; van der Bogert, Carolyn H.; Pasckert, Jan-Hendrik; Weinauer, Julia

    2016-04-01

    Oppenheimer crater is located in the north-east of the South Pole-Aitken basin (SPA), the largest impact structure on the Moon [e.g., 1]. The crater is ˜215km in diameter and has an estimated age of ˜4.1 Ga [2]. The floor of Oppenheimer shows evidence of dark mantling deposits and a concentric system of graben structures close to the rim of the crater [3]. Image and topography data show that the floor is flat apart from the graben structures and subsequent impacts on the floor. Oppenheimer-U (˜40km) and -H (˜35km) are floor-fractured craters within the north-west and south-east portions of Oppenheimer crater [3]. Dark mantling deposits on the floor are associated with the graben system. [3] estimated an age between ˜3.98Ga and ˜3.66Ga for the pyroclastic activity, based on crater size-frequency distribution (CSFD) measurements on Lunar Reconnaissance Orbiter (LRO) WAC and NAC images. In this study we compare the mapping results of [3] with temperature data of the LRO Diviner experiment [4] using a numerical model [5, 6]. Nighttime temperature variations are directly influenced by the surface and subsurface thermophysical properties, namely bulk density, heat capacity, and thermal conductivity [7, 8]. These properties can be summarized to a thermal inertia, which represents the ability to conduct and store heat [8]. Low thermal inertia units, such as dust and other fine grained material, quickly respond to temperature changes, which results in large temperature amplitudes between the lunar day and night. On the other hand, high thermal inertia material, e.g. rocks or bedrock, take more time to heat up during the day and reradiate the heat during the night [8]. Relative rock abundances are derived from temperature measurements of the same location at different wavelengths. Brightness temperatures are a function of wavelength and increase with decreasing wavelength [9, 10]. This nonlinearity of the Planck radiance can be used to determine the amount of

  19. On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

    NASA Astrophysics Data System (ADS)

    Scherrer, Arne; Agostini, Federica; Sebastiani, Daniel; Gross, E. K. U.; Vuilleumier, Rodolphe

    2017-07-01

    Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the Born-Oppenheimer picture does not account for the inertia of the electrons, and only bare nuclear masses are considered. Nowadays, experimental accuracy challenges the theoretical predictions of rotational and vibrational spectra and requires the participation of electrons in the internal motion of the molecule. More than 80 years after the original work of Born and Oppenheimer, this issue has still not been solved, in general. Here, we present a theoretical and numerical framework to address this problem in a general and rigorous way. Starting from the exact factorization of the electron-nuclear wave function, we include electronic effects beyond the Born-Oppenheimer regime in a perturbative way via position-dependent corrections to the bare nuclear masses. This maintains an adiabaticlike point of view: The nuclear degrees of freedom feel the presence of the electrons via a single potential energy surface, whereas the inertia of electrons is accounted for and the total mass of the system is recovered. This constitutes a general framework for describing the mass acquired by slow degrees of freedom due to the inertia of light, bounded particles; thus, it is applicable not only in electron-nuclear systems but in light-heavy nuclei or ions as well. We illustrate this idea with a model of proton transfer, where the light particle is the proton and the heavy particles are the oxygen atoms to which the proton is bounded. Inclusion of the light-particle inertia allows us to gain orders of magnitude in accuracy. The electron-nuclear perspective is adopted, instead, to calculate position-dependent mass corrections using density functional theory for a few polyatomic molecules at their equilibrium geometry. These data can serve as input for the

  20. Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy.

    PubMed

    Arapiraca, A F C; Jonsson, Dan; Mohallem, J R

    2011-12-28

    We report an upgrade of the Dalton code to include post Born-Oppenheimer nuclear mass corrections in the calculations of (ro-)vibrational averages of molecular properties. These corrections are necessary to achieve an accuracy of 10(-4) debye in the calculations of isotopic dipole moments. Calculations on the self-consistent field level present this accuracy, while numerical instabilities compromise correlated calculations. Applications to HD, ethane, and ethylene isotopologues are implemented, all of them approaching the experimental values.

  1. Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules.

    PubMed

    Mohallem, José R

    2008-04-14

    Recent post-Hartree-Fock calculations of the diagonal-Born-Oppenheimer correction empirically show that it behaves quite similar to atomic nuclear mass corrections. An almost constant contribution per electron is identified, which converges with system size for specific series of organic molecules. This feature permits pocket-calculator evaluation of the corrections within thermochemical accuracy (10(-1) mhartree or kcal/mol).

  2. Radio and reason—the Reith lectures and J Robert Oppenheimer

    NASA Astrophysics Data System (ADS)

    Brake, Mark; Griffiths, Martin

    2009-09-01

    Radio broadcasting offers a unique opportunity to reach the public and facilitate their entertainment and education. In this vein, a series of high profile lectures in honour of Sir John Reith was initiated by the BBC in 1948 as a way of introducing the public to some of the greatest scientists of the age, enabling such thinkers to spread a message of communication and scientific sense to the British public. This essay examines J Robert Oppenheimer's 1953 Reith lectures and their relevance today.

  3. Carbon and nitrogen mineralization in a vineyard soil amended with grape marc vermicompost.

    PubMed

    Paradelo, Remigio; Moldes, Ana Belén; Barral, María Teresa

    2011-11-01

    Vineyard soils in many areas suffer from low organic matter contents, which can be the cause of negative effects such as increasing the risk of erosion, so the use of organic amendments must be considered a good agricultural practice. Even more, if grape marc is recycled as a soil amendment in the vineyards, benefits from a good waste management strategy are also obtained. In the present study, a grape marc from the wine region of Valdeorras (north-west Spain) was used for the production of vermicompost, and this added to a vineyard soil of the same area in a laboratory study. Mixtures of soil and grape marc vermicompost (2 and 4%, dry weight) were incubated for ten weeks at 25°C and the mineralization of C and N studied. The respiration data were fitted to a first-order kinetic model. The rates of grape marc vermicompost which should be added to the vineyard soil in order to maintain the initial levels of organic matter were estimated from the laboratory data, and found to be 1.7 t ha(-1) year(-1) of bulk vermicompost (if the present mean temperature is considered) and 2.1 t ha(-1) year(-1) of bulk vermicompost (if a 2°C increment in temperature is considered), amounts which could be obtained recycling the grape marc produced in the exploitation.

  4. Planning for mARC treatments with the Eclipse treatment planning system.

    PubMed

    Sarkar, Vikren; Huang, Long; Rassiah-Szegedi, Prema; Zhao, Hui; Huang, Jessica; Szegedi, Martin; Salter, Bill J

    2015-03-08

    While modulated arc (mARC) capabilities have been available on Siemens linear accelerators for almost two years now, there was, until recently, only one treatment planning system capable of planning these treatments. The Eclipse treatment planning system now offers a module that can plan for mARC treatments. The purpose of this work was to test the module to determine whether it is capable of creating clinically acceptable plans. A total of 23 plans were created for various clinical sites and all plans delivered without anomaly. The average 3%/3 mm gamma pass rate for the plans was 98.0%, with a standard deviation of 1.7%. For a total of 14 plans, an equivalent static gantry IMRT plan was also created to compare delivery time. In all but two cases, the mARC plans delivered significantly faster than the static gantry plan. We have confirmed the successful creation of mARC plans that are deliverable with high fidelity on an ARTISTE linear accelerator, thus demonstrating the successful implementation of the Eclipse mARC module.

  5. Evolution of Overlapping Spreading Centers: A SeaMARC II Investigation

    DTIC Science & Technology

    1990-06-07

    be seen if ACIFIC OCEAN - ,,’- ... . magma actually flows laterally below ’. ’ the ridge axis, but significant evidence 100 A has been found to support... ocean ridges based primarily on SeaMARC II data from our ONR cruise,-3) creation of fin 150 mcontour interval maps for 8°-18°N merging SeaMARC II data...time period. 2) A marked variation in fault-facing direction with spreading rate is observed on the flanks of mid- ocean ridges. On slow and

  6. Complex explosive volcanic activity on the Moon within Oppenheimer crater, Icarus

    USGS Publications Warehouse

    Bennett, Kristen A; Horgan, Briony H N; Gaddis, Lisa R.; Greenhagen, Benjamin T; Allen, Carlton C.; Hayne, Paul O; Bell, James F III; Paige, David A.

    2016-01-01

    Oppenheimer Crater is a floor-fractured crater located within the South Pole-Aitken basin on the Moon, and exhibits more than a dozen localized pyroclastic deposits associated with the fractures. Localized pyroclastic volcanism on the Moon is thought to form as a result of intermittently explosive Vulcanian eruptions under low effusion rates, in contrast to the higher-effusion rate, Hawaiian-style fire fountaining inferred to form larger regional deposits. We use Lunar Reconnaissance Orbiter Camera images and Diviner Radiometer mid-infrared data, Chandrayaan-1 orbiter Moon Mineralogy Mapper near-infrared spectra, and Clementine orbiter Ultraviolet/Visible camera images to test the hypothesis that the pyroclastic deposits in Oppenheimer crater were emplaced via Vulcanian activity by constraining their composition and mineralogy. Mineralogically, we find that the deposits are variable mixtures of orthopyroxene and minor clinopyroxene sourced from the crater floor, juvenile clinopyroxene, and juvenile iron-rich glass, and that the mineralogy of the pyroclastics varies both across the Oppenheimer deposits as a whole and within individual deposits. We observe similar variability in the inferred iron content of pyroclastic glasses, and note in particular that the northwest deposit, associated with Oppenheimer U crater, contains the most iron-rich volcanic glass thus far identified on the Moon, which could be a useful future resource. We propose that this variability in mineralogy indicates variability in eruption style, and that it cannot be explained by a simple Vulcanian eruption. A Vulcanian eruption should cause significant country rock to be incorporated into the pyroclastic deposit; however, large areas within many of the deposits exhibit spectra consistent with high abundances of juvenile phases and very little floor material. Thus, we propose that at least the most recent portion of these deposits must have erupted via a Strombolian or more continuous fire

  7. Coherent states, quantum gravity, and the Born-Oppenheimer approximation. III.: Applications to loop quantum gravity

    SciTech Connect

    Stottmeister, Alexander Thiemann, Thomas

    2016-08-15

    In this article, the third of three, we analyse how the Weyl quantisation for compact Lie groups presented in the second article of this series fits with the projective-phase space structure of loop quantum gravity-type models. Thus, the proposed Weyl quantisation may serve as the main mathematical tool to implement the program of space adiabatic perturbation theory in such models. As we already argued in our first article, space adiabatic perturbation theory offers an ideal framework to overcome the obstacles that hinder the direct implementation of the conventional Born-Oppenheimer approach in the canonical formulation of loop quantum gravity.

  8. The cage fragmentation of doubly ionized norbornane: A Born-Oppenheimer molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Knippenberg, S.; Hajgató, B.

    2013-10-01

    Results are reported of Born-Oppenheimer molecular dynamics calculations performed on the singlet dication of norbornane, starting from the neutral ground state geometry. Intramolecular rearrangements and charge dissociation processes, which probably take place in the innermost valence ionization spectrum, are discussed and an analysis by means of natural bond orders and Wiberg bond indices has been performed. The outcome of these simulations and the observed cage fragmentation might explain a tremendous rise of electron-impact (e, 2e) ionization cross sections of norbornane at electron binding energies around the double-ionization threshold.

  9. The Oppenheimer-Snyder space-time with a cosmological constant

    NASA Astrophysics Data System (ADS)

    Nakao, Ken-Ichi

    1992-10-01

    We investigate the Oppenheimer-Snyder space-time with a positive cosmological constant A. The interior of the dust sphere is described by the closed Friedmann-Robertson-Walker space-time while the exterior is the Schwarzschild-de Sitter space-time. Due to the cosmological constant A, when the gravitational massM o of the dust sphere is very large, there is no collapsing solution with the de Sitter-like asymptotic region which expands exponentially in the expanding universe frame. This fact suggests that the very large initial inhomogeneity does not necessarily lead to the failure of the cosmic no hair conjecture.

  10. Towards universal potentials for (H2)2 and isotopic variants: post-Born-Oppenheimer contributions.

    PubMed

    Diniz, Leonardo G; Mohallem, José R

    2008-06-07

    Adiabatic corrections are evaluated for the interaction of two hydrogen molecules (H(2))(2) and isotopic variants. Their contribution to the cluster formation amount up to 10% of the interaction energy. Added to the best ab initio Born-Oppenheimer isotropic potential, they correct especially its short range repulsive part. Calculations of second virial coefficients are improved in general, with an impressive agreement with experiments for gaseous D(2) in a large range of temperatures. The potentials are available in both analytical and numerical forms.

  11. Corrections to the Born-Oppenheimer approximation by means of perturbation theory

    SciTech Connect

    Fernandez, F.M. )

    1994-10-01

    We develop an efficient method for the calculation of corrections to the Born-Oppenheimer approximation by means of perturbation theory. The perturbation terms through sixth order in the small parameter [kappa]=([ital m]/[ital M])[sup 1/4], where [ital m] and [ital M] are, respectively, electronic and nuclear masses, allow the construction of an effective vibrational Hamiltonian that takes into account adiabatic and nonadiabatic effects. The latter is negative and linearly dependent on the vibrational quantum numbers. We illustrate the application of the main equations and verify the general results by means of an exactly solvable model of two coupled harmonic oscillators.

  12. Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

    SciTech Connect

    Souvatzis, Petros; Niklasson, Anders M. N.

    2013-12-07

    We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The reduction of the optimization requirement reduces the computational cost to a minimum, but without causing any significant loss of accuracy or long-term energy drift. The optimization-free first principles molecular dynamics requires only one single diagonalization per time step, but is still able to provide trajectories at the same level of accuracy as “exact,” fully converged, Born-Oppenheimer molecular dynamics simulations. The optimization-free limit of extended Lagrangian Born-Oppenheimer molecular dynamics therefore represents an ideal starting point for robust and efficient first principles quantum mechanical molecular dynamics simulations.

  13. Minerals and organic nitrogen present in grape marc hydrolyzates enhance xylose consumption by Lactobacillus pentosus.

    PubMed

    Rivera, Oscar Manuel Portilla; Torrado, Ana María; Moldes, Ana Belén; Domínguez, José Manuel

    2009-02-01

    This work deals with the nutritional evaluation of grape marc hydrolyzates as fermentation medium for Lactobacillus pentosus. Usually, the fermentation of xylose and arabinose in the presence of glucose remains a primary obstacle for economical biomass conversion. The few microorganisms that can grow simultaneously on both pentose and hexose sugars contained in lignocellulosic feedstocks typically grow slowly and demonstrate marginal yields and productivities. Moreover, lignocellulosic hydrolyzates contain phenolic compounds and other components originated by the degradation of sugars that can inhibit lactic acid fermentation. However, in this case, grape marc hydrolyzates not only did not need a detoxification stage, but it also improved the xylose consumption by Lactobacillus pentosus with a faster and more efficient conversion of hemicellulosic sugars compared with synthetic media. After analysis of grape marc hydrolyzates, it was observed that minerals such as K (2,707 mg/L), Ca (3,681 mg/L), and Mg (198.5 mg/L) are present in higher concentration than those found in the general medium of Lactobacillus (1,705 mg/L of K, 58.3 mg/L of Ca, and 27.0 mg/L of Mg). Moreover, grape marc hydrolyzates contain an additional source of nitrogen (9.2 g/L) which, together with their elevated mineral concentration, improved lactic acid fermentation compared with synthetic media.

  14. Extending MARC for Bibliographic Control in the Web Environment: Challenges and Alternatives.

    ERIC Educational Resources Information Center

    McCallum, Sally

    This paper looks at three avenues of exploration related to bibliographic records that the World Wide Web environment invites--sorting out the level of control for Web material, reevaluating aspects of descriptive content requirements for these materials, and experimenting with new format structures. Part I discusses extending MARC for Web…

  15. Integrated extraction and anaerobic digestion process for recovery of nutraceuticals and biogas from pomegranate marcs

    USDA-ARS?s Scientific Manuscript database

    Pomegranate marc (PM), a by-product from pomegranate juice processing, has not been effectively utilized. The objectives of this study were to (1) determine the yields and properties of antioxidants (henceforth referring to total phenolics in terms of tannic acid equivalent) and oil extracted from v...

  16. Analysis of Readex's Serial Set MARC Records: Improving the Data for the Library Catalog

    ERIC Educational Resources Information Center

    Draper, Daniel; Lederer, Naomi

    2013-01-01

    Colorado State University Libraries (CSUL) purchased the digitized "United States Congressional Serial Set," 1817-1994 and "American State Papers" (1789-1838) from the Readex Division of NewsBank, Inc. and, once funds and records were available, the accompanying MARC records. The breadth of information found in the "Serial…

  17. Mathematics, Art, Research, Collaboration, and Storytelling: The High M.A.R.C.S. Project

    ERIC Educational Resources Information Center

    Reilly, Edel M.; Pagnucci, Gian S.

    2007-01-01

    This article describes a curriculum integration project designed to help students better contextualize their learning: The High M.A.R.C.S. Project linked mathematics, art, research, collaboration, and storytelling. The article explains the project in detail, discusses sample student work from the project, and describes how the project work was…

  18. The Marc Hall Prom Predicament: Queer Individual Rights v. Institutional Church Rights in Canadian Public Education

    ERIC Educational Resources Information Center

    Grace, Andre P.; Wells, Kristopher

    2005-01-01

    In 2002, Marc Hall's principal denied him permission to take his boyfriend to his Catholic high-school prom. In examining the politicization of the ensuing prom predicament, we critique Catholicized education and what we perceive to be the Catholic Church's efforts to privatize queerness as it segregates being religious from being sexual. We…

  19. On the Science and Teaching of Emotional Intelligence: An Interview with Marc Brackett

    ERIC Educational Resources Information Center

    Heller, Rafael

    2017-01-01

    Over the past two decades, researchers have gathered a wealth of evidence showing the critical roles that emotional intelligence plays in education, work, and life. But what does it look like to translate that research into practice? In this interview, Yale University's Marc Brackett takes stock of recent efforts to help K-12 educators address the…

  20. Mathematics, Art, Research, Collaboration, and Storytelling: The High M.A.R.C.S. Project

    ERIC Educational Resources Information Center

    Reilly, Edel M.; Pagnucci, Gian S.

    2007-01-01

    This article describes a curriculum integration project designed to help students better contextualize their learning: The High M.A.R.C.S. Project linked mathematics, art, research, collaboration, and storytelling. The article explains the project in detail, discusses sample student work from the project, and describes how the project work was…

  1. Is Marc-Antoine Jullien De Paris the "Father" of Comparative Education?

    ERIC Educational Resources Information Center

    Epstein, Erwin H.

    2017-01-01

    More than any other historical figure, Marc-Antoine Jullien of Paris has been considered the "Father" of Comparative Education, and his "Esquisse d'un ouvrage sur l'éducation compare", appearing in 1816-17, has been viewed as that field's originating source. Yet, the view that Jullien is the first in his field, and that his…

  2. Crew trainer Viet Nguyen briefs Canadian astronaut Marc Garneau, mission specialist, on Remote

    NASA Technical Reports Server (NTRS)

    1996-01-01

    STS-77 TRAINING VIEW --- Crew trainer Viet Nguyen briefs Canadian astronaut Marc Garneau, mission specialist, on Remote Manipulation System (RMS) procedures during a training session in the Johnson Space Centers (JSC) Manipulator Development Facility (MDF). Garneau will be making his second flight in space when he joins five NASA astronauts for nine days aboard the Space Shuttle Endeavour next month.

  3. Payload specialists Marc Garneau and Paul Scully-Power in SMS

    NASA Technical Reports Server (NTRS)

    1984-01-01

    Payload specialists Marc Garneau and Paul Scully-Power are strapped into their seats in the Shuttle Mission Simulator in the mockup and integration laboratory by backup Payload specialist Dr. Robert Thirsk. The two 41-G payload specialists are strapped in with chairs in the launch position.

  4. Analysis of Readex's Serial Set MARC Records: Improving the Data for the Library Catalog

    ERIC Educational Resources Information Center

    Draper, Daniel; Lederer, Naomi

    2013-01-01

    Colorado State University Libraries (CSUL) purchased the digitized "United States Congressional Serial Set," 1817-1994 and "American State Papers" (1789-1838) from the Readex Division of NewsBank, Inc. and, once funds and records were available, the accompanying MARC records. The breadth of information found in the "Serial…

  5. Margedos: A Marc-Like Format for Genealogy with Provision for Documentation.

    ERIC Educational Resources Information Center

    Lamb, Connie

    The purpose of this project was to create a machine-readable format for genealogical data. The Library of Congress MARC (Machine Readable Cataloging) bibliographic system was used as the pattern in producing the format. Tags and codes were used to uniquely identify the components of the record for computer manipulation. The resultant structure,…

  6. Crew trainer Viet Nguyen briefs Canadian astronaut Marc Garneau, mission specialist, on Remote

    NASA Technical Reports Server (NTRS)

    1996-01-01

    STS-77 TRAINING VIEW --- Crew trainer Viet Nguyen briefs Canadian astronaut Marc Garneau, mission specialist, on Remote Manipulation System (RMS) procedures during a training session in the Johnson Space Centers (JSC) Manipulator Development Facility (MDF). Garneau will be making his second flight in space when he joins five NASA astronauts for nine days aboard the Space Shuttle Endeavour next month.

  7. ArtMARC Sourcebook: Cataloging Art, Architecture, and Their Visual Images.

    ERIC Educational Resources Information Center

    McRae, Linda, Ed.; White, Lynda S., Ed.

    Profiling the proven cataloging methods of experts from libraries, art galleries, museums, and other institutions, this sourcebook outlines cataloging techniques for a wide variety of resources from ancient artifacts to architectural drawings. A data dictionary of relevant MARC fields is also included, along with data conversion comments. A…

  8. A novel implementation of mARC treatment for non-dedicated planning systems using converted IMRT plans.

    PubMed

    Dzierma, Yvonne; Nuesken, Frank; Licht, Norbert; Ruebe, Christian

    2013-08-03

    The modulated arc (mARC) technique has recently been introduced by Siemens as an analogue to VMAT treatment. However, up to now only one certified treatment planning system supports mARC planning. We therefore present a conversion algorithm capable of converting IMRT plans created by any treatment planning system into mARC plans, with the hope of expanding the availability of mARC to a larger range of clinical users and researchers. As additional advantages, our implementation offers improved functionality for planning hybrid arcs and provides an equivalent step-and-shoot plan for each mARC plan, which can be used as a back-up concept in institutions where only one linac is equipped with mARC. We present a feasibility study to outline a practical implementation of mARC plan conversion using Philips Pinnacle and Prowess Panther. We present examples for three different kinds of prostate and head-and-neck plans, for 6 MV and flattening-filter-free (FFF) 7 MV photon energies, which are dosimetrically verified. It is generally more difficult to create good quality IMRT plans in Pinnacle using a large number of beams and few segments. We present different ways of optimization as examples. By careful choosing the beam and segment arrangement and inversion objectives, we achieve plan qualities similar to our usual IMRT plans. The conversion of the plans to mARC format yields functional plans, which can be irradiated without incidences. Absolute dosimetric verification of both the step-and-shoot and mARC plans by point dose measurements showed deviations below 5% local dose, mARC plans deviated from step-and-shoot plans by no more than 1%. The agreement between GafChromic film measurements of planar dose before and after mARC conversion is excellent. The comparison of the 3D dose distribution measured by PTW Octavius 729 2D-Array with the step-and-shoot plans and with the TPS is well above the pass criteria of 90% of the points falling within 5% local dose and 3

  9. A novel implementation of mARC treatment for non-dedicated planning systems using converted IMRT plans

    PubMed Central

    2013-01-01

    Background The modulated arc (mARC) technique has recently been introduced by Siemens as an analogue to VMAT treatment. However, up to now only one certified treatment planning system supports mARC planning. We therefore present a conversion algorithm capable of converting IMRT plans created by any treatment planning system into mARC plans, with the hope of expanding the availability of mARC to a larger range of clinical users and researchers. As additional advantages, our implementation offers improved functionality for planning hybrid arcs and provides an equivalent step-and-shoot plan for each mARC plan, which can be used as a back-up concept in institutions where only one linac is equipped with mARC. Methods We present a feasibility study to outline a practical implementation of mARC plan conversion using Philips Pinnacle and Prowess Panther. We present examples for three different kinds of prostate and head-and-neck plans, for 6 MV and flattening-filter-free (FFF) 7 MV photon energies, which are dosimetrically verified. Results It is generally more difficult to create good quality IMRT plans in Pinnacle using a large number of beams and few segments. We present different ways of optimization as examples. By careful choosing the beam and segment arrangement and inversion objectives, we achieve plan qualities similar to our usual IMRT plans. The conversion of the plans to mARC format yields functional plans, which can be irradiated without incidences. Absolute dosimetric verification of both the step-and-shoot and mARC plans by point dose measurements showed deviations below 5% local dose, mARC plans deviated from step-and-shoot plans by no more than 1%. The agreement between GafChromic film measurements of planar dose before and after mARC conversion is excellent. The comparison of the 3D dose distribution measured by PTW Octavius 729 2D-Array with the step-and-shoot plans and with the TPS is well above the pass criteria of 90% of the points falling within 5

  10. Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories

    NASA Astrophysics Data System (ADS)

    Noguchi, Nao; Nakano, Haruyuki

    2009-04-01

    The nature of chemical bonds on dynamic paths was investigated using the complete active space valence-bond (CASVB) method and the Born-Oppenheimer dynamics. To extract the chemical bond picture during reactions, a scheme to collect contributions from several VB (resonance) structures into a small numbers of indices was introduced. In this scheme, a tree diagram for the VB structures is constructed with the numbers of the ionic bonds treated as generation. A pair of VB structures is related to each other if one VB structure is transferred into the other by changing a covalent bond to an ionic bond. The former and latter VB structures are named parent and child structures, respectively. The weights of the bond pictures are computed as the sum of the CASVB occupation numbers running from the top generation to the bottom along the descent of the VB structures. Thus, a number of CASVB occupation numbers are collected into a small number of indices, and a clear bond picture may be obtained from the CASVB wave function. The scheme was applied to the hydrogen exchange reaction H2+F→H+HF and the Diels-Alder reaction C5H6(cyclopentadiene)+CH2=CH2(ethylene)→C7H10(norbornene). In both the reactions, the scheme gave a clear picture for the Born-Oppenheimer dynamics trajectories. The reconstruction of the bonds during reactions was well described by following the temporal changes in weight.

  11. Is the Breakdown of the Born-Oppenheimer Approximation Responsible for Internal Conversion in Large Molecules?*

    PubMed Central

    Burland, D. M.; Robinson, G. W.

    1970-01-01

    Vibronic radiationless transitions in large polyatomic molecules can be thought of as a process whereby the molecule, initially prepared in a discrete quasistationary state, makes a transition to an adjoining vibronic continuum belonging to a lower electronic state of the same multiplicity. In many instances the transition is analogous to penetration through a barrier between two „nested” potential sheets far away from an actual intersection of the sheets. Simultaneous distortions of vibrational and electronic parts of the wavefunction are required for such a tunneling process. The vibrational distortion manifests itself in the familiar Franck-Condon effect. The electronic distortion can be caused by nontotally symmetric vibrations of the molecule either because of the displaced nuclear configuration, to which the electrons instantly respond (Herzberg-Teller effect), or because of the protracted response of the electrons to the kinetic energy of nuclear motion (nonadiabatic effect or the breakdown of the Born-Oppenheimer approximation). It is found here that Herzberg-Teller coupling is more effective in causing radiationless transitions than the breakdown of the Born-Oppenheimer approximation when the potential surfaces involved are not close to an intersection. PMID:16591837

  12. Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory.

    PubMed

    Simmen, Benjamin; Mátyus, Edit; Reiher, Markus

    2014-10-21

    This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed from explicitly correlated Gaussian functions and the global vector representation. The integrals of the electric transition dipole moment are derived corresponding to these basis functions in both the length and the velocity representation. The calculations are performed in laboratory-fixed Cartesian coordinates without relying on coordinates which separate the center of mass from the translationally invariant degrees of freedom. The effect of the overall motion is eliminated through translationally invariant integral expressions. The electric transition dipole moment is calculated between two rovibronic levels of the H2 molecule assignable to the lowest rovibrational states of the X (1)Σ(g)(+) and B (1)Σ(u)(+) electronic states in the clamped-nuclei framework. This is the first evaluation of this quantity in a full quantum mechanical treatment without relying on the Born-Oppenheimer approximation.

  13. Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics

    NASA Astrophysics Data System (ADS)

    Lutz, Jesse J.; Hutson, Jeremy M.

    2016-12-01

    We investigate Born-Oppenheimer breakdown (BOB) effects (beyond the usual mass scaling) for the electronic ground states of a series of homonuclear and heteronuclear alkali-metal diatoms, together with the Sr2 and Yb2 diatomics. Several widely available electronic structure software packages are used to calculate the leading contributions to the total isotope shift for commonly occurring isotopologs of each species. Computed quantities include diagonal Born-Oppenheimer corrections (mass shifts) and isotopic field shifts. Mass shifts dominate for light nuclei up to and including K, but field shifts contribute significantly for Rb and Sr and are dominant for Yb. We compare the ab initio mass-shift functions for Li2, LiK and LiRb with spectroscopically derived ground-state BOB functions from the literature. We find good agreement in the values of the functions for LiK and LiRb at their equilibrium geometries, but significant disagreement with the shapes of the functions for all 3 systems. The differences may be due to contributions of nonadiabatic terms to the empirical BOB functions. We present a semiclassical model for the effect of BOB corrections on the binding energies of near-threshold states and the positions of zero-energy Feshbach resonances.

  14. A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Parkhill, John A.; Markovich, Thomas; Tempel, David G.; Aspuru-Guzik, Alan

    2012-12-01

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-Markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  15. Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories.

    PubMed

    Noguchi, Nao; Nakano, Haruyuki

    2009-04-21

    The nature of chemical bonds on dynamic paths was investigated using the complete active space valence-bond (CASVB) method and the Born-Oppenheimer dynamics. To extract the chemical bond picture during reactions, a scheme to collect contributions from several VB (resonance) structures into a small numbers of indices was introduced. In this scheme, a tree diagram for the VB structures is constructed with the numbers of the ionic bonds treated as generation. A pair of VB structures is related to each other if one VB structure is transferred into the other by changing a covalent bond to an ionic bond. The former and latter VB structures are named parent and child structures, respectively. The weights of the bond pictures are computed as the sum of the CASVB occupation numbers running from the top generation to the bottom along the descent of the VB structures. Thus, a number of CASVB occupation numbers are collected into a small number of indices, and a clear bond picture may be obtained from the CASVB wave function. The scheme was applied to the hydrogen exchange reaction H(2)+F-->H+HF and the Diels-Alder reaction C(5)H(6)(cyclopentadiene)+CH(2)=CH(2)(ethylene)-->C(7)H(10)(norbornene). In both the reactions, the scheme gave a clear picture for the Born-Oppenheimer dynamics trajectories. The reconstruction of the bonds during reactions was well described by following the temporal changes in weight.

  16. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.

    PubMed

    Parkhill, John A; Markovich, Thomas; Tempel, David G; Aspuru-Guzik, Alan

    2012-12-14

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  17. OPPENHEIMER FORMULA

    EPA Pesticide Factsheets

    Technical product bulletin: this biological additive is a bioremediation agent in oil spill cleanups. Especially valuable in grass flats, marshes, and the open sea. Also effective in fresh water, municipal waste treatment, septic tanks and grease traps.

  18. mARC prostate treatment planning with Varian Eclipse for flat vs. FFF beams.

    PubMed

    Bell, Katharina; Dzierma, Yvonne; Palm, Jan; Nuesken, Frank; Licht, Norbert; Rübe, Christian

    2016-03-01

    The modulated arc (mARC) technique as an alternative to VMAT is a rotational IMRT irradiation with burst mode delivery. Varian has recently implemented an option for mARC-planning into the Eclipse treatment planning system (TPS) and so far mARC-planning with this TPS has not been evaluated systematically. Therefore, for prostate treatment with Eclipse we compare mARC with IMRT using flat (6MV) and flattening-filter-free (FFF, 7MV) beam energies. For ten prostate cancer patients standardized re-contouring and re-planning was performed with a prescription of 76Gy to the complete planning-target-volume (PTV). IMRT and mARC plans (6MV vs. FFF 7MV) were compared pairwise considering indices for plan quality. All plans were delivered on an anthromorphic phantom equipped with thermoluminescent dosimeters to measure out-of-field dose and treatment times. Regarding PTV coverage, there was no marked preference for either technique or energy. The evaluation of organs at risk showed improved bladder sparing of the mARC plans up to about 75Gy; above this dose the IMRT plans achieved significant better sparing. The use of the FFF-beam-energy and mARC-technique resulted in a significant decrease in out-of-field dose. This combination also led to a drastic reduction of treatment time by factor of three in comparison with 6MV IMRT. While highly conformal treatment plans could be created by the use of all modalities, the combination of the high dose rate with mARC appears to be the preferable option as it benefits from a marked decrease in treatment time and out-of-field dose. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  19. Nonexistence of the Oppenheimer-Phillips process in low-energy deuteron-nucleus collisions

    SciTech Connect

    Bencze, G.; Chandler, C.

    1996-02-01

    It is shown that the electric polarizability of the deuteron produces negligible effect on the cross section of deuteron induced rearrangement reactions even at extremely low energies. This assessment is based on simple analytical formulas, derived on the basis of {ital N}-particle scattering theory by means of the general two-potential formalism, including Coulomb and exchange effects. It is shown on the basis of general physical arguments that the polarizability effects at very low energies are entirely contained in a multiplicative enhancement factor that differs from 1 by at most a few percent. As a result enhancement of ({ital d},{ital p}) relative to ({ital d},{ital n}) reactions is not possible by the Oppenheimer-Phillips mechanism.

  20. Nonexistence of the Oppenheimer-Phillips process in low-energy deuteron-nucleus collisions

    NASA Astrophysics Data System (ADS)

    Bencze, Gy.; Chandler, Colston

    1996-02-01

    It is shown that the electric polarizability of the deuteron produces negligible effect on the cross section of deuteron induced rearrangement reactions even at extremely low energies. This assessment is based on simple analytical formulas, derived on the basis of N-particle scattering theory by means of the general two-potential formalism, including Coulomb and exchange effects. It is shown on the basis of general physical arguments that the polarizability effects at very low energies are entirely contained in a multiplicative enhancement factor that differs from 1 by at most a few percent. As a result enhancement of (d,p) relative to (d,n) reactions is not possible by the Oppenheimer-Phillips mechanism.

  1. Complex explicitly correlated Gaussians for non-Born-Oppenheimer calculations of small molecules

    NASA Astrophysics Data System (ADS)

    Bubin, Sergiy; Adamowicz, Ludwik

    Non-Born-Oppenheimer calculations of molecular systems, where all particles are properly treated on an equal footing, represents a big challenge for the theory. Due to the huge difference in the masses of the electrons and nuclei the latter move more slowly and their correlation functions have distinct localization around the equilibrium internuclear separations. This feature is hard to implement in explicitly correlated variational approaches with Gaussian type basis functions while maintaining an analytic integrability of all necessary matrix elements. In this work we demonstrate that the difficulties can be overcome by using complex Gaussians. In our benchmark calculations on HD+ molecular ion we have achieved excellent performance of this simple complex basis set that is on par or better than what was seen in previous Non-BO calculations of small diatomic molecules. This work has been supported by the Ministry of Education and Science of Kazakhstan.

  2. Understanding molecular harmonic emission at relatively long intense laser pulses: Beyond the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Ahmadi, H.; Vafaee, M.; Maghari, A.

    2016-09-01

    The underlying physics behind the molecular harmonic emission in relatively long sin 2-like laser pulses is investigated. We numerically solved the full-dimensional electronic time-dependent Schrödinger equation beyond the Born-Oppenheimer approximation for simple molecular ion H2+ . The occurrence and the effect of electron localization, nonadiabatic redshift, and spatially asymmetric emission are evaluated to understand better complex patterns appearing in the high-order harmonic generation (HHG) spectrum. Results show that the complex patterns in the HHG spectrum originate mainly from a nonadiabatic response of the molecule to the rapidly changing laser field and also from a spatially asymmetric emission along the polarization direction. The effect of electron localization on the HHG spectrum was not observed as opposed to what is reported in the literature.

  3. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

    SciTech Connect

    Cawkwell, M. J. Niklasson, Anders M. N.; Dattelbaum, Dana M.

    2015-02-14

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories.

  4. Born-Oppenheimer approximation for mass scaling of cold-collision properties

    SciTech Connect

    Falke, Stephan; Tiemann, Eberhard; Lisdat, Christian

    2007-07-15

    Asymptotic levels of the A {sup 1}{sigma}{sub u}{sup +} state of the two isotopomers {sup 39}K{sub 2} and {sup 39}K{sup 41}K up to the dissociation limit are investigated with a Doppler-free high resolution laser-spectroscopic experiment in a molecular beam. The observed level structure can be reproduced correctly only if a mass dependent correction term is introduced for the interaction potential. The applied relative correction in the depth of the potential is 10{sup -6}, which is in the order of magnitude expected for corrections of the Born-Oppenheimer approximation. A similar change in ground state potentials might lead to significant changes of mass-scaled properties describing cold collisions like the s-wave scattering length.

  5. Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation

    PubMed Central

    Gidopoulos, Nikitas I.; Gross, E. K. U.

    2014-01-01

    A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X(R), and an electronic one, ΦR(r), which depends parametrically on the nuclear configuration R. From the variational principle, we deduce formally exact equations for ΦR(r) and X(R). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential. PMID:24516183

  6. Quantum confinement of the covalent bond beyond the Born-Oppenheimer approximation.

    PubMed

    Sarsa, A; Alcaraz-Pelegrina, J M; Le Sech, C; Cruz, S A

    2013-06-20

    Dirichlet boundary conditions with different symmetries, spherical and cylindrical impenetrable surfaces, are imposed on the covalent electron pair of a molecular bond. Accurate results for different observable like energy and interparticle distances are calculated using quantum Monte Carlo methods beyond the Born-Oppenheimer approximation. The spherical confinement induces a raise in the bond energy and shortens the internuclear distances even for a relatively soft confinement. When cylindrical symmetry is considered, similar qualitative behavior is observed though only the electrons are confined. A compression followed by a relaxation process of the confined bond is shown to induce a vibrationally excited state. Finally, a brief qualitative discussion based on a simplified picture of the role of compression/relaxation cycles in enzyme catalysis is given.

  7. First observation of the 3Π3g state of C2: Born-Oppenheimer breakdown

    NASA Astrophysics Data System (ADS)

    Krechkivska, O.; Welsh, B. A.; Bacskay, G. B.; Nauta, K.; Kable, S. H.; Schmidt, T. W.

    2017-04-01

    The 33Πg state of the dicarbon molecule, C2, has been identified for the first time by a combination of resonant ionization spectroscopy, mass spectrometry, and high-level ab initio quantum chemical calculations. This marks the discovery of the final valence triplet state of C2 spectroscopically accessible from the lowest triplet state. It is found to be vibronically coupled to the recently discovered 43Πg state, necessitating vibronic calculations beyond the Born-Oppenheimer approximation to reconcile calculated rotational constants with observations. The 33Πg state of C2 is observed to have a much shorter fluorescence lifetime than expected, possibly pointing to predissociation by coupling to the unbound d3Πg state.

  8. Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine.

    PubMed

    Albareda, Guillermo; Bofill, Josep Maria; Tavernelli, Ivano; Huarte-Larrañaga, Fermin; Illas, Francesc; Rubio, Angel

    2015-05-07

    We report a new theoretical approach to solve adiabatic quantum molecular dynamics halfway between wave function and trajectory-based methods. The evolution of a N-body nuclear wave function moving on a 3N-dimensional Born-Oppenheimer potential-energy hyper-surface is rewritten in terms of single-nuclei wave functions evolving nonunitarily on a 3-dimensional potential-energy surface that depends parametrically on the configuration of an ensemble of generally defined trajectories. The scheme is exact and, together with the use of trajectory-based statistical techniques, can be exploited to circumvent the calculation and storage of many-body quantities (e.g., wave function and potential-energy surface) whose size scales exponentially with the number of nuclear degrees of freedom. As a proof of concept, we present numerical simulations of a 2-dimensional model porphine where switching from concerted to sequential double proton transfer (and back) is induced quantum mechanically.

  9. Non-Born-Oppenheimer treatment of the H{sub 2} Hookean molecule

    SciTech Connect

    Ludena, Eduardo V.; Lopez, Xabier; Ugalde, Jesus M.

    2005-07-08

    We show that the exact non-Born-Oppenheimer Schroedinger equation for the Hookean diatomic molecule H{sub 2} (a two-proton, two-electron system where the electron-proton interaction is harmonic while the proton-proton and electron-electron interactions are Coulombic) can be decoupled into equations describing the relative motion of the electrons, the relative motion of nuclei, the motion of a collective mode representing a three-dimensional harmonic oscillator, and the motion of a free particle expressed as a linear combination of the individual center-of-mass coordinates of the nuclei and electrons. Analytic solutions to the relative motion of electrons can be readily obtained for the given values of the harmonic coupling constant. However, exact analytic solutions to the equation for the relative motion of the nuclei cannot be obtained simultaneously due to the fact that the harmonic constants in these two equations are coupled. For this reason, we present for the relative nuclear motion approximate analytic wave functions, one of them obtained variationally and the other by a series solution where the coefficients are determined recursively. We also explore a variational solution to the Taylor-series expansion of the nuclear interaction potential. Properties of the electronic and nuclear intracule densities are examined at different values of the coupling constant. An interesting result of the present non-Born-Oppenheimer treatment of this harmonic model is the fact that the relative nuclear motion occurs in a highly correlated regime. This leads in a natural way to a spatial localization of the nuclei akin to Wigner electronic crystallization.

  10. Morphometric variability within the axial zone of the southern Juan de Fuca Ridge: Interpretation from Sea MARC II, Sea MARC I, and deep-sea photography

    USGS Publications Warehouse

    Kappel, Ellen S.; Normark, William R.

    1987-01-01

    The morphometric characteristics of the axial regions of oceanic spreading centers are determined by (1) the type of volcanic flows, (2) the relation between primary volcanic relief (on a scale of a few meters to tens of meters) and degree of sediment cover, and (3) the extent of surficial expression and timing of tectonic disruption of the young oceanic crust. Even within a single, continuous, linear spreading-ridge segment with relatively uniform axial valley dimensions over a distance of 50 or more kilometers, such as along the southern Juan de Fuca Ridge, the changes in morphometric characteristics along axis within the youngest crust indicate distinct variation in tectonic and volcanic activity over short distances within short time periods. An integrated analysis of Sea MARC I, Sea MARC II, and photographic data for the southernmost continuous segment of the Juan de Fuca Ridge shows that generalizations about tectonic and volcanic processes at spreading ridges must consider both the temporal scale of processes as well as the physical scales of observations if predictive models are to be successful. Comparison of the morphometric expression within the major hydrothermal vent area and the rest of the southernmost ridge segment suggests that the mapped distribution of hydrothermal vents may reflect the extent of survey effort rather than uniqueness of geologic setting.

  11. Presentation of Marc-Antoine Jullien's Work in Bulgarian Comparative Education Textbooks

    ERIC Educational Resources Information Center

    Genova, Teodora; Popov, Nikolay

    2016-01-01

    This paper is dedicated to Marc-Antoine Jullien's bicentennial work, which first appeared as a series of three articles under the main title "Éducation comparée" with a subtitle "Esquisse et vues préliminaires d'un ouvrage sur l'éducation comparée" published in "Journal d'éducation" from October 1816 to March 1817 and…

  12. Micro-scale energy valorization of grape marcs in winery production plants

    SciTech Connect

    Fabbri, Andrea; Bonifazi, Giuseppe; Serranti, Silvia

    2015-02-15

    Highlights: • BioMethane Potential of grape marcs was investigated. • Grape marcs were characterized to realize a micro-scale energy recovery. • Comparative BMP batch-tests utilizing lab-scale reactors were performed. • Biogas valorization by grape marcs anaerobic digestion at small scale is evaluated. - Abstract: The BiochemicalMethanePotential (BMP) of winery organic waste, with reference to two Italian red and white grapes (i.e. Nero Buono and Greco) by-products was investigated. The study was carried out to verify the possibility to reduce the production impact in a green-waste-management-chain-perspective. The possibility to efficiently utilize wine-related-by-products for energy production at a micro-scale (i.e. small-medium scale winery production plant) was also verified. Results showed as a good correlation can be established between the percentage of COD removal and the biogas production, as the winery can produce, from its waste methanization, about 7800 kW h year{sup −1} electrical and 8900 kW h year{sup −1} thermal. A critical evaluation was performed about the possibility to utilize the proposed approach to realize an optimal biomass waste management and an energetic valorization in a local-energy-production-perspective.

  13. Vermicomposting grape marc yields high quality organic biofertiliser and bioactive polyphenols.

    PubMed

    Domínguez, Jorge; Martínez-Cordeiro, Hugo; Álvarez-Casas, Marta; Lores, Marta

    2014-12-01

    Grape is the largest fruit crop in the world, and most (80%) of the harvested fruit is used to make wine. The main by-product of the wine industry is called grape marc, which consists of the stalks, skin, pulp and seeds that remain after pressing the grapes. The aim of this study was to evaluate whether grape marc could be processed by vermicomposting on an industrial scale to yield both a high-quality organic, polyphenol-free fertiliser and grape seeds (as a source of bioactive polyphenols). Vermicomposting reduced the biomass of grape marc substantially (by 58%), mainly as a result of the loss of volatile solids. After 2 weeks, the process yielded a nutrient-rich, microbiologically active and stabilised peat-like material that was easily separated from the seeds by sieving. Although the polyphenol content of the seeds was considerably reduced, this disadvantage was outweighed by the ease of separation of the seeds. Separation of the seeds also eliminated the polyphenol-associated phytotoxicity from the vermicompost. The seeds still contained useful amounts of polyphenols, which could be directly extracted for use in the pharmaceutical, cosmetic and food industries. The procedure described is effective, simple and economical, and could easily be scaled up for industrial application. © The Author(s) 2014.

  14. Propagation of field highly pathogenic porcine reproductive and respiratory syndrome virus in MARC-145 cells is promoted by cell apoptosis.

    PubMed

    Ge, Mengyun; Zhang, Yi; Liu, Ying; Liu, Tao; Zeng, Fanya

    2016-02-02

    Infection of porcine reproductive and respiratory syndrome virus (PRRSV) induces cell apoptosis both in vivo and in vitro. However, the correlation between host cell apoptosis and PRRSV replication is unclear. Here, the promotion of PRRSV propagation by cell apoptosis in MARC-145 cells was reported. The observation on propagation of field highly pathogenic PRRSV (HP-PRRSV) in MARC-145 cells showed that infection of overgrown MARC-145 cells obviously elevated virus production and cell apoptosis was triggered in these cells before virus inoculation. The investigation on propagation of field HP-PRRSV in apoptosis induced MARC-145 cells displayed that induction of apoptosis further increased the virus production and a vigorous viral RNA replication accompanied by fast virus release in these cells was detected in the initial 24h post infection. In addition, when field HP-PRRSV was serially passed in drug-treated MARC-145 cells, the progeny viruses kept a stable viral titer and infectivity to its native target cells in the tested generations. In summary, these findings demonstrated that apoptotic MARC-145 cells were more susceptible to field HP-PRRSV and propagation of the virus was promoted by effective replication and cell-to-cell transmission of the virus in these cells.

  15. NEW ATLAS9 AND MARCS MODEL ATMOSPHERE GRIDS FOR THE APACHE POINT OBSERVATORY GALACTIC EVOLUTION EXPERIMENT (APOGEE)

    SciTech Connect

    Meszaros, Sz.; Allende Prieto, C.; De Vicente, A.; Edvardsson, B.; Gustafsson, B.; Castelli, F.; Garcia Perez, A. E.; Majewski, S. R.; Plez, B.; Schiavon, R.; Shetrone, M.

    2012-10-01

    We present a new grid of model photospheres for the SDSS-III/APOGEE survey of stellar populations of the Galaxy, calculated using the ATLAS9 and MARCS codes. New opacity distribution functions were generated to calculate ATLAS9 model photospheres. MARCS models were calculated based on opacity sampling techniques. The metallicity ([M/H]) spans from -5 to 1.5 for ATLAS and -2.5 to 0.5 for MARCS models. There are three main differences with respect to previous ATLAS9 model grids: a new corrected H{sub 2}O line list, a wide range of carbon ([C/M]) and {alpha} element [{alpha}/M] variations, and solar reference abundances from Asplund et al. The added range of varying carbon and {alpha}-element abundances also extends the previously calculated MARCS model grids. Altogether, 1980 chemical compositions were used for the ATLAS9 grid and 175 for the MARCS grid. Over 808,000 ATLAS9 models were computed spanning temperatures from 3500 K to 30,000 K and log g from 0 to 5, where larger temperatures only have high gravities. The MARCS models span from 3500 K to 5500 K, and log g from 0 to 5. All model atmospheres are publicly available online.

  16. New ATLAS9 and MARCS Model Atmosphere Grids for the Apache Point Observatory Galactic Evolution Experiment (APOGEE)

    NASA Astrophysics Data System (ADS)

    Mészáros, Sz.; Allende Prieto, C.; Edvardsson, B.; Castelli, F.; García Pérez, A. E.; Gustafsson, B.; Majewski, S. R.; Plez, B.; Schiavon, R.; Shetrone, M.; de Vicente, A.

    2012-10-01

    We present a new grid of model photospheres for the SDSS-III/APOGEE survey of stellar populations of the Galaxy, calculated using the ATLAS9 and MARCS codes. New opacity distribution functions were generated to calculate ATLAS9 model photospheres. MARCS models were calculated based on opacity sampling techniques. The metallicity ([M/H]) spans from -5 to 1.5 for ATLAS and -2.5 to 0.5 for MARCS models. There are three main differences with respect to previous ATLAS9 model grids: a new corrected H2O line list, a wide range of carbon ([C/M]) and α element [α/M] variations, and solar reference abundances from Asplund et al. The added range of varying carbon and α-element abundances also extends the previously calculated MARCS model grids. Altogether, 1980 chemical compositions were used for the ATLAS9 grid and 175 for the MARCS grid. Over 808,000 ATLAS9 models were computed spanning temperatures from 3500 K to 30,000 K and log g from 0 to 5, where larger temperatures only have high gravities. The MARCS models span from 3500 K to 5500 K, and log g from 0 to 5. All model atmospheres are publicly available online.

  17. Outlining a selection procedure for Saccharomyces cerevisiae isolated from grape marc to improve fermentation process and distillate quality.

    PubMed

    Bovo, Barbara; Carlot, Milena; Fontana, Federico; Lombardi, Angiolella; Soligo, Stefano; Giacomini, Alessio; Corich, Viviana

    2015-04-01

    Nowadays grape marc represents one of the main by-product of winemaking. Many South Europe countries valorize this ligno-cellulosic waste through fermentation and distillation for industrial alcoholic beverage production. The storage of marcs is a crucial phase in the distillation process, due to the physicochemical transformations ascribed to microbial activity. Among the methods adopted by distillers to improve the quality of spirits, the use of selected yeasts has not been explored so far, therefore in this work we evaluated the selection criteria of Saccharomyces cerevisiae strains for grape marc fermentation. The proposed selection procedure included three steps: characterization of phenotypical traits, evaluation of selected strains on pasteurised grape marc at lab-scale (100 g) and pilot-scale fermentation (350 kg). This selection process was applied on 104 strains isolated from grape marcs of different origins and technological treatment. Among physiological traits, β-glucosidase activity level as quality trait seems to be only partially involved in increasing varietal flavour. More effective in describing yeast impact on distillate quality is the ratio higher alcohols/esters that indicates strain ability to increase positive flavours. Finally, evaluating grape marc as source of selected yeasts, industrial treatment rather than varietal origin seems to shape strain technological and quality traits. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

    NASA Astrophysics Data System (ADS)

    Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik; Helgaker, Trygve

    2017-08-01

    Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

  19. Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.

    PubMed

    Mustroph, Heinz

    2016-09-05

    The concept of a potential-energy surface (PES) is central to our understanding of spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in connection with the basic approximations is variously, and somewhat confusingly, represented with such phrases as "adiabatic", "Born-Oppenheimer", or "Born-Oppenheimer adiabatic" approximation. Concerning the closely relevant and important Franck-Condon principle (FCP), the IUPAC definition differentiates between a classical and quantum mechanical formulation. Consequently, in many publications we find terms such as "Franck-Condon (excited) state", or a vertical transition to the "Franck-Condon point" with the "Franck-Condon geometry" that relaxes to the excited-state equilibrium geometry. The Born-Oppenheimer approximation and the "classical" model of the Franck-Condon principle are typical examples of misused terms and lax interpretations of the original theories. In this essay, we revisit the original publications of pioneers of the PES concept and the FCP to help stimulate a lively discussion and clearer thinking around these important concepts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Does really Born Oppenheimer approximation break down in charge transfer processes? An exactly solvable model

    NASA Astrophysics Data System (ADS)

    Kuznetsov, Alexander M.; Medvedev, Igor G.

    2006-05-01

    Effects of deviation from the Born-Oppenheimer approximation (BOA) on the non-adiabatic transition probability for the transfer of a quantum particle in condensed media are studied within an exactly solvable model. The particle and the medium are modeled by a set of harmonic oscillators. The dynamic interaction of the particle with a single local mode is treated explicitly without the use of BOA. Two particular situations (symmetric and non-symmetric systems) are considered. It is shown that the difference between the exact solution and the true BOA is negligibly small at realistic parameters of the model. However, the exact results differ considerably from those of the crude Condon approximation (CCA) which is usually considered in the literature as a reference point for BOA (Marcus-Hush-Dogonadze formula). It is shown that the exact rate constant can be smaller (symmetric system) or larger (non-symmetric one) than that obtained in CCA. The non-Condon effects are also studied.

  1. Density functional theory: Non-Born-Oppenheimer Legendre transforms and Maxwell relations, equilibrium and stability conditions

    NASA Astrophysics Data System (ADS)

    Nalewajski, Roman F.; Capitani, Joseph F.

    1982-09-01

    The Legendre-transformed representations of the non-Born-Oppenheimer (NBO) density functional theory are analyzed and the corresponding Maxwell relations are derived. These relations exhibit various couplings between parameters of the NBO ground-state energy hypersurfaces: ɛ[{Ni, Zi, Mi}] and ɛφ[{Ni, Zi, Mi},φ], where Ni, Zi, and Mi denote, respectively, the number of particles i, their charge and mass, while φ stands for an external electric field. The criteria for intrinsic equilibrium and stability of molecular systems are formulated and discussed within both the BO and NBO approximations. The physical content of stability criteria is interpreted in terms of the Le Châtelier and the Le Châtelier-Braun principles. The classical nature of these criteria is revealed through the introduction of internal partial scalar pressures of the system components (groups of identical particles) within the local formulation of the theory. It is then shown that the criteria of equilibrium and stability in isolated molecular systems become the classical criteria of the ''mechanical''-electrostatic equilibrium and stability.

  2. Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections.

    PubMed

    Meek, Garrett A; Levine, Benjamin G

    2016-05-14

    We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

  3. On the Jeans Theorem and the "Tolman-Oppenheimer-Volkoff Equation" in R^2 Gravity

    NASA Astrophysics Data System (ADS)

    Jain, Rishabh; Sidharth, Burra G.; Corda, Christian

    2016-10-01

    Corda, Mosquera Cuesta, and Lorduy Gó;mez have shown that spherically symmetric stationary states can be used as a model for galaxies in the framework of the linearized gravity. Those states could represent a partial solution to the Dark Matter Problem. Here, we discuss an improvement of this work. In fact, as the star density is a functional of the invariants of the associated Vlasov equation, we show that any of these invariants is in its turn a functional of the local energy and the angular momentum. As a consequence, the star density depends only on these two integrals of the Vlasov system. This result is known as the "Jeans theorem." In addition, we find an analogy of the historical Tolman–Oppenheimer–Volkoff equation for the system considered in this paper. For the sake of completeness, in the final section of the paper, we consider two additional models which argue that Dark Matter could not be an essential element.

  4. Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

    PubMed

    Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

    2017-03-09

    In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab-initio description of matter-photon systems.

  5. Coherent states, quantum gravity, and the Born- Oppenheimer approximation. II. Compact Lie groups

    SciTech Connect

    Stottmeister, Alexander Thiemann, Thomas

    2016-07-15

    In this article, the second of three, we discuss and develop the basis of a Weyl quantisation for compact Lie groups aiming at loop quantum gravity-type models. This Weyl quantisation may serve as the main mathematical tool to implement the program of space adiabatic perturbation theory in such models. As we already argued in our first article, space adiabatic perturbation theory offers an ideal framework to overcome the obstacles that hinder the direct implementation of the conventional Born-Oppenheimer approach in the canonical formulation of loop quantum gravity. Additionally, we conjecture the existence of a new form of the Segal-Bargmann-Hall “coherent state” transform for compact Lie groups G, which we prove for G = U(1){sup n} and support by numerical evidence for G = SU(2). The reason for conjoining this conjecture with the main topic of this article originates in the observation that the coherent state transform can be used as a basic building block of a coherent state quantisation (Berezin quantisation) for compact Lie groups G. But, as Weyl and Berezin quantisation for ℝ{sup 2d} are intimately related by heat kernel evolution, it is natural to ask whether a similar connection exists for compact Lie groups as well. Moreover, since the formulation of space adiabatic perturbation theory requires a (deformation) quantisation as minimal input, we analyse the question to what extent the coherent state quantisation, defined by the Segal-Bargmann-Hall transform, can serve as basis of the former.

  6. Berry phase and Hannay’s angle in the Born–Oppenheimer hybrid systems

    SciTech Connect

    Liu, H.D.; Yi, X.X.; Fu, L.B.

    2013-12-15

    In this paper, we investigate the Berry phase and Hannay’s angle in the Born–Oppenheimer (BO) hybrid systems and obtain their algebraic expressions in terms of one form connection. The semiclassical relation of Berry phase and Hannay’s angle is discussed. We find that, besides the usual connection term, the Berry phase of quantum BO composite system also contains a novel term brought forth by the coupling induced effective gauge potential. This quantum modification can be viewed as an effective Aharonov–Bohm effect. Moreover, the similar phenomenon is founded in Hannay’s angle of classical BO composite system, which indicates that the Berry phase and Hannay’s angle possess the same relation as the usual one. An example is used to illustrate our theory. This scheme can be used to generate artificial gauge potentials for neutral atoms. Besides, the quantum–classical hybrid BO system is also studied to compare with the results in full quantum and full classical composite systems. -- Highlights: •We have derived the Berry phase and Hannay’s angle in BO hybrid systems. •The Berry phase contains a novel term brought by the effective gauge potential. •This mechanism can be used to generate artificial gauge potentials for neutral atoms. •The relation between Hannay’s angles and Berry phases is established.

  7. Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters.

    PubMed

    León-Pimentel, C I; Amaro-Estrada, J I; Saint-Martin, H; Ramírez-Solís, A

    2017-02-28

    In this work, a theoretical investigation was made to assess the coordination properties of Pb(ii) in [Pb(H2O)n](2+) clusters, with n = 4, 6, 8, 12, and 29, as well as to study proton transfer events, by means of Born-Oppenheimer molecular dynamics simulations at the B3LYP/aug-cc-pVDZ-pp/6-311G level of theory, that were calibrated in comparison with B3LYP/aug-cc-pVDZ-PP/aug-cc-pVDZ calculations. Hemidirected configurations were found in all cases; the radial distribution functions (RDFs) produced well defined first hydration shells (FHSs) for n = 4,6,8, and 12, that resulted in a coordination number CN = 4, whereas a clear-cut FHS was not found for n = 29 because the RDF did not have a vacant region after the first maximum; however, three water molecules remained directly interacting with the Pb ion for the whole simulation, while six others stayed at average distances shorter than 4 Å but dynamically getting closer and farther, thus producing a CN ranging from 6 to 9, depending on the criterion used to define the first hydration shell. In agreement with experimental data and previous calculations, proton transfer events were observed for n≤8 but not for n≥12. For an event to occur, a water molecule in the second hydration shell had to make a single hydrogen bond with a water molecule in the first hydration shell.

  8. Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

    NASA Astrophysics Data System (ADS)

    León-Pimentel, C. I.; Amaro-Estrada, J. I.; Saint-Martin, H.; Ramírez-Solís, A.

    2017-02-01

    In this work, a theoretical investigation was made to assess the coordination properties of Pb(ii) in [Pb(H2O)n]2+ clusters, with n = 4, 6, 8, 12, and 29, as well as to study proton transfer events, by means of Born-Oppenheimer molecular dynamics simulations at the B3LYP/aug-cc-pVDZ-pp/6-311G level of theory, that were calibrated in comparison with B3LYP/aug-cc-pVDZ-PP/aug-cc-pVDZ calculations. Hemidirected configurations were found in all cases; the radial distribution functions (RDFs) produced well defined first hydration shells (FHSs) for n = 4,6,8, and 12, that resulted in a coordination number CN = 4, whereas a clear-cut FHS was not found for n = 29 because the RDF did not have a vacant region after the first maximum; however, three water molecules remained directly interacting with the Pb ion for the whole simulation, while six others stayed at average distances shorter than 4 Å but dynamically getting closer and farther, thus producing a CN ranging from 6 to 9, depending on the criterion used to define the first hydration shell. In agreement with experimental data and previous calculations, proton transfer events were observed for n ≤8 but not for n ≥12 . For an event to occur, a water molecule in the second hydration shell had to make a single hydrogen bond with a water molecule in the first hydration shell.

  9. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

    PubMed

    Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

    2015-10-13

    We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules.

  10. Weak-field versus Born-Oppenheimer asymptotics in the theory of tunneling ionization of molecules

    NASA Astrophysics Data System (ADS)

    Tolstikhin, Oleg I.; Morishita, Toru

    2017-03-01

    The weak-field asymptotic theory (WFAT) and the Born-Oppenheimer approximation (BOA) provide two general approaches to the theory of tunneling ionization of molecules enabling one to treat the internuclear motion quantum mechanically on an equal footing with the electronic motion. The approaches are based on the asymptotic expansions in field strength and electron-to-nuclear mass ratio, respectively. The problem is that they yield quite different formulas for the ionization rate, which causes an ambiguity for applications in strong-field physics. A recent experimental observation of the isotope effect in tunneling ionization of hydrogen molecules [X. Wang et al., Phys. Rev. Lett. 117, 083003 (2016)], 10.1103/PhysRevLett.117.083003 motivates us to address this theoretical ambiguity. The WFAT and BOA have different but overlapping regions of applicability in the field strength—nuclear mass plane. We link the approaches analytically, in particular showing that the rate formulas in fact coincide in the overlap region where they both apply, and compare their predictions quantitatively.

  11. Coherent states, quantum gravity, and the Born- Oppenheimer approximation. II. Compact Lie groups

    NASA Astrophysics Data System (ADS)

    Stottmeister, Alexander; Thiemann, Thomas

    2016-07-01

    In this article, the second of three, we discuss and develop the basis of a Weyl quantisation for compact Lie groups aiming at loop quantum gravity-type models. This Weyl quantisation may serve as the main mathematical tool to implement the program of space adiabatic perturbation theory in such models. As we already argued in our first article, space adiabatic perturbation theory offers an ideal framework to overcome the obstacles that hinder the direct implementation of the conventional Born-Oppenheimer approach in the canonical formulation of loop quantum gravity. Additionally, we conjecture the existence of a new form of the Segal-Bargmann-Hall "coherent state" transform for compact Lie groups G, which we prove for G = U(1)n and support by numerical evidence for G = SU(2). The reason for conjoining this conjecture with the main topic of this article originates in the observation that the coherent state transform can be used as a basic building block of a coherent state quantisation (Berezin quantisation) for compact Lie groups G. But, as Weyl and Berezin quantisation for ℝ2d are intimately related by heat kernel evolution, it is natural to ask whether a similar connection exists for compact Lie groups as well. Moreover, since the formulation of space adiabatic perturbation theory requires a (deformation) quantisation as minimal input, we analyse the question to what extent the coherent state quantisation, defined by the Segal-Bargmann-Hall transform, can serve as basis of the former.

  12. The Born-Oppenheimer approach to the heavy q 2q¯ 2 system

    NASA Astrophysics Data System (ADS)

    Osamu, Morimatsu

    1989-12-01

    The Born-Oppenheimer approach is applied to the heavy q 2q¯ 2 system in the hamiltonian formulation of lattice QCD. This is done first in the adiabatic approximation and then in terms of coupled channels. The strong coupling expansion is employed in order to study explicitly the behavior of the q 2q¯ 2 system in the confining phase. In both cases the obtained equation can be interpreted as an effective Schrödinger equation for fermions. In the adiabatic approximation the equation is equivalent to a potential model without color and the obtained potential is a many-body potential of flip-flop type with short-range attraction. While in coupled channels the equation is similar to a potential model with color, however the overlap of two states, corresponding to two possible arrangements of fermions in qq¯ pairs, includes the additional contribution from the overlap of the gluon field in two states. The overlap and the transition potential of these two states damp off exponentially as the separation of two qq¯ pairs increases. In both cases these results imply short-range attraction between mesons. In coupled channels the interaction between mesons tends to vanish as the number of colors increases.

  13. Tolman-Oppenheimer-Volkoff equations in the presence of the Chaplygin gas: Stars and wormholelike solutions

    SciTech Connect

    Gorini, V.; Moschella, U.; Kamenshchik, A. Yu.; Pasquier, V.; Starobinsky, A. A.

    2008-09-15

    We study static solutions of the Tolman-Oppenheimer-Volkoff equations for spherically symmetric objects (stars) living in a space filled with the Chaplygin gas. Two cases are considered. In the normal case, all solutions (excluding the de Sitter one) realize a three-dimensional spheroidal geometry because the radial coordinate achieves a maximal value (the 'equator'). After crossing the equator, three scenarios are possible: a closed spheroid having a Schwarzschild-type singularity with infinite blueshift at the 'south pole', a regular spheroid, and a truncated spheroid having a scalar curvature singularity at a finite value of the radial coordinate. The second case arises when the modulus of the pressure exceeds the energy density (the phantom Chaplygin gas). There is no more equator and all solutions have the geometry of a truncated spheroid with the same type of singularity. We also consider static spherically symmetric configurations existing in a universe filled with only the phantom Chaplygin gas. In this case, two classes of solutions exist: truncated spheroids and solutions of the wormhole type with a throat. However, the latter are not asymptotically flat and possess curvature singularities at finite values of the radial coordinate. Thus, they may not be used as models of observable compact astrophysical objects.

  14. Payload specialists Marc Garneau and Paul Scully-Power in SMS

    NASA Image and Video Library

    1984-09-04

    41D-3138 (4 Sept 1984)--- Canada's backup payload specialist assists the two 41-G prime payload specialists during a training session in the Johnson Space Center's Shuttle mockup and integration laboratory. Robert Thirsk (without helmet) represents the National Research Council (NRC) and is backup to Marc Garneau (nearest camera), also of the NRC. Paul D. Scully-Power, seated in the other middeck seat for the launch phase, is a civilian oceanographer with the U.S. Navy. The 41-G flight aboard the Challenger is NASA's first to utilize a crew of more than six persons. This photograph was taken by Otis Imboden.

  15. Payload specialists Marc Garneau and Paul Scully-Power in SMS

    NASA Image and Video Library

    1984-09-04

    41D-3139 (2 Sept 1984) --- Two prime crew member payload specialist and a backup for NASA's 41-G Space Shuttle mission participate in launch phase simulations at the Johnson Space Center. Securing themselves in temporary stations in the middeck of a trainer are Marc Garneau, representing the Canadian National Research Council (NRC), and Paul D. Scully-Power (background), a U.S. Navy oceanographer. Robert Thirsk, also with the NRC, is a backup payload specialist. This photograph was taken by Otis Imboden.

  16. mARC Treatment of Hypopharynx Carcinoma with Flat and Flattening-Filter-Free Beam Energies – A Planning Study

    PubMed Central

    Bell, Katharina; Fleckenstein, Jochen; Nuesken, Frank; Licht, Norbert; Rübe, Christian; Dzierma, Yvonne

    2016-01-01

    Background The recently implemented mARC-rotation-technique is capable to deliver high dose rate bursts. For the case of hypopharynx cancer plans we evaluate whether the mARC can achieve an advantage in treatment time in comparison to IMRT. These plans consider two arcs with flat and flattening filter free (FFF) beam energies. Materials and Methods For 8 hypopharynx-cancer patients step-and-shoot-IMRT and mARC plans were created retrospectively using flat and FFF beam energy. The comparison of the plan scenarios considered measures of quality for PTV coverage and sparing of organs at risk. All plans were irradiated on an anthromorphic phantom equipped with thermoluminescent dosimeters to measure scattered dose and treatment times. Results A visual comparison of the dose distribution did not show a marked preference for either technique or energy. The statistical evaluation yielded significant differences in favor of the mARC technique and the FFF energy. Scattered dose could be decreased markedly by the use of the mARC technique. Treatment times could be reduced up to 3 minutes with the use of mARC in comparison to IMRT. The high dose rate energy results in another time advantage of about 1 minute. Conclusions All four plan scenarios yielded equally good quality plans. A combination of the mARC technique with FFF 7 MV high dose rate resulted in a decrease of treatment times from about 9 minutes to 5–6 minutes in comparison to 6 MV IMRT. PMID:27741272

  17. Marc Dax and the discovery of the lateralisation of language in the left cerebral hemisphere.

    PubMed

    Manning, L; Thomas-Antérion, C

    2011-12-01

    In 1836, Marc Dax presented a revolutionary conclusion based on both his clinical observations and reports from the literature: the localisation of language in the left hemisphere. Twenty-seven years later, his son, Gustave Dax, extended and enriched his work. Their involvement in 19th century neuropsychology is impressive and recognition should have been considerable. However, according to the vast majority of historians of neurology, neuropsychology and aphasiology, the priority in establishing the dominance of the left brain hemisphere for speech goes to Paul Broca in an undivided way. Is it possible that Marc Dax's and his son, Gustave Dax's works were entirely unknown? Were they known and utterly forgotten? Were they ignored? How did we get to know that they existed? The aim of the present paper is to try to answer those and other questions and to demonstrate that there is abundance of data pointing out that the priority of the discovery of left hemisphere dominance for speech ought to be, at least, shared by Dax and Broca.

  18. Plant tests for determining the suitability of grape marc composts as components of plant growth media.

    PubMed

    Paradelo, Remigio; Moldes, Ana Belén; González, Desiree; Barral, María Teresa

    2012-10-01

    Five grape marc composts prepared by different procedures (composting and vermicompost at several scales) were tested as potential components of plant growth media. The five composts had high organic matter content (>90%), low electric conductivity (<1 dS m(-1)) and a pH between 7 and 8. Different chemical and biochemical analyses performed indicated the higher stability of those composts submitted to a longer composting process or to a vermicomposting process (lower water soluble organic matter, respiration and dehydrogenase activity). In order to determine the suitability of the composts as substrate components, plant growth tests were performed by blending the composts with peat or commercial substrate at two compost rates (25% and 50%). The mixtures were sown with barley (Hordeum vulgare L.) and grown under controlled conditions in an incubation chamber. No prejudicial effects derived from the use of composted grape marc were observed, whatever the procedure of composting used. The results showed that four out of the five composts would be suitable for use in plant growth substrates elaboration, as they did not reduce productivity with respect to the control substrates.

  19. [Effects of two microbial agents on high temperature composting of passion fruit marc].

    PubMed

    Xu, Zhi; Tang, Li; Li, Shao-ming; Mao, Kun-ming; Zheng, Yi

    2007-06-01

    This paper studied the effects of microbial agents Faby (MF) and Rongfeng (MR) on the dynamic changes of temperature, C/N ratio, NH(4)+ -N and NO(3)- -N contents and compost quality in the composting process of passion fruit marc. The results showed that both MF and MR could accelerate the composting process. Compared with the control, these two agents extended the sustaining time of high temperature from 4 days to 11 and 12 days, promoted the decrease of C/N ratio, and the NO(3)- -N concentration increased by 58.0% and 64.2%, respectively. After the amendment of MF or MR, the total N, P and K contents, total porosity and water-holding porosity in the compost increased significantly, while the bulk density decreased. No significant difference was observed in the effects of MR and MF on the high temperature composting process of passionflower fruit marc, but MF was more beneficial to the improvement of compost quality.

  20. F-MARC: promoting the prevention and management of sudden cardiac arrest in football

    PubMed Central

    Kramer, Efraim Benjamin; Dvorak, J; Schmied, C; Meyer, T

    2015-01-01

    Sudden cardiac death is the most common cause of unnatural death in football. To prevent and urgently manage sudden cardiac arrest on the football field-of-play, F-MARC (FIFA Medical and Research Centre) has been fully committed to a programme of research, education, standardisation and practical implementation. This strategy has detected football players at medical risk during mandatory precompetition medical assessments. Additionally, FIFA has (1) sponsored internationally accepted guidelines for the interpretation of an athlete's ECG, (2) developed field-of-play-specific protocols for the recognition, response, resuscitation and removal of a football player having sudden cardiac arrest and (3) introduced and distributed the FIFA medical emergency bag which has already resulted in the successful resuscitation of a football player who had a sudden cardiac arrest on the field-of-play. Recently FIFA, in association with the Institute of Sports and Preventive Medicine in Saarbrücken, Germany, established a worldwide Sudden Death Registry with a view to documenting fatal events on the football field-of-play. These activities by F-MARC are testimony to FIFA's continued commitment to minimising sudden cardiac arrest while playing football. PMID:25878076

  1. How Effective are F-MARC Injury Prevention Programs for Soccer Players? A Systematic Review and Meta-Analysis.

    PubMed

    Al Attar, Wesam Saleh A; Soomro, Najeebullah; Pappas, Evangelos; Sinclair, Peter J; Sanders, Ross H

    2016-02-01

    The FIFA Medical and Research Centre (F-MARC) has designed a comprehensive warm-up program targeting muscular strength, body kinaesthetic awareness, and neuromuscular control during static and dynamic movements to decrease injury risk for soccer players. Prior studies have investigated the effectiveness of the F-MARC programs, but have not consistently reported a statistically significant reduction in injury and reduction in time loss due to injury from utilizing the program. The purpose of this study was to conduct a systematic review and meta-analysis of randomized controlled trials and interventional studies that evaluated the efficacy of the F-MARC injury prevention programs in soccer. Two independent researchers searched the relevant article databases. The keyword domains used during the search were 'F-MARC', 'FIFA 11+', 'the 11+', 'injury prevention programs', 'soccer', and variations of these keywords. The initial search resulted in 4299 articles which were filtered to nine articles that met the inclusion criteria. Main inclusion criteria were randomized controlled trials or interventional studies, use of F-MARC injury prevention programs, and the primary outcome measuring overall and lower extremity injuries. Extracted data were entered and analyzed using Comprehensive Meta-Analysis software, version 2 (CMA.V2). The pooled results based on total injuries per 1000 h of exposure showed that F-MARC injury prevention programs had a statistically significant reduction in the overall injury risk ratio of 0.771 (95% CI 0.647-0.918, p = 0.003) and the lower extremity injury risk ratio of 0.762 (95% CI 0.621-0.935, p = 0.009). Moreover, FIFA '11+' had a statistically significant reduction in the overall injury risk ratio to 0.654 (95% CI 0.537-0.798, p < 0.001) and the lower extremity injury risk ratio of 0.612 (95% CI 0.475-0.788, p < 0.001). However, FIFA '11' did not reach significance for the lower extremity and overall injury reduction. It can be suggested that

  2. Acidification of grape marc for alcoholic beverage production: effects on indigenous microflora and aroma profile after distillation.

    PubMed

    Bovo, Barbara; Nardi, Tiziana; Fontana, Federico; Carlot, Milena; Giacomini, Alessio; Corich, Viviana

    2012-01-16

    Grappa is an Italian alcoholic beverage obtained from distillation of grape marc, the raw material derived from separation of must during the winemaking process. Marc is stored for a period lasting from few days to several weeks, when fermentation of residual sugars occurs mainly by yeast activity. Many distilleries have adopted different solutions to manage this critical phase in order to avoid spoilage microorganisms: marc acidification is the most widely diffused. In this work, Prosecco grape pomace was acidified with sulphuric acid (to pH 2.9) and stored, whereas non-acidified grape marc was used as control (pH 3.9). Samples for microbiological analysis were collected at the beginning of the storage period, after 15 and 43days. At the beginning of the ensilage (time T0) the indigenous microflora was represented both by yeasts and bacteria at a concentration of about 10(6)cfu/g. During the first 15days, when the fermentation generally takes place, yeast population grew considerably (up to 10(7)cfu/g) in acidified grape marc, where bacterial population was maintained at low levels. Moreover, yeast populations recovered at the three sampling times in both treated and untreated marc were genetically characterised. This analysis showed that the species succession lead to non-Saccharomyces species dominance (in particular Issatchenkia and Pichia genera) in both conditions although acidified marc showed a lower percentage of Saccharomyces at any sampling time analysed, this meaning that non-Saccharomyces species were favoured in this environment. Gas chromatographic analysis showed a remarkable change in the aromatic profile of distilled grape marcs at the end of the storage, thus evidencing that concentration of monitored volatile compounds usually produced by microflora was generally lowered by the acidification treatment. This work demonstrates for the first time the strong effect of a persistent acidification treatment both on the microbiota of grape pomace and on

  3. Chemical physics without the Born-Oppenheimer approximation: The molecular coupled-cluster method

    NASA Astrophysics Data System (ADS)

    Monkhorst, Hendrik J.

    1987-08-01

    The Born-Oppenheimer (BO) and Born-Huang (BH) treatments of molecular eigenstates are reexamined. It is argued that in application of the BO approximation to nonrigid molecules and chemical dynamics involving single potential-energy surfaces (PES's), errors on the order of tens of percents can easily occur in many computed properties. Introduction of a BH expansion (in BO states) will always lead to poor convergence when the BO approximation fails; its diagonal (or adiabatic) approximation will not change this situation. The main problem in the above applications is the absence of well-developed, well-separated minima in the PES (or no minima at all). Inspired by a non-BO view of a molecule by Essén [Int. J. Quantum Chem. 12, 721 (1977)], a molecular coupled-cluster (MCC) method is formulated. An Essén molecule consists of neutral subunits (``atoms''), weakly interacting (``bonds'') in some spatial arrangement (``structure''). The quasiseparation in collective and individual motions within the molecule comes about by virtue of the virial theorem, not the smallness of the electron-to-nuclear mass ratio. The MCC method not only should converge well in the cluster sizes, but it also is capable of describing electronic shell and molecular geometric structures. It can be viewed as the workable formalism for Essén's physical picture of a molecule. The time-independent and time-dependent versions are described. The latter one is useful for scattering, chemical dynamics, laser chemistry, half-collisions, and any other phenomena that can be described as the time evolution of many-particle wave packets. Close relationship to time-dependent Hartree-Fock theory exists. A few implementational aspects are discussed, such as symmetry, conservation laws, approximations, numerical techniques, as well as a possible relation with a non-BO PES. Appendixes contain mathematical details.

  4. Tolman-Oppenheimer-Volkoff equations in nonlocal f(R) gravity

    NASA Astrophysics Data System (ADS)

    Momeni, Davood; Gholizade, H.; Raza, Muhammad; Myrzakulov, Ratbay

    2015-06-01

    Nonlocal f(R) gravity was proposed as a powerful alternative to general relativity (GR). This theory has potentially adverse implications for infrared (IR) regime as well as ultraviolet (UV) early epochs. However, there are a lot of powerful features, making it really user-friendly. A scalar-tensor frame comprising two auxiliary scalar fields is used to reduce complex action. However, this is not the case for the modification complex which plays a distinct role in modified theories for gravity. In this work, we study the dynamics of a static, spherically symmetric object. The interior region of space-time had rapidly filled the perfect fluid. However, it is possible to derive a physically based model which relates interior metric to nonlocal f(R). The Tolman-Oppenheimer-Volkoff (TOV) equations would be a set of first-order differential equations from which we can deduce all mathematical (physical) truths and derive all dynamical objects. This set of dynamical equations govern pressure p, density ρ, mass m and auxiliary fields {ψ, ξ}. The full conditional solutions are evaluated and inverted numerically to obtain exact forms of the compact stars Her X-1, SAX J 1808.4-3658 and 4U 1820-30 for nonlocal Starobinsky model of f(◻-1 R) = ◻-1 R+α(◻-1 R)2. The program solves the differential equations numerically using adaptive Gaussian quadrature. An ascription of correctness is supposed to be an empirical equation of state (P)/(Pc) = a (1- e-bρ/ρc) for star which is informative in so far as it excludes an alternative nonlocal approach to compact star formation. This model is most suited for astrophysical observation.

  5. Marked differences between MARC-145 cells and swine alveolar macrophages in IFN beta-induced activation of antiviral state against PRRSV

    USDA-ARS?s Scientific Manuscript database

    The replication kinetics of field isolates and a vaccine virus of porcine reproductive and respiratory syndrome virus (PRRSV) were evaluated in MARC-145 cells and porcine alveolar macrophages (PAM). In MARC-145 cells, the eclipse period of the vaccine virus was about 10 hours and was shorter than t...

  6. Beyond the Born-Oppenheimer approximation: High-resolution overtone spectroscopy of H2D+ and D2H+

    NASA Astrophysics Data System (ADS)

    Fárník, Michal; Davis, Scott; Kostin, Maxim A.; Polyansky, Oleg L.; Tennyson, Jonathan; Nesbitt, David J.

    2002-04-01

    Transitions to overtone 2ν2 and 2ν3, and combination ν2+ν3 vibrations in jet-cooled H2D+ and D2H+ molecular ions have been measured for the first time by high-resolution IR spectroscopy. The source of these ions is a pulsed slit jet supersonic discharge, which allows for efficient generation, rotational cooling, and high frequency (100 KHz) concentration modulation for detection via sensitive lock-in detection methods. Isotopic substitution and high-resolution overtone spectroscopy in this fundamental molecular ion permit a systematic, first principles investigation of Born-Oppenheimer "breakdown" effects due to large amplitude vibrational motion as well as provide rigorous tests of approximate theoretical methods beyond the Born-Oppenheimer level. The observed overtone transitions are in remarkably good agreement (<0.1 cm-1) with non-Born-Oppenheimer ab initio theoretical predictions, with small but systematic deviations for 2ν2, ν2+ν3, and 2ν3 excited states indicating directions for further improvement in such treatments. Spectroscopic assignment and analysis of the isotopomeric transitions reveals strong Coriolis mixing between near resonant 2ν3 and ν2+ν3 vibrations in D2H+. Population-independent line intensity ratios for transitions from common lower states indicate excellent overall agreement with theoretical predictions for D2H+, but with statistically significant discrepancies noted for H2D+. Finally, H2D+ versus D2H+ isotopomer populations are analyzed as a function of D2/H2 mixing ratio and can be well described by steady state kinetics in the slit discharge expansion.

  7. A formulation and numerical approach to molecular systems by the Green function method without the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Shigeta, Yasuteru; Nagao, Hidemi; Nishikawa, Kiyoshi; Yamaguchi, Kizashi

    1999-10-01

    We have proposed a new numerical scheme for the non-Born-Oppenheimer density functional calculation based upon the Green function techniques within the GW approximation for evaluating molecular properties in the full quantum mechanical treatment. We numerically calculate the physical properties of the individual motion in a hydrogen molecule and a muon molecule by means of this method and discuss the isotope effect on the properties in relation to correlation effects. It is concluded that the GW approximation is work well not only for calculation of the electronic state but also for that of nuclear state.

  8. Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory

    NASA Astrophysics Data System (ADS)

    Hirakawa, Teruo; Suzuki, Teppei; Bowler, David R.; Miyazaki, Tsuyoshi

    2017-10-01

    We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé–Hoover chain thermostat with the extended Lagrangian Born–Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme. The results show that the conserved quantity remains stable with no systematic drift even in the presence of the thermostat.

  9. Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2017-06-01

    In our previous work S. Bubin et al., Chem. Phys. Lett. 647, 122 (2016), 10.1016/j.cplett.2016.01.056, it was established that complex explicitly correlated one-center all-particle Gaussian functions (CECGs) provide effective basis functions for very accurate nonrelativistic molecular non-Born-Oppenheimer calculations. In this work, we advance the molecular CECGs approach further by deriving and implementing algorithms for calculating the leading relativistic corrections within this approach. The algorithms are tested in the calculations of the corrections for all 23 bound pure vibrational states of the HD+ ion.

  10. SeaMARC 2 side-scan images of submarine volcanoes: Potential analogues for Venus

    NASA Technical Reports Server (NTRS)

    Fryer, P.; Hussong, D.; Mouginis-Mark, P. J.

    1984-01-01

    The Earth's surface beneath the oceans may be very similar, in terms of ambient pressures, to the surface of Venus. For that reason it is particularly important for geologists studying the surface of Venus to understand the processes which form features on the floors of the oceans. With the SeaMARC 2 seafloor mapping system, it is possible to view a swath of seafloor that is 10 km wide (about 6.2 mi). Side scan images of the Mariana region show that volcanoes of the island arc are more complicated than previously realized and that features of the fore-arc region, which resemble volcanoes morphologically, may result from processes other than volcanism. By comparing data obtained from the ocean floor with radar images of Venus, the geological evolution of that planet may be more fully understood.

  11. SeaMARC 2 side-scan images of submarine volcanoes: Potential analogues for Venus

    NASA Technical Reports Server (NTRS)

    Fryer, P.; Hussong, D.; Mouginis-Mark, P. J.

    1984-01-01

    The Earth's surface beneath the oceans may be very similar, in terms of ambient pressures, to the surface of Venus. For that reason it is particularly important for geologists studying the surface of Venus to understand the processes which form features on the floors of the oceans. With the SeaMARC 2 seafloor mapping system, it is possible to view a swath of seafloor that is 10 km wide (about 6.2 mi). Side scan images of the Mariana region show that volcanoes of the island arc are more complicated than previously realized and that features of the fore-arc region, which resemble volcanoes morphologically, may result from processes other than volcanism. By comparing data obtained from the ocean floor with radar images of Venus, the geological evolution of that planet may be more fully understood.

  12. Prediction of fracture in the shearing process using DEFORM and MARC software

    NASA Astrophysics Data System (ADS)

    Poláková, I.; Urbánek, M.; Kubina, T.; Džugan, J.

    2017-02-01

    The aim of this study is the evaluation of the parameters for the material model description in simulation of plasticity and fracture in shearing processes. The experimental measurements and the simulations are performed at room temperature for TWIP steel and 38MnVS6. The behaviour of materials is described using MARC/MENTAT and DEFORM software based on the finite element method. The material model is made up on the basis of tension test. The fracture criteria are based on the experimental failure during tension and torsion tests. The fracture models Normalized Cockcroft-Latham (NCL) and Oyane are used for subsequent simulation of shearing. The description of shearing comprises not only the initiation of a fracture but also the growth of the fracture until the material parts are separated. This issue is solved by means of two numerical methods, the softening and the element deletion.

  13. Effect of experimental parameters in the pressurized solvent extraction of polyphenolic compounds from white grape marc.

    PubMed

    Álvarez-Casas, Marta; García-Jares, Carmen; Llompart, María; Lores, Marta

    2014-08-15

    A method based on pressurized solvent extraction (PSE) to determine main polyphenolic compounds in the grape marc obtained as a byproduct of the white winemaking process has been developed. As response variables in the optimisation process include main individual polyphenols, as well as spectrophotometric indexes. The optimised PSE procedure implies the use of 1 g of sample, without preliminary clean-up step, sea sand as dispersant, temperature of 105 °C, methanol (63%) in water as solvent, and 5 min of extraction time (2 static cycles). The performance of the proposed method has been assessed in terms of recovery (91-105%), linearity (R(2)>0.995) and precision. The applicability of the method was demonstrated by the analysis of bagasse samples collected from 12 wineries located in Galicia (NW Spain). Data of the in vitro antioxidant activities of the PSE extracts are also discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Improved retention of imidacloprid (Confidor) in soils by adding vermicompost from spent grape marc.

    PubMed

    Fernández-Bayo, Jesús D; Nogales, Rogelio; Romero, Esperanza

    2007-05-25

    Batch sorption experiments of the insecticide imidacloprid by ten widely different Spanish soils were carried out. The sorption was studied for the active ingredient and its registered formulation Confidor. The temperature effect was studied at 15 degrees C and 25 degrees C. The addition of a vermicompost from spent grape marc (natural and ground), containing 344 g kg(-1) organic carbon, on the sorption of imidacloprid by two selected soils, a sandy loam and a silty clay loam, having organic carbon content of 3.6 g kg(-1) and 9.3 g kg(-1), respectively, was evaluated. Prior to the addition of this vermicompost, desorption isotherms with both selected soils, were also performed. The apparent hysteresis index (AHI) parameter was used to quantify sorption-desorption hysteresis. Sorption coefficients, K(d) and K(f), for the active ingredient and Confidor(R) in the different soils were similar. Sorption decreased with increasing temperature, this fact has special interest in greenhouse systems. A significant correlation (R(2)=0.965; P<0.01) between K(f) values and the organic carbon (OC) content was found, but some soils showed higher sorption coefficients than that expected from their OC values. The normalized sorption coefficients with the soil organic carbon content (K(oc)) were dispersed and low, implying that other characteristics of soils could contribute to the retention capacity as well. The spent grape marc vermicompost was an effective sorbent of this insecticide (K(f)=149). The sorption of imidacloprid increased significantly in soils amended with this vermicompost. The most pronounced effect was found in the sandy loam soil with low OC content, where the addition of 5% and 10% of vermicompost increased K(f) values by 8- and 15-fold, respectively. Soil desorption of imidacloprid was slower for the soil with the higher OC and clay content.

  15. Towards a rigged born-oppenheimer electronic theory of chemical processes

    NASA Astrophysics Data System (ADS)

    Tapia, O.

    A direct relationship between chemical species and electronic quantum state is obtained with a rigged Born-Oppenheimer (R-BO) approach. The problems with the standard separation in the BO scheme are bypassed with the definition of an auxiliary electrodynamic model system, i.e. an electronic system interacting with a classical set of fixed external Coulomb sources. The electronic stationary states derive from electronic Schrödinger equations wherefrom numerical solutions are obtained. These wave functions do not parametrically depend upon arbitrary nuclear configurations. However, they determine trapping potentials in nuclear configuration space. We show that, for any value of the nuclear configuration coordinates, electronic wave functions for different attractors must be orthogonal if they are to diagonalize the molecular Hamiltonian. The nuclear stationary states are obtained from the nuclear Schrödinger equation including the kinetic energy and trapping potential. The products of electronic and nuclear wave functions are shown to render diagonal the exact total molecular Hamiltonian. The procedure permits the assignment of an electronic state to a given chemical species. This latter is labeled by the stationary geometry of the model external sources of Coulomb potential. Inertial reference frames can be introduced in a very simple manner. For chemical reactions in the gas phase, the R-BO approach naturally leads to a state-to-state description in a quantum scattering theory context. The chemical change corresponds to a change of electronic state induced by an external field (electromagnetic or/and ultrasound). The transition amplitudes permit the introduction of electronic parity rules that impose strict selection rules. Franck-Condon nuclear overlap integrals factor out the transition moment integrals; they are used to discuss mechanistic issues. For reactant and product channels having equal parity, the theory enforces the mediation of an electronic state

  16. Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.

    PubMed

    McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S; Reimers, Jeffrey R

    2015-10-14

    Entanglement is sometimes regarded as the quintessential measure of the quantum nature of a system and its significance for the understanding of coupled electronic and vibrational motions in molecules has been conjectured. Previously, we considered the entanglement developed in a spatially localized diabatic basis representation of the electronic states, considering design rules for qubits in a low-temperature chemical quantum computer. We extend this to consider the entanglement developed during high-energy processes. We also consider the entanglement developed using adiabatic electronic basis, providing a novel way for interpreting effects of the breakdown of the Born-Oppenheimer (BO) approximation. We consider: (i) BO entanglement in the ground-state wavefunction relevant to equilibrium thermodynamics, (ii) BO entanglement associated with low-energy wavefunctions relevant to infrared and tunneling spectroscopies, (iii) BO entanglement in high-energy eigenfunctions relevant to chemical reaction processes, and (iv) BO entanglement developed during reactive wavepacket dynamics. A two-state single-mode diabatic model descriptive of a wide range of chemical phenomena is used for this purpose. The entanglement developed by BO breakdown correlates simply with the diameter of the cusp introduced by the BO approximation, and a hierarchy appears between the various BO-breakdown correction terms, with the first-derivative correction being more important than the second-derivative correction which is more important than the diagonal correction. This simplicity is in contrast to the complexity of BO-breakdown effects on thermodynamic, spectroscopic, and kinetic properties. Further, processes poorly treated at the BO level that appear adequately treated using the Born-Huang adiabatic approximation are found to have properties that can only be described using a non-adiabatic description. For the entanglement developed between diabatic electronic states and the nuclear motion

  17. Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses

    SciTech Connect

    Lopez, Xabier; Ugalde, Jesus M.; Echevarria, Lorenzo; Ludena, Eduardo V.

    2006-10-15

    A Hookean model of a three-body problem for particles with arbitrary masses and charges where two of them interact with each other through a Coulomb potential and with the third through a harmonic potential is presented. It is shown that a condition relating the masses to the harmonic coupling constants must be satisfied in order to render this problem separable. A general exact analytic solution written in terms of the relative interparticle coordinates is given as well as general expressions for the total and binding energies of this three-body system. We apply these results to examine electronic, muonic, antiprotonic, and pionic families of non-Born-Oppenheimer Hookean systems. The first contains the atoms or atomic ions: Ps{sup -}(e{sup +}e{sup -}e{sup -}), H{sup -}(p{sup +}e{sup -}e{sup -}), D{sup -}(d{sup +}e{sup -}e{sup -}), T{sup -}(p{sup +}e{sup -}e{sup -}), {sup 4}He(he{sup +2}e{sup -}e{sup -}), and the following molecular ions: Ps{sub 2}{sup +}(e{sup -}e{sup +}e{sup +}), H{sub 2}{sup +}(e{sup -}p{sup +}p{sup +}), HD{sup +}(e{sup -}d{sup +}p{sup +}), HT{sup +}(e{sup -}t{sup +}p{sup +}), DT{sup +}(e{sup -}d{sup +}t{sup +}), D{sub 2}{sup +}(e{sup -}d{sup +}d{sup +}), T{sub 2}{sup +}(e{sup -}t{sup +}t{sup +}). The muonic and antiprotonic families are similar to the electronic ones except that the species are formed replacing e{sup -} by {mu}{sup -} or p{sup -}. The pionic family comprises exotic atoms containing at least one pion. We also apply these results to two-electron three-dimensional spherical quantum dots and for these systems we examine the effect of electronic correlation, particularly on the singlet-triplet transitions and on the collective motion of the electrons and center of mass leading to ''floppy''dynamics.

  18. The Mass of the Oppenheimer-Snyder Hole: Only Finite Mass Quasi-Black Holes

    NASA Astrophysics Data System (ADS)

    Mitra, Abhas; Singh, K. K.

    2013-07-01

    Oppenheimer and Snyder (OS) in their paper apparently showed the formation of an event horizon [see Eq. (37) in Phys. Rev.56 (1939) 455] for a collapsing homogeneous dust ball of mass M as the circumference radius of the outermost surface, rb → r0 = 2GM/c2 in a proper time $τ 0 ∝ r0-1/2 in the limit of large Schwarzschild time t → ∞. But Eq. (37) was approximated from Eq. (36) whose essential character is (t\\sim r_0 \\ln{\\sqrt y+1\\over \\sqrt y-1}$) where, at the boundary of the star y = rb/r0 = rbc2/2GM. And since the argument of a logarithmic function cannot be negative, one must have y ≥ 1 or 2GM/rbc2 ≤ 1. This shows that, at least, in this case (i) trapped surfaces are not formed, (ii) if the collapse indeed proceeds upto r = 0, we must have M = 0, and (iii) proper time taken for collapse τ → ∞. Thus, the gravitational mass of OS-black holes (OS-BHs), is unique and equal to zero. In fact, by invoking Birkhoff's theorem, it has been found that the OS collapse is only a fictitious mathematical artifact because it corresponds to a matter density ρ = 0 [Mitra, Astrophys. Space Sci.332 (2011) 43, arXiv:1101.0601]. Further, this is also in agreement with the proof that Schwarzschild BHs have the unique gravitational mass M = 0 [Mitra, J. Math. Phys.50 (2009), arXiv:0904.4754], and they represent asymptotic final state of physical collapse for which entire mass-energy is radiated out [Mitra and Glendenning, Mon. Not. R. Astron. Soc. Lett.404 (2010) L50, arXiv:1003.3518]. Finally this is in agreement with the conclusion that "the discussion of physical behavior of black holes, classical or quantum, is only of academic interest — we wonder whether nature allows gravitational collapse to continue inside the EH at all" [Narlikar and Padmanabhan, Found. Phys.18 (1989) 659, doi:10.1007/BF00734568].

  19. Effects of dietary supplementation of red ginseng marc and α-tocopherol on the growth performance and meat quality of broiler chicken.

    PubMed

    Kim, Young-Jik; Lee, Gee-Dong; Choi, In-Hag

    2014-07-01

    This study aimed to determine the effect of supplementation of broiler diets with red ginseng marc and α-tocopherol on the growth performance and meat quality during a 35-day feeding period. A total of 225 Hubbard male broiler chicks were fed diets supplemented with 0%, 1%, 2% and 3% red ginseng marc, or 2% red ginseng marc + 200 IU α-tocopherol kg(-1) and randomly allocated to five dietary groups (15 floor pens), so that each group had three replicates and 15 broilers per pen (0.09 m(2) per bird). There were no differences among the treated groups with regard to growth performance and proximate composition, except for mortality and crude fat in broilers. Serum cholesterol levels were lower in the chickens receiving diets supplemented with red ginseng marc and α-tocopherol than those in the control. With the exception of water-holding capacity or shear force values, increasing levels of red ginseng marc and a combination of red ginseng marc and α-tocopherol affected chicken thigh meat quality by decreasing the pH and thiobarbituric acid reactive substance and increasing the total phenol and DPPH-radical scavenging compared with those in the control. Broiler diets with increasing levels of red ginseng marc and the combination of red ginseng marc and α-tocopherol did not affect the color of thigh muscle, but the treatment significantly increased a* values. Supplementation of poultry diets with 3% red ginseng marc markedly reduced mortality and serum cholesterol levels and remarkably improved meat quality in broilers. © 2013 Society of Chemical Industry.

  20. Kinetic modeling of ultrasound-assisted extraction of phenolic compounds from grape marc: influence of acoustic energy density and temperature.

    PubMed

    Tao, Yang; Zhang, Zhihang; Sun, Da-Wen

    2014-07-01

    The effects of acoustic energy density (6.8-47.4 W/L) and temperature (20-50 °C) on the extraction yields of total phenolics and tartaric esters during ultrasound-assisted extraction from grape marc were investigated in this study. The ultrasound treatment was performed in a 25-kHz ultrasound bath system and the 50% aqueous ethanol was used as the solvent. The initial extraction rate and final extraction yield increased with the increase of acoustic energy density and temperature. The two site kinetic model was used to simulate the kinetics of extraction process and the diffusion model based on the Fick's second law was employed to determine the effective diffusion coefficient of phenolics in grape marc. Both models gave satisfactory quality of data fit. The diffusion process was divided into one fast stage and one slow stage and the diffusion coefficients in both stages were calculated. Within the current experimental range, the diffusion coefficients of total phenolics and tartaric esters for both diffusion stages increased with acoustic energy density. Meanwhile, the rise of temperature also resulted in the increase of diffusion coefficients of phenolics except the diffusion coefficient of total phenolics in the fast stage, the value of which being the highest at 40 °C. Moreover, an empirical equation was suggested to correlate the effective diffusion coefficient of phenolics in grape marc with acoustic energy density and temperature. In addition, the performance comparison of ultrasound-assisted extraction and convention methods demonstrates that ultrasound is an effective and promising technology to extract bioactive substances from grape marc. Copyright © 2014 Elsevier B.V. All rights reserved.

  1. Non-Born-Oppenheimer calculations of the rovibrational spectrum of H2 excited to the second rotational level

    NASA Astrophysics Data System (ADS)

    Jones, Keith; Formanek, Martin; Adamowicz, Ludwik

    2017-02-01

    Quantum mechanical, non-relativistic, non-Born-Oppenheimer (non-BO) calculations are performed for the rovibrational spectrum of H2 excited to the second rotational level. The non-BO wave functions of the considered states are expanded in terms of all-particle explicitly correlated Gaussian functions. The dissociation energies and rovibrational transition energies are calculated and compared with experimental values and values obtained in calculations performed by others. The average interparticle distances are calculated and compared with the corresponding values for HD. They show that H2 is a more "diffuse molecule". The nuclear-nuclear correlation functions are calculated and plotted to visualize the "non-BO molecular structure" of H2.

  2. Born Oppenheimer Molecular Dynamics calculation of the νO-H IR spectra for acetic acid cyclic dimers

    NASA Astrophysics Data System (ADS)

    El Amine Benmalti, Mohamed; Krallafa, Abdelghani; Gaigeot, Marie-Pierre

    2015-01-01

    Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two vO-H modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.].

  3. Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections

    SciTech Connect

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2011-04-15

    All 18 bound pure vibrational levels of the HD molecule have been calculated within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states have been corrected for the relativistic effects of the order of {alpha}{sup 2} (where {alpha} is the fine structure constant), calculated using the perturbation theory with the nonrelativistic non-BO wave functions being the zero-order approximation. The calculations were performed by expanding the non-BO wave functions in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and by performing extensive optimization of the Gaussian nonlinear parameters. Up to 10 000 basis functions were used for each state.

  4. The nuclear displacement operator and formulation of the Born couplings of molecular Born-Oppenheimer wave functions

    NASA Astrophysics Data System (ADS)

    Zhang, Yongfeng; Porter, Richard N.

    1988-04-01

    The nuclear displacement operator (NDO) for Born-Oppenheimer electronic wave functions (BOEWF) is introduced and some recurrence formulas are obtained. The formulas for Born couplings and higher derivatives of BOEWF with respect to nuclear coordinates are derived from very general considerations and relations among these quantities are given. The series form, exponential, and integral forms of the NDO are exhibited. Particularly, it is proven that for the two-state systems the NDO has a very simple form by which it is convenient to study two-state dynamical processes. It is shown that the NDO satisfies a differential equation which is analogous to that for the time-evolution operator in the presence of a time-dependent perturbation. The physical meanings of these two operators are compared. It is demonstrated that the NDO is uniquely determined by the vector Born coupling matrix, and that the nuclear motion may be analyzed in terms of a local non-Abelian gauge transformation.

  5. Proteomic alteration of Marc-145 cells and PAMs after infection by porcine reproductive and respiratory syndrome virus.

    PubMed

    Ding, Zhuang; Li, Zhi-jie; Zhang, Xiao-dong; Li, Ya-gang; Liu, Chang-jun; Zhang, Yan-Ping; Li, Yang

    2012-01-15

    Viral infections usually result in alterations in the host cell proteome, which determine the fate of infected cells and the progress of pathogenesis. To uncover cellular protein responses in porcine reproductive and respiratory syndrome virus (PRRSV), infected pulmonary alveolar macrophages (PAMs) and Marc-145 cells were subjected to proteomic analysis involving two-dimensional electrophoresis (2-DE) followed by MALDI-TOF-MS/MS identification. Altered expression of 44 protein spots in infected cells was identified in 2D gels, of which the 29 characterised by MALDI-TOF-MS/MS included 17 up-regulated and 12 down-regulated proteins. Some of these proteins were further confirmed at the mRNA level using real-time RT-PCR. Moreover, Western blot analysis confirmed the up-regulation of HSP27, vimentin and the down-regulation of galectin-1. Our study is the first attempt to analyze the cellular protein profile of PRRSV-infected Marc-145 cells using proteomics to provide valuable information about the effects of PRRSV-induced alterations on Marc-145 cell function. Further study of the affected proteins may facilitate our understanding of the mechanisms of PRRSV infection and pathogenesis.

  6. Survey of the Variation in Grape Marc Condensed Tannin Composition and Concentration and Analysis of Key Compositional Factors.

    PubMed

    Hixson, Josh L; Jacobs, Joe L; Wilkes, Eric N; Smith, Paul A

    2016-09-28

    Grape marc contains a number of compounds with potential antimethanogenic activity in ruminants, including condensed tannins (CTs). Using direct phloroglucinolysis, a survey of CT chemistry across 66 grape marc samples showed diversity in concentration (6.9 to 138.8 g/kg of dry matter). Concentration was found to be independent of CT composition, although all compositional variables were significantly correlated (P < 0.0001). Twenty samples diverse in CT were selected from a cluster analysis and analyzed for compounds relevant to ruminant digestion and methanogenesis, including metabolizable energy (6.6-12.0 MJ/kg DM), crude protein (3.2-14.4% DM), neutral detergent fiber (18.4-61.4% DM), and ethanol soluble carbohydrates (2.0-40.6% DM). Fatty acid concentrations varied throughout the 20 samples (5.2-184.5 g/kg DM), although fatty acid profile showed two distinct groups. Grape marc varies widely in nutritional value, and in compounds that have been linked with changes in ruminant digestion and methane emissions.

  7. Parental diagnosis of satsuma mandarin (Citrus unshiu Marc.) revealed by nuclear and cytoplasmic markers

    PubMed Central

    Fujii, Hiroshi; Ohta, Satoshi; Nonaka, Keisuke; Katayose, Yuichi; Matsumoto, Toshimi; Endo, Tomoko; Yoshioka, Terutaka; Omura, Mitsuo; Shimada, Takehiko

    2016-01-01

    Satsuma mandarins (Citrus unshiu Marc.) are the predominant cultivated citrus variety in Japan. Clarification of its origin would prove valuable for citrus taxonomy and mandarin breeding programs; however, current information is limited. We applied genome-wide genotyping using a 384 citrus single nucleotide polymorphism (SNP) array and MARCO computer software to investigate the satsuma mandarin parentage. Genotyping data from 206 validated SNPs were obtained to evaluate 67 citrus varieties and lines. A total of five parent–offspring relationships were newly found by MARCO based on the 206 SNP genotypes, indicating that ‘Kishuu mikan’ type mandarins (Citrus kinokuni hort. ex Tanaka accession ‘Kishuu mikan’ and ‘Nanfengmiju’) and ‘Kunenbo’ type mandarins (Citrus nobilis Lour. var. kunip Tanaka accession ‘Kunenbo’ and ‘Bendiguangju’) are possible parents of the satsuma mandarin. Moreover, cleaved amplified polymorphic sequences analysis showed that the genotypes of four regions in chloroplast DNA of ‘Kishuu mikan’ type mandarins were identical to that of the satsuma mandarin. Considering the historical background, satsuma mandarins may therefore derive from an occasional cross between a ‘Kishuu mikan’ type mandarin seed parent (derivative or synonym of ‘Nanfengmiju’) and a ‘Kunenbo’ type mandarin pollen parent (derivative or synonym of ‘Bendiguangju’). PMID:28163584

  8. SeaMARC II mapping of transform faults in the Cayman Trough, Caribbean Sea

    USGS Publications Warehouse

    Rosencrantz, Eric; Mann, Paul

    1992-01-01

    SeaMARC II maps of the southern wall of the Cayman Trough between Honduras and Jamaica show zones of continuous, well-defined fault lineaments adjacent and parallel to the wall, both to the east and west of the Cayman spreading axis. These lineaments mark the present, active traces of transform faults which intersect the southern end of the spreading axis at a triple junction. The Swan Islands transform fault to the west is dominated by two major lineaments that overlap with right-stepping sense across a large push-up ridge beneath the Swan Islands. The fault zone to the east of the axis, named the Walton fault, is more complex, containing multiple fault strands and a large pull-apart structure. The Walton fault links the spreading axis to Jamaican and Hispaniolan strike-slip faults, and it defines the southern boundary of a microplate composed of the eastern Cayman Trough and western Hispaniola. The presence of this microplate raises questions about the veracity of Caribbean plate velocities based primarily on Cayman Trough opening rates.

  9. Green Extraction from Pomegranate Marcs for the Production of Functional Foods and Cosmetics

    PubMed Central

    Boggia, Raffaella; Turrini, Federica; Villa, Carla; Lacapra, Chiara; Zunin, Paola; Parodi, Brunella

    2016-01-01

    The aim of this study was to investigate the potential of retrieving polyphenolic antioxidants directly from wet pomegranate marcs: the fresh by-products obtained after pomegranate juice processing. These by-products mainly consist of internal membranes (endocarp) and aril residues. Even if they are still edible, they are usually discharged during juice production and, thus, they represent a great challenge in an eco-sustainable industrial context. Green technologies, such as ultrasound assisted extraction (UAE) and microwave assisted extraction (MAE), have been employed to convert these organic residues into recycled products with high added value. UAE and MAE were used both in parallel and in series in order to make a comparison and to ensure exhaustive extractions, respectively. Water, as an environmentally friendly extraction solvent, has been employed. The results were compared with those ones coming from a conventional extraction. The most promising extract, in terms of total polyphenol yield and radical scavenging activity, has been tested both as a potential natural additive and as a functional ingredient after its incorporation in a real food model and in a real cosmetic matrix, respectively. This study represents a proposal to the agro-alimentary sector given the general need of environmental “responsible care”. PMID:27763542

  10. Improving green waste composting by addition of sugarcane bagasse and exhausted grape marc.

    PubMed

    Zhang, Lu; Sun, Xiangyang

    2016-10-01

    The composting of lignocellulosic waste into compost is a potential way of sustainably disposing of a waste while generating a useful product. The current study determined whether the addition of sugarcane bagasse (SCB) (at 0, 15, and 25%) and/or exhausted grape marc (EGM) (at 0, 10, and 20%) improved the two-stage composting of green waste (GW). The combined addition of SCB and EGM improved composting conditions and the quality of the compost product in terms of temperature, water-holding capacity, particle-size distribution, coarseness index, pH, electrical conductivity, water-extractable organic carbon and nitrogen, microbial numbers, enzymatic activities, polysaccharide and lignin content, nutrient content, respiration, and phytotoxicity. The optimal two-stage composting and the best quality compost were obtained with the combined addition of 15% SCB and 20% EGM. With the optimized two-stage composting method, the compost matured in only 21days rather than in the 90-270days required for traditional composting.

  11. Abner Doubleday, Marc Bloch, and the cultural significance of baseball in rural America.

    PubMed

    Vaught, David

    2011-01-01

    In 1907 baseball's promoters decreed that Civil War hero Abner Doubleday created the game in the village of Cooperstown, New York, in 1839. Baseball thus acquired a distinctly rural American origin and a romantic pastoral appeal. Skeptics have since presented irrefutable evidence that America's pastime was neither born in the United States nor was a product of rural life. But in their zeal to debunk the myth of baseball's rural beginnings, historians have fallen prey to what Annales School founder Marc Bloch famously called the "idol of origins," and all but neglected the very real phenomenon of rural baseball itself. The claim that baseball has always been "a city game for city men" does not stand up to empirical scrutiny anymore than the Doubleday myth itself, as this address demonstrates with three case studies -- Cooperstown in the 1830s, Davisville, California, in the 1880s, and Milroy, Minnesota, in the 1950s. Baseball may have been a source of rural nostalgia for city people, but it was the sport of choice for farmers and a powerful cultural agent.

  12. Parental diagnosis of satsuma mandarin (Citrus unshiu Marc.) revealed by nuclear and cytoplasmic markers.

    PubMed

    Fujii, Hiroshi; Ohta, Satoshi; Nonaka, Keisuke; Katayose, Yuichi; Matsumoto, Toshimi; Endo, Tomoko; Yoshioka, Terutaka; Omura, Mitsuo; Shimada, Takehiko

    2016-12-01

    Satsuma mandarins (Citrus unshiu Marc.) are the predominant cultivated citrus variety in Japan. Clarification of its origin would prove valuable for citrus taxonomy and mandarin breeding programs; however, current information is limited. We applied genome-wide genotyping using a 384 citrus single nucleotide polymorphism (SNP) array and MARCO computer software to investigate the satsuma mandarin parentage. Genotyping data from 206 validated SNPs were obtained to evaluate 67 citrus varieties and lines. A total of five parent-offspring relationships were newly found by MARCO based on the 206 SNP genotypes, indicating that 'Kishuu mikan' type mandarins (Citrus kinokuni hort. ex Tanaka accession 'Kishuu mikan' and 'Nanfengmiju') and 'Kunenbo' type mandarins (Citrus nobilis Lour. var. kunip Tanaka accession 'Kunenbo' and 'Bendiguangju') are possible parents of the satsuma mandarin. Moreover, cleaved amplified polymorphic sequences analysis showed that the genotypes of four regions in chloroplast DNA of 'Kishuu mikan' type mandarins were identical to that of the satsuma mandarin. Considering the historical background, satsuma mandarins may therefore derive from an occasional cross between a 'Kishuu mikan' type mandarin seed parent (derivative or synonym of 'Nanfengmiju') and a 'Kunenbo' type mandarin pollen parent (derivative or synonym of 'Bendiguangju').

  13. A Staged Reading of the Play: TRANSCENDENCE: Relativity and Its Discontents by Robert Marc Friedman

    NASA Astrophysics Data System (ADS)

    Friedman, Robert Marc

    2015-04-01

    TRANSCENDENCE explores aspects of Einstein's life and his general theory of relativity at the time of the theory's creation and initial reception. While being faithful to historical scholarship, the play creates its own theatrical reality aiming to engage emotions and intellect. Those who strive for transcendence must nevertheless also confront the harsh realities of living in specific time-bound social contexts. Universal constants that anchor physical theory in an objective reality, as Einstein believed, do not readily have equivalents in notions of identity, duty, loyalty, and excellence. In November 1915 after toiling for years in Zurich, Prague, and now Berlin, Einstein achieved his general theory of relativity. When in 1919 British astronomers announced evidence for the bending of starlight by the sun as Einstein had predicted, he soon surprisingly found himself an international celebrity. Expectations arose that he would be called to Stockholm. But the Nobel Committee for Physics refused to acknowledge ``speculations'' such Einstein's. The dismissal of relativity entailed principled and biased opposition, and not simply mistakes in evaluation. Several committee members agreed that Einstein must not receive a Prize. Join us for a dramatic staged reading of TRANSCENDENCE, a play by the science historian Robert Marc Friedman (http://www.hf.uio.no/iakh/english/people/aca/robertfr/index.html) and directed by James Glossman, Lecturer in Directing and Shakespeare, Johns Hopkins University. After the performance, the playwright, director and actors will be available for a talk-back audience discussion.

  14. A homosexual militant at the beginning of the century: Marc André Raffalovich.

    PubMed

    Cardon, P

    1993-01-01

    This work is based on my thesis from Aix en Provence on French Civilisation and Letters (1984). The head of the examinations was the writer Raymond Jean. My idea is to show how the decadent writer and poet Marc André Raffalovich fought against the personalities in science concerning homosexuality with a new point of view and with great difficulty, shedding new light on this subject in a review from 1886 to 1914 under the direction of Dr. Alexandre Lacassagne Les Archives d'Anthropologie Criminelle de Médecine Légale et de Psychologie Normale et Pathologique published in 1886, edited by the director A. Lacassagne, professor and chairman of legal medicine, Lyon, and author of the article "Pederastie," Dictionnaire Encyclopedique des Sciences Medicales, volume XXII published in 1886. In 1893, he wrote an introduction for l'Inversion Sexuelle of Dr. Julien Chevalier (Paris: Masson-Lyon Storck). This monthly review "d'au moins 80 pages" was called L'Ecole Lyonnaise, and so to say, l'Ecole Francaise d'Anthropologie Criminelle, which defends against l'Ecole Italienne of Lombroso, the culturalist theory of the birth of the criminal; according to this école du milieu social: "La Société a les criminels qu'elle merite" (The society has criminals it deserves). After the first world war, it was to be overridden by the Marxist analysis.

  15. Colour Images Of The Moon From Amie On Smart-1: A Preliminary Analysys Of The Region Of Oppenheimer.

    NASA Astrophysics Data System (ADS)

    Cerroni, Priscilla; Besse, S.; De Sanctis, M. C.; Josset, J.; Beauvivre, S.; Pinet, P.; Chevrel, S.; Barucci, M. A.; Langevin, Y.; Koshny, D.; Almeida, M.; Foing, B.; AMIE Team

    2006-09-01

    The Advanced Moon micro-Imager Experiment (AMIE) is the imaging system on board the ESA mission to the Moon SMART-1 which is closing towards its end on September 3rd, 2006. During the time spent in lunar orbit the AMIE camera provided high resolution CCD images of selected lunar areas where it performed colour imaging through three filters at 750, 915 and 960 nm with a maximum resolution of 27 m /pixel at the perilune of 300 km. The spectral bands have been selected in order to allow discrimination between mafic minerals which dominate the mare (revealed by the Fe2+ absorption feature at 950 nm) and the anorthosite rich highland materials. Data acquired by AMIE in push-broom modality on November 25th, 2005 for the lunar region of Oppenheimer centered at 36 S, 194 E have been preliminarily analysed . The ground resolution for these observations is of 73 m/px. A new calibration has been applied to the images based on flat-fielding from in-flight data; for the region considered three filters images have been co-registered, colour images and band-ratio images have been produced. An assessment of the results and a comparison with Clementine data from the same region is presented . Spectra have been extracted from a region in the floor of Oppenheimer and on the rim of a crater : a comparison with spectra from Clementine yields consistent results. Acknowledgements: P. Cerroni and M.C. De Sanctis acknowledge the support of ASI grant I/030/05

  16. The mitochondrial amidoxime reducing component (mARC): involvement in metabolic reduction of N-oxides, oximes and N-hydroxyamidinohydrazones.

    PubMed

    Jakobs, Heyka H; Froriep, Danilo; Havemeyer, Antje; Mendel, Ralf R; Bittner, Florian; Clement, Bernd

    2014-10-01

    The mitochondrial amidoxime reducing component (mARC) is a molybdenum-containing enzyme and capable of reducing N-hydroxylated structures such as amidoxime prodrugs. In this study, we tested the involvement of mARC in the reduction of N-oxides (amitriptyline-N-oxide, nicotinamide-N-oxide), oximes ((E)-/(Z)-2,4,6-trimethylacetophenonoxime) and a N-hydroxyamidinohydrazone (guanoxabenz). All groups are reduced by mARC proteins, and the enzymes are therefore involved in the interconversion of N-oxygenated metabolites originating from cytochrome P450s and flavin-containing monooxygenases. In addition, these structures open up further options for serving as prodrugs. Thus, with respect to these reactions, testing of candidates with N-oxygenated structures should not solely be carried out in microsomal enzyme sources but as well in mitochondria. However, differences in the reduction of oximes and N-oxides between the two isoforms, namely mARC1 and mARC2, were detectable; N-oxides are exclusively reduced by mARC1. We therefore assume differences between the so far unknown 3D structures of the two proteins.

  17. Hyperspectral Remote Sensing and Ecological Modeling Research and Education at Mid America Remote Sensing Center (MARC): Field and Laboratory Enhancement

    NASA Technical Reports Server (NTRS)

    Cetin, Haluk

    1999-01-01

    The purpose of this project was to establish a new hyperspectral remote sensing laboratory at the Mid-America Remote sensing Center (MARC), dedicated to in situ and laboratory measurements of environmental samples and to the manipulation, analysis, and storage of remotely sensed data for environmental monitoring and research in ecological modeling using hyperspectral remote sensing at MARC, one of three research facilities of the Center of Reservoir Research at Murray State University (MSU), a Kentucky Commonwealth Center of Excellence. The equipment purchased, a FieldSpec FR portable spectroradiometer and peripherals, and ENVI hyperspectral data processing software, allowed MARC to provide hands-on experience, education, and training for the students of the Department of Geosciences in quantitative remote sensing using hyperspectral data, Geographic Information System (GIS), digital image processing (DIP), computer, geological and geophysical mapping; to provide field support to the researchers and students collecting in situ and laboratory measurements of environmental data; to create a spectral library of the cover types and to establish a World Wide Web server to provide the spectral library to other academic, state and Federal institutions. Much of the research will soon be published in scientific journals. A World Wide Web page has been created at the web site of MARC. Results of this project are grouped in two categories, education and research accomplishments. The Principal Investigator (PI) modified remote sensing and DIP courses to introduce students to ii situ field spectra and laboratory remote sensing studies for environmental monitoring in the region by using the new equipment in the courses. The PI collected in situ measurements using the spectroradiometer for the ER-2 mission to Puerto Rico project for the Moderate Resolution Imaging Spectrometer (MODIS) Airborne Simulator (MAS). Currently MARC is mapping water quality in Kentucky Lake and

  18. Evaluation of carbon degradation during co-composting of exhausted grape marc with different biowastes.

    PubMed

    Fernández, F J; Sánchez-Arias, V; Villaseñor, J; Rodríguez, L

    2008-10-01

    In this work the carbon biodegradation of exhausted grape marc (EGM) combined with other organic wastes using the turned pile composting system was studied. Four different piles were made of EGM in Pile 1, EGM mixed with cow manure and straw (CMS) in Pile 2, EGM mixed with municipal solid waste (MSW) in Pile 3 and EGM mixed with grape stalks (GS) in Pile 4. The results obtained were modelled to determine the main kinetic and stoichiometric parameters. Regarding to the rate constants of the composting processes they were increased from 0.033d(-1), the value obtained when EGM was composted alone, to 0.040 and 0.044d(-1) when MSW and GS were added, respectively as co-substrates. However, the addition of CMS reduced the rate constant. About the biodegradable carbon fractions, it was observed that the co-composting reduced significantly the remanent carbon concentration after composting in all the piles whilst increased the readily biodegradable carbon fractions from 35, the value obtained when EGM was composted alone, to 50 and 60%, respectively when MSW or GS were added. As regards the temperature profiles, only Piles 1 and 4 achieved thermal hygienization values and about the nitrogen losses, the lowest percentage of nitrogen loss took place when GS were added, because of its optimum pH and C/N initial ratio. Thus, though any of these wastes could be used for co-composting with EGM, the use of GS as co-substrate and bulking agent for the co-composting process of EGM was recommended.

  19. Antioxidant activities of polyphenolic compounds isolated from Antidesma thwaitesianum Müll. Arg. seeds and marcs.

    PubMed

    Puangpronpitag, D; Areejitranusorn, P; Boonsiri, P; Suttajit, M; Yongvanit, P

    2008-11-01

    Antidesma thwaitesianum Müll. Arg. or mao is widely used as commercial products of juice and wine in Thailand. As a result, waste products from the mao plant, such as mao seeds (MS) and mao marcs (MM), are plentiful. We aimed to purify and analyze polyphenolic content in both MS and MM and to investigate the radical scavenging activities of these polyphenolics against 1,1-diphenyl-2-picryl-hydrazyl (DPPH) and 2,2'-Azinobis (3-ethylbenzothiazoline 6-sulphonate) (ABTS) radicals and thiobarbituric acid reactive products (TBARP). The results showed MS and MM to be an abundant source of polyphenols (97.32 to 130 mg gallic acid equivalents [GAE]/g) and proanthocyanidins. The radical scavenging activities of MS/MM against DPPH and ABTS radicals (IC(50) of 0.85 to 1.21 microg/mL) were significantly higher (P < 0.05) than that of standard trolox (IC(50) of 5.05 microg/mL). Activity of MS/MM extracts were 3.74 and 3.80 microg/mL trolox eq/g f.w. for the DPPH and ABTS assays, respectively. The oxidation of erythrocyte membranes using 2-thiobarbituric acid demonstrated that the protective effect of MS/MM on lipid peroxidation is as strong as grape seed proanthocyanidin extract. These findings suggest that polyphenolic compounds and proanthocyanidins isolated from these mao extracts had much higher antioxidant activities than those of standard trolox and exhibited similar antioxidant potential to grape seed proanthocyanidin extract. These findings may also increase value of mao waste products and allow development of commercial health products.

  20. The Born-Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations

    NASA Astrophysics Data System (ADS)

    Bizzocchi, Luca; Degli Esposti, Claudio; Dore, Luca; Gauss, Jürgen; Puzzarini, Cristina

    2015-04-01

    The millimetre- and submillimetre-wave spectra of the five common isotopologues of Ge16O in their electronic and vibrational ground state have been recorded in the spectral region 115-732 GHz; for 74Ge16O, the rotational spectrum in the v = 1 state has been detected as well. Exploiting the high precision of the measurements, the Born-Oppenheimer breakdown parameter ΔGe01 could be determined from a Dunham analysis of the spectral data, whereas ΔO01 was obtained from quantum-chemical calculations, because of the lack of high-precision measurements for the Ge18O isotopologues. From the rotational equilibrium constant, the Born-Oppenheimer equilibrium distance of GeO could be determined.

  1. Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

    PubMed

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2015-10-14

    Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity

  2. First results from a combination side-scan sonar and seafloor mapping system (SeaMARC II)

    SciTech Connect

    Blackinton, J.G.; Hussong, D.M.; Kosalos, J.G.

    1983-05-01

    SeaMARC II (Sea Mapping and Remote Characterization) is both a conventional side-scan sonar and a bathymetric mapping system. It is a 12kHz, long-range, shallow-towed, high-speed system that produces an ocean floor image up to 10km wide. (By contrast SeaMARC I is a 30kHz deep towed, slow-speed side-scan only system.) Bathymetry is determined by measuring 4000 times each second the magnitude and arrival angle of narrow band acoustic energy returned from each side of ship's track. Off-line processing of this series of vectors produces a seafloor bathymetric map along the track with a width 3.4 times the water depth. A 10 knot tow capability allows more than 4000 square kilometers to be surveyed each day. In practice, the average returns from a relatively flat part of the survey area are used to generate a function relating acoustic arrival angle to measured electrical angle. This procedure corrects for local sound speed structure. With this function, the measurements from returns with adequately large magnitudes are converted to acoustic arrival angle. These angles are corrected for tow body attitude and, with the arrival times (range), are converted to horizontal (X) and vertical (Z) distances from the tow body to the reflector. Side-scan images are a combination of the small scale reflecting properties of the bottom (micro-reflectivity) and the specular reflections from bathymetric slopes (macro-reflectivity). SeaMarc II has the unique ability to acquire synoptic data that will allow the two effects to be separated. This unique combination also allows more accurate and rapid understanding of bottom character than with either output by itself.

  3. Sea-floor observations in the tongue of the ocean, Bahamas: An Argo/SeaMARC survey

    USGS Publications Warehouse

    Schwab, W.C.; Uchupi, E.; Ballard, Richard D.; Dettweiler, T.K.

    1989-01-01

    SeaMARC side-scan sonographs and Argo video and photographic data suggest that the recent sedimentary environment of the floor of the Tongue of the Ocean is controlled by an interplay of turbidity current flow from the south, sediment spill-over from the carbonate platform to the east (windward side), and rock falls from the west carbonate escarpment (lee side). The spill-over forms a sandy sedimentary deposit that acts as a topographic obstruction to the turbidity current flow from the south. This obstruction is expressed by the westward migration of a northwest-southeast oriented turbidity-current-cut channel. ?? 1989 Springer-Verlag New York Inc.

  4. [Pharmacists as pioneers in porcelain production: what the service, Flora Danica owe to the Bordeaux's apothecary Marc-Hilaire Vilaris].

    PubMed

    Devaux, Guy

    2004-01-01

    In 1766, The Bordeaux's apothecary Marc-Hilaire Vilaris (1719-1792) identified with certainty a kaolin's deposit at Saint-Yrieix, in the country of Limousin, allowing so the porcelain manufacture in France and the development of a china clay's and porcelain's dough trade. Archives documents give evidence of regularly supplies of limousin's raw materials by the pharmacist Frantz Heinrich Müller (1732-1820), Director of the Royal china's Manufactury of Denmark, some time before production of the famous table service Flora Danica.

  5. Characteristics of a sandy depositional lobe on the outer Mississippi fan from SeaMARC IA sidescan sonar images

    SciTech Connect

    Twichell, D.C.; Schwab, W.C. ); Nelson, C.H.; Lee, H.J. ); Kenyon, N.H. )

    1992-08-01

    SeaMARC IA sidescan sonar images of the distal reaches of a depositional lobe on the Mississippi Fan show that channelized rather than unconfined transport was the dominant transport mechanism for coarse-grained sediment during the formation of this part of the deep-sea fan. Overbank sheet flow of sands was not an important process in the transport and deposition of the sandy and silty sediment found on this fan. The dendritic distributary pattern and the high order of splaying of the channels, only one which appears to have been active at a time, suggest that coarse-grained deposits on this fan are laterally discontinuous.

  6. Individual component analysis of the multi-parametric cardiovascular magnetic resonance protocol in the CE-MARC trial.

    PubMed

    Ripley, David P; Motwani, Manish; Brown, Julia M; Nixon, Jane; Everett, Colin C; Bijsterveld, Petra; Maredia, Neil; Plein, Sven; Greenwood, John P

    2015-07-15

    The CE-MARC study assessed the diagnostic performance investigated the use of cardiovascular magnetic resonance (CMR) in patients with suspected coronary artery disease (CAD). The study used a multi-parametric CMR protocol assessing 4 components: i) left ventricular function; ii) myocardial perfusion; iii) viability (late gadolinium enhancement (LGE)) and iv) coronary magnetic resonance angiography (MRA). In this pre-specified CE-MARC sub-study we assessed the diagnostic accuracy of the individual CMR components and their combinations. All patients from the CE-MARC population (n = 752) were included using data from the original blinded-read. The four individual core components of the CMR protocol was determined separately and then in paired and triplet combinations. Results were then compared to the full multi-parametric protocol. CMR and X-ray angiography results were available in 676 patients. The maximum sensitivity for the detection of significant CAD by CMR was achieved when all four components were used (86.5%). Specificity of perfusion (91.8%), function (93.7%) and LGE (95.8%) on its own was significantly better than specificity of the multi-parametric protocol (83.4%) (all P < 0.0001) but with the penalty of decreased sensitivity (86.5% vs. 76.9%, 47.4% and 40.8% respectively). The full multi-parametric protocol was the optimum to rule-out significant CAD (Likelihood Ratio negative (LR-) 0.16) and the LGE component alone was the best to rue-in CAD (LR+ 9.81). Overall diagnostic accuracy was similar with the full multi-parametric protocol (85.9%) compared to paired and triplet combinations. The use of coronary MRA within the full multi-parametric protocol had no additional diagnostic benefit compared to the perfusion/function/LGE combination (overall accuracy 84.6% vs. 84.2% (P = 0.5316); LR- 0.16 vs. 0.21; LR+ 5.21 vs. 5.77). From this pre-specified sub-analysis of the CE-MARC study, the full multi-parametric protocol had the highest sensitivity

  7. Radiationless relaxation in “large” molecules: Experimental evidence for preparation of true molecular eigenstates and Born-Oppenheimer states by a coherent light source

    PubMed Central

    Zewail, A. H.; Orlowski, T. E.; Jones, K. E.

    1977-01-01

    Photon absorption and emission by molecules that undergo radiationless transitions are examined using the single modes of lasers having well-defined coherence properties. Contrary to the usual beliefs, where it is assumed that the molecule is prepared in a Born-Oppenheimer singlet state and then “crosses-over” to other states (vibrationally “hot” singlets and/or triplets), it is shown experimentally that the true eigenstates of the molecule can be prepared, even in “large” molecules, if the laser correlation time is relatively long and the molecular relaxation is made slow. On the other hand, lasers with short (psec) correlation time have yielded effectively the singlet Born-Oppenheimer state, which has a much shorter lifetime than the true eigenstates. Effects of magnetic fields and temperature are also reported. The former changes the amount of mixing amongst the Born-Oppenheimer states. The latter, on the other hand, swings the molecule from being “small” (i.e., sparse vibronic structure with long lifetimes) to being “large” (i.e., dense statistical distribution of levels) since the relaxation between levels is very effective at high temperatures. Finally, the results of this work show that the words fluorescence and phosphorescence in their strict meaning are misleading if the true eigenstates, which may contain both singlet and triplet character, are prepared. Images PMID:16578747

  8. Electronic-nuclear entanglement in H2 +: Schmidt decomposition of non-Born-Oppenheimer wave functions expanded in nonorthogonal basis sets

    NASA Astrophysics Data System (ADS)

    Sanz-Vicario, José Luis; Pérez-Torres, Jhon Fredy; Moreno-Polo, Germán

    2017-08-01

    We compute the entanglement between the electronic and vibrational motions in the simplest molecular system, the hydrogen molecular ion, considering the molecule as a bipartite system, electron and vibrational motion. For that purpose we compute an accurate total non-Born-Oppenheimer wave function in terms of a huge expansion using nonorthogonal B-spline basis sets that expand separately the electronic and nuclear wave functions. According to the Schmidt decomposition theorem for bipartite systems, widely used in quantum-information theory, it is possible to find a much shorter but equivalent expansion in terms of the natural orbitals or Schmidt bases for the electronic and nuclear half spaces. Here we extend the Schmidt decomposition theorem to the case in which nonorthogonal bases are used to span the partitioned Hilbert spaces. This extension is first illustrated with two simple coupled systems, the former without an exact solution and the latter exactly solvable. In these model systems of distinguishable coupled particles it is shown that the entanglement content does not increase monotonically with the excitation energy, but only within the manifold of states that belong to an existing excitation mode, if any. In the hydrogen molecular ion the entanglement content for each non-Born-Oppenheimer vibronic state is quantified through the von Neumann and linear entropies and we show that entanglement serves as a witness to distinguish vibronic states related to different Born-Oppenheimer molecular energy curves or electronic excitation modes.

  9. The rotational spectra, potential function, Born-Oppenheimer breakdown, and magnetic shielding of SnSe and SnTe

    NASA Astrophysics Data System (ADS)

    Bizzocchi, Luca; Giuliano, Barbara M.; Hess, Mareike; Grabow, Jens-Uwe

    2007-03-01

    The pure rotational spectra of 27 isotopic species of SnSe and SnTe have been measured in the frequency range of 5-24GHz using a Fabry-Pérot-type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by laser ablation of suitable target rods and were stabilized in supersonic jets of Ar. Global multi-isotopolog analyses of all available high-resolution data produced spectroscopic Dunham parameters Y01, Y11, Y21, Y31, Y02, and Y12 for both species, as well as Born-Oppenheimer breakdown (BOB) coefficients δ01 for Sn, Se, and Te. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the XΣ+1 electronic state of both SnSe and SnTe. Additionally, the magnetic hyperfine interaction produced by the dipolar nuclei Sn119, Sn117, Se77, and Te125 was observed, yielding first determinations of the corresponding spin-rotation coupling constants.

  10. Heavy element effects in the diagonal Born–Oppenheimer correction within a relativistic spin-free Hamiltonian

    SciTech Connect

    Imafuku, Yuji; Abe, Minori; Schmidt, Michael W.; Hada, Masahiko

    2016-03-22

    Methodologies beyond the Born–Oppenheimer (BO) approximation are nowadays important to explain high precision spectroscopic measurements. Most previous evaluations of the BO correction are, however, focused on light-element molecules and based on a nonrelativistic Hamiltonian, so no information about the BO approximation (BOA) breakdown in heavy-element molecules is available. The present work is the first to investigate the BOA breakdown for the entire periodic table, by considering scalar relativistic effects in the Diagonal BO correction (DBOC). In closed shell atoms, the relativistic EDBOC scales as Z1.25 and the nonrelativistic EDBOC scales as Z1.17, where Z is the atomic number. Hence, we found that EDBOC becomes larger in heavy element atoms and molecules, and the relativistic EDBOC increases faster than nonrelativistic EDBOC. We have further investigated the DBOC effects on properties such as potential energy curves, spectroscopic parameters, and various energetic properties. The DBOC effects for these properties are mostly affected by the lightest atom in the molecule. Furthermore, in X2 or XAt molecule (X = H, Li, Na, K, Rb, and Cs) the effect of DBOC systematically decreases when X becomes heavier but in HX molecules, the effect of DBOC seems relatively similar among all the molecules.

  11. Heavy element effects in the diagonal Born–Oppenheimer correction within a relativistic spin-free Hamiltonian

    DOE PAGES

    Imafuku, Yuji; Abe, Minori; Schmidt, Michael W.; ...

    2016-03-22

    Methodologies beyond the Born–Oppenheimer (BO) approximation are nowadays important to explain high precision spectroscopic measurements. Most previous evaluations of the BO correction are, however, focused on light-element molecules and based on a nonrelativistic Hamiltonian, so no information about the BO approximation (BOA) breakdown in heavy-element molecules is available. The present work is the first to investigate the BOA breakdown for the entire periodic table, by considering scalar relativistic effects in the Diagonal BO correction (DBOC). In closed shell atoms, the relativistic EDBOC scales as Z1.25 and the nonrelativistic EDBOC scales as Z1.17, where Z is the atomic number. Hence, wemore » found that EDBOC becomes larger in heavy element atoms and molecules, and the relativistic EDBOC increases faster than nonrelativistic EDBOC. We have further investigated the DBOC effects on properties such as potential energy curves, spectroscopic parameters, and various energetic properties. The DBOC effects for these properties are mostly affected by the lightest atom in the molecule. Furthermore, in X2 or XAt molecule (X = H, Li, Na, K, Rb, and Cs) the effect of DBOC systematically decreases when X becomes heavier but in HX molecules, the effect of DBOC seems relatively similar among all the molecules.« less

  12. Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture

    NASA Astrophysics Data System (ADS)

    Albareda, Guillermo; Abedi, Ali; Tavernelli, Ivano; Rubio, Angel

    2016-12-01

    It was recently shown [G. Albareda et al., Phys. Rev. Lett. 113, 083003 (2014)], 10.1103/PhysRevLett.113.083003 that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into an ensemble of nuclear wave packets effectively governed by nuclear conditional time-dependent potential-energy surfaces (C-TDPESs). Employing a one-dimensional model system, we show that for strong nonadiabatic couplings the nuclear C-TDPESs exhibit steps that bridge piecewise adiabatic Born-Oppenheimer potential-energy surfaces. The nature of these steps is identified as an effect of electron-nuclear correlation. Furthermore, a direct comparison with similar discontinuities recently reported in the context of the exact factorization framework allows us to draw conclusions about the universality of these discontinuities, viz., they are inherent to all nonadiabatic nuclear dynamics approaches based on (exact) time-dependent potential-energy surfaces.

  13. The rotational spectra, potential function, Born-Oppenheimer breakdown, and hyperfine structure of GeSe and GeTe

    NASA Astrophysics Data System (ADS)

    Giuliano, Barbara M.; Bizzocchi, Luca; Sanchez, Raquel; Villanueva, Pablo; Cortijo, Vanessa; Sanz, M. Eugenia; Grabow, Jens-Uwe

    2011-08-01

    The pure rotational spectra of 18 and 21 isotopic species of GeSe and GeTe have been measured in the frequency range 5-24 GHz using a Fabry-Pérot-type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by a combined dc discharge/laser ablation technique and stabilized in supersonic jets of Ne. Global multi-isotopologue analyses of the derived rotational data, together with literature high-resolution infrared data, produced very precise Dunham parameters, as well as rotational constant Born-Oppenheimer breakdown (BOB) coefficients (δ01) for Ge, Se, and Te. A direct fit of the same datasets to an appropriate radial Hamiltonian yielded analytic potential-energy functions and BOB radial functions for the X1Σ+ electronic state of both GeSe and GeTe. Additionally, the electric quadrupole and magnetic hyperfine interactions produced by the nuclei 73Ge, 77Se, and 125Te were observed, yielding much improved quadrupole coupling constants and first determinations of the spin-rotation parameters.

  14. Rotational spectra, potential function, Born Oppenheimer breakdown and magnetic shielding of SiSe and SiTe

    NASA Astrophysics Data System (ADS)

    Giuliano, Barbara M.; Bizzocchi, Luca; Grabow, Jens-Uwe

    2008-09-01

    The pure rotational spectra of 18 isotopic species of SiSe (8) and SiTe (10) have been measured in their X1Σ + electronic state with a pulsed-jet resonator Fourier transform microwave spectrometer. The molecules were prepared by a combined DC discharge/laser ablation technique and stabilised in a supersonic jet of Ar. Global multi-isotopologue analyses yielded spectroscopic Dunham parameters Y01, Y11, Y21, Y31 and Y02 for both species, as well as effective Born-Oppenheimer breakdown (BOB) coefficients δ01 for Si, Se and Te. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the X1Σ + electronic state of both SiSe and SiTe. Additionally, the magnetic hyperfine interactions produced by the uneven mass number A nuclei 29Si, 77Se and 125Te were observed, yielding first determinations of the corresponding nuclear spin-rotation coupling constants.

  15. The rotational spectra, potential function, Born-Oppenheimer breakdown, and magnetic shielding of SnSe and SnTe.

    PubMed

    Bizzocchi, Luca; Giuliano, Barbara M; Hess, Mareike; Grabow, Jens-Uwe

    2007-03-21

    The pure rotational spectra of 27 isotopic species of SnSe and SnTe have been measured in the frequency range of 5-24 GHz using a Fabry-Perot-type resonator pulsed-jet Fourier-transform microwave spectrometer. Gaseous samples of both chalcogenides were prepared by laser ablation of suitable target rods and were stabilized in supersonic jets of Ar. Global multi-isotopolog analyses of all available high-resolution data produced spectroscopic Dunham parameters Y01, Y11, Y21, Y31, Y02, and Y12 for both species, as well as Born-Oppenheimer breakdown (BOB) coefficients delta01 for Sn, Se, and Te. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the X 1Sigma+ electronic state of both SnSe and SnTe. Additionally, the magnetic hyperfine interaction produced by the dipolar nuclei 119Sn, 117Sn, 77Se, and 125Te was observed, yielding first determinations of the corresponding spin-rotation coupling constants.

  16. First Approach to the Analytical Characterization of
Barrel-Aged Grape Marc Distillates Using Phenolic Compounds and Colour Parameters

    PubMed Central

    Rodríguez-Solana, Raquel; Salgado, José Manuel; Domínguez, José Manuel

    2014-01-01

    Summary Phenolic compounds (benzoic and cinnamic acid derivatives) were determined by high-performance liquid chromatography with multiple wavelength detector (HPLC- -MWD) in grape marc distillates aged in Quercus petraea, Quercus robur and Quercus alba wooden barrels. In addition to colour indices and evaluable polyphenols, all samples were described by sensorial analysis. There were significant differences in the mean concentrations of the majority of phenolic compounds among the samples. Gallic and benzoic acids were the most abundant and samples aged in Q. robur from Galicia (NW of Spain) had the highest concentration of most of the determined phenols. Grape marc distillates aged in Q. robur obtained the highest values of all sensorial attributes, whereas samples aged in Q. petraea and Q. alba obtained similar scores. Principal component analysis accounted for 88.32% of total variance, showing a good separation of aged distillates in terms of phenolic compounds and colour characteristics, according to the species and origin of the oak wood used in the ageing process. PMID:27904312

  17. First Approach to the Analytical Characterization of
Barrel-Aged Grape Marc Distillates Using Phenolic Compounds and Colour Parameters.

    PubMed

    Rodríguez-Solana, Raquel; Salgado, José Manuel; Domínguez, José Manuel; Cortés-Diéguez, Sandra

    2014-12-01

    Phenolic compounds (benzoic and cinnamic acid derivatives) were determined by high-performance liquid chromatography with multiple wavelength detector (HPLC- -MWD) in grape marc distillates aged in Quercus petraea, Quercus robur and Quercus alba wooden barrels. In addition to colour indices and evaluable polyphenols, all samples were described by sensorial analysis. There were significant differences in the mean concentrations of the majority of phenolic compounds among the samples. Gallic and benzoic acids were the most abundant and samples aged in Q. robur from Galicia (NW of Spain) had the highest concentration of most of the determined phenols. Grape marc distillates aged in Q. robur obtained the highest values of all sensorial attributes, whereas samples aged in Q. petraea and Q. alba obtained similar scores. Principal component analysis accounted for 88.32% of total variance, showing a good separation of aged distillates in terms of phenolic compounds and colour characteristics, according to the species and origin of the oak wood used in the ageing process.

  18. Exploitation of grape marc as functional substrate for lactic acid bacteria and bifidobacteria growth and enhanced antioxidant activity.

    PubMed

    Campanella, Daniela; Rizzello, Carlo Giuseppe; Fasciano, Cristina; Gambacorta, Giuseppe; Pinto, Daniela; Marzani, Barbara; Scarano, Nicola; De Angelis, Maria; Gobbetti, Marco

    2017-08-01

    This study aimed at using grape marc for the growth of lactic acid bacteria and bifidobacteria with the perspective of producing a functional ingredient having antioxidant activity. Lactobacillus plantarum 12A and PU1, Lactobacillus paracasei 14A, and Bifidobacterium breve 15A showed the ability to grow on grape marc (GM) based media. The highest bacterial cell density (>9.0 CFU/g) was found in GM added of 1% of glucose (GMG). Compared to un-inoculated and incubated control fermented GMG showed a decrease of carbohydrates and citric acid together with an increase of lactic acid. The content of several free amino acids and phenol compounds differed between samples. Based on the survival under simulated gastro-intestinal conditions, GMG was a suitable carrier of lactic acid bacteria and bifidobacteria strains. Compared to the control, cell-free supernatant (CFS) of fermented GMG exhibited a marked antioxidant activity in vitro. The increased antioxidant activity was confirmed using Caco-2 cell line after inducing oxidative stress, and determining cell viability and radical scavenging activity through MTT and DCFH-DA assays, respectively. Supporting these founding, the SOD-2 gene expression of Caco-2 cells also showed a lowest pro-oxidant effect induced by the four CFS of GMG fermented by lactic acid bacteria and bifidobacteria. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. A grid of MARCS model atmospheres for late-type stars. II. S stars and their properties

    NASA Astrophysics Data System (ADS)

    Van Eck, Sophie; Neyskens, Pieter; Jorissen, Alain; Plez, Bertrand; Edvardsson, Bengt; Eriksson, Kjell; Gustafsson, Bengt; Jørgensen, Uffe Gråe; Nordlund, Åke

    2017-05-01

    S-type stars are late-type giants whose atmospheres are enriched in carbon and s-process elements because of either extrinsic pollution by a binary companion or intrinsic nucleosynthesis and dredge-up on the thermally-pulsing asymptotic giant branch. A grid of MARCS model atmospheres has been computed for S stars, covering the range 2700 ≤ Teff(K) ≤ 4000, 0.50 ≤ C/O ≤ 0.99, 0 ≤ log g ≤ 5, [Fe/H] = 0., -0.5 dex, and [s/Fe] = 0, 1, and 2 dex (where the latter quantity refers to the global overabundance of s-process elements). The MARCS models make use of a new ZrO line list. Synthetic spectra computed from these models are used to derive photometric indices in the Johnson and Geneva systems, as well as TiO and ZrO band strengths. A method is proposed to select the model best matching any given S star, a non-trivial operation since the grid contains more than 3500 models covering a five-dimensional parameter space. The method is based on the comparison between observed and synthetic photometric indices and spectral band strengths, and has been applied on a vast subsample of the Henize sample of S stars. Our results confirm the old claim by Piccirillo (1980, MNRAS, 190, 441) that ZrO bands in warm S stars (Teff>3200 K) are not caused by the C/O ratio being close to unity, as traditionally believed, but rather by some Zr overabundance. The TiO and ZrO band strengths, combined with V-K and J-K photometric indices, are used to select Teff, C/O, [Fe/H] and [s/Fe]. The Geneva U-B1 and B2-V1 indices (or any equivalent) are good at selecting the gravity. The defining spectral features of dwarf S stars are outlined, but none is found among the Henize S stars. More generally, it is found that, at Teff = 3200 K, a change of C/O from 0.5 to 0.99 has a strong impact on V-K (2 mag). Conversely, a range of 2 mag in V-K corresponds to a 200 K shift along the (Teff, V-K) relationship (for a fixed C/O value). Hence, the use of a (Teff, V-K) calibration established for M

  20. Mapping and converting essential Federal Geographic Data Committee (FGDC) metadata into MARC21 and Dublin Core: towards an alternative to the FGDC Clearinghouse

    USGS Publications Warehouse

    Chandler, A.; Foley, D.; Hafez, A.M.

    2000-01-01

    The purpose of this article is to raise and address a number of issues related to the conversion of Federal Geographic Data Committee metadata into MARC21 and Dublin Core. We present an analysis of 466 FGDC metadata records housed in the National Biological Information Infrastructure (NBII) node of the FGDC Clearinghouse, with special emphasis on the length of fields and the total length of records in this set. One of our contributions is a 34 element crosswalk, a proposal that takes into consideration the constraints of the MARC21 standard as implemented in OCLC's World Cat and the realities of user behavior.

  1. 77 FR 19610 - Marc Knapp, Inmate #-06450-015, FCI Safford, P.O. Box 9000, Safford, AZ 85548; Order Denying...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-04-02

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF COMMERCE Bureau of Industry and Security Marc Knapp, Inmate --06450-015, FCI Safford, P.O. Box 9000, Safford, AZ....O. Box 9000, Safford, AZ 85548, and when acting for or on behalf of Knapp, his...

  2. Exploring the use of Saccharomyces cerevisiae commercial strain and Saccharomycodes ludwigii natural isolate for grape marc fermentation to improve sensory properties of spirits.

    PubMed

    Bovo, Barbara; Carlot, Milena; Lombardi, Angiolella; Lomolino, Giovanna; Lante, Anna; Giacomini, Alessio; Corich, Viviana

    2014-08-01

    In Mediterranean countries the most diffuse practice to obtain the valorization of grape marc, the main by-product from winemaking, is the production of spirits. During this process, marc storage for sugar fermentation represents a crucial step, since side-fermentations leading to off-flavours production can very easily occur. In this study we evaluated the effect of the addition of two yeast strains, inoculated separately at the beginning of the storage period, into marcs from two Italian grape varieties with the aim to control the development of autochthonous microbiota and to improve spirit quality. The presence of the inoculated strains was monitored by means of PCR-based approaches. A commercial Saccharomyces cerevisiae strain, chosen as this species is notably the best ethanol producer, showed excellent ability to dominate the autochthonous microflora and to reduce off-flavours as demonstrated by chemical analysis and sensory evaluation. A Saccharomycodes ludwigii strain, chosen for increasing varietal compounds thus enhancing spirit aroma, showed a level of implantation not sufficient to assure a clear beneficial effect on quality. The implantation level of this strain was affected by S. cerevisiae competition since the highest level was found in grape marc with lower sugar content, where indigenous S. cerevisiae were less persistent.

  3. Charge Transfer Reactions Induce Born-Oppenheimer Breakdown in Surface Chemistry: Applications of Double Resonance Spectroscopy in Molecule-Surface Scattering

    NASA Astrophysics Data System (ADS)

    Wodtke, Alec M.

    2013-06-01

    Atomic and molecular interactions constitute a many-body quantum problem governed fundamentally only by the Coulomb forces between many electrons and nuclei. While simple to state, computers are simply not fast enough to solve this problem by brute force, except for the simplest examples. Combining the Born-Oppenheimer Approximation (BOA) with Density Functional Theory (DFT), however, allows theoretical simulations of extraordinarily complex chemical systems including molecular interactions at solid metal surfaces, the physical basis of surface chemistry. This lecture describes experiments demonstrating the limits of the BOA/DFT approximation as it relates to molecules interacting with solid metal surfaces. One of the most powerful experimental tools at our disposal is a form of double resonance spectroscopy, which allows us to define the quantum state of the molecule both before and after the collision with the surface, providing a complete picture of the resulting energy conversion processes. With such data, we are able to emphasize quantitative measurements that can be directly compared to first principles theories that go beyond the Born-Oppenheimer approximation. One important outcome of this work is the realization that Born-Oppenheimer breakdown can be induced by simple charge transfer reactions that are common in surface chemistry. J. D. White, J. Chen, D. Matsiev, D. J. Auerbach and A. M. Wodtke Nature {433}(7025), 503-505 (2005) Y. H. Huang, C. T. Rettner, D. J. Auerbach and A. M. Wodtke Science {290}(5489), 111-114 (2000) R. Cooper, I. Rahinov, Z. S. Li, D. Matsiev, D. J. Auerbach and A. M. Wodtke Chemical Science {1}(1), 55-61 (2010) J. Larue, T. Schäfer, D. Matsiev, L. Velarde, N. H. Nahler, D. J. Auerbach and A. M. Wodtke PCCP {13}(1), 97-99 (2011).

  4. Digital image processing techniques for enhancement and classification of SeaMARC II side scan sonar imagery

    NASA Astrophysics Data System (ADS)

    Reed, Thomas Beckett, IV; Hussong, Donald

    1989-06-01

    The recent growth in the production rate of digital side scan sonar images, coupled with the rapid expansion of systematic seafloor exploration programs, has created a need for fast and quantitative means of processing seafloor imagery. Computer-aided analytical techniques fill this need. A number of numerical techniques used to enhance and classify imagery produced by SeaMARC II, a long-range combination side scan sonar, and bathymetric seafloor mapping system are documented. Three categories of techniques are presented: (1) preprocessing corrections (radiometric and geometric), (2) feature extraction, and (3) image segmentation and classification. An introduction to the concept of "feature vectors" is provided, along with an explanation of the method of evaluation of a texture feature vector based upon gray-level co-occurrence matrices (GLCM). An alternative to the a priori texel (texture element) subdivision of images is presented in the form of region growing and texture analysis (REGATA). This routine provides a texture map of spatial resolution superior to that obtainable with arbitrarily assigned texel boundaries and minimizes the possibility of mixed texture signals due to the combination of two or more textures in an arbitrarily assigned texel. Computer classification of these textural features extracted via the GLCM technique results in transformation of images into maps of image texture. These maps may either be interpreted in terms of the theoretical relationships shown between texture signatures and wavelength or converted to geologic maps by correlation of texture signatures with ground truth data. These techniques are applied to SeaMARC II side scan sonar imagery from a variety of geologic environments, including lithified and nonlithified sedimentary formations, volcanic and sedimentary debris flows, and crystalline basaltic outcrops. Application of the above processing steps provided not only superior images for both subjective and quantitative

  5. Complete {alpha}{sup 2} relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH{sup +}

    SciTech Connect

    Stanke, Monika; KePdziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik

    2008-02-15

    We report the implementation of the complete set of the lowest-order relativistic corrections of the order of {alpha}{sup 2} (where {alpha} is the fine structure constant) for calculating vibrational states of diatomic molecular systems within the framework that does not assume the Born-Oppenheimer approximation. To test the accuracy of the approach we have performed calculations for all rotationless vibrational states (also called pure vibrational states or S states) of the HeH{sup +} ion in the ground electronic state. For the lowest transitions, where very precise experimental results are available, an excellent agreement with the experimental values has been achieved.

  6. Insight into selected reactions in low-temperature dimethyl ether combustion from Born-Oppenheimer molecular dynamics.

    PubMed

    Andersen, Amity; Carter, Emily A

    2006-02-02

    Dimethyl ether is under consideration as an alternative diesel fuel. Its combustion chemistry is as yet ill-characterized. Here we use Born-Oppenheimer molecular dynamics (BOMD) based on DFT-B3LYP forces to investigate the short-time dynamics of selected features of the low-temperature dimethyl ether (DME) oxidation potential energy surface. Along the chain propagation pathway, we run BOMD simulations from the transition state involving the decomposition of (*)CH(2)OCH(2)OOH to two CH(2)=O and an (*)OH radical. We predict that formaldehyde C-O stretch overtones are excited, consistent with laser photolysis experiments. We also predict that O-H overtones are excited for the (*)OH formed from (*)CH(2)OCH(2)OOH dissociation. We also investigate short-time dynamics involved in chain branching. First, we examine the isomerization transition state of (*)OOCH(2)OCH(2)OOH --> HOOCH(2)OCHOOH. The latter species is predicted to be a short-lived metastable radical that decomposes within 500 fs to hydroperoxymethyl formate (HPMF; HOOCH(2)OC(=O)H) and the first (*)OH of chain branching. The dissociation of HOOCH(2)OCHOOH exhibits non-RRKM behavior in its lifetime profile, which may be due to conformational constraints or slow intramolecular vibrational energy transfer (IVR) from the nascent H-O bond to the opposite end of the radical, where O-O scission occurs to form HPMF and (*)OH. In a few trajectories, we see HOOCH(2)OCHOOH recross back to (*)OOCH(2)OCH(2)OOH because the isomerization is endothermic, with only an 8 kcal/mol barrier to recrossing. Therefore, some inhibition of chain-branching may be due to recrossing. Second, trajectories run from the transition state leading to the direct decomposition of HPMF (an important source of the second (*)OH radical in chain branching) to HCO, (*)OH, and HC(=O)OH show that these products can recombine to form many other possible products. These products include CH(2)OO + HC(=O)OH, H(2)O + CO + HC(=O)OH, HC(=O)OH + HC(=O)OH, and HC

  7. Glycoprotein 5 of porcine reproductive and respiratory syndrome virus strain SD16 inhibits viral replication and causes G2/M cell cycle arrest, but does not induce cellular apoptosis in Marc-145 cells

    SciTech Connect

    Mu, Yang; Li, Liangliang; Zhang, Beibei; Huang, Baicheng; Gao, Jiming; and others

    2015-10-15

    Cell apoptosis is common after infection with porcine reproductive and respiratory syndrome virus (PRRSV). PRRSV GP5 has been reported to induce cell apoptosis. To further understand the role of GP5 in PRRSV induced cell apoptosis, we established Marc-145 cell lines stably expressing full-length GP5, GP5{sup Δ84-96} (aa 84-96 deletion), and GP5{sup Δ97-119} (aa 97-119 deletion). Cell proliferation, cell cycle progression, cell apoptosis and virus replication in these cell lines were evaluated. Neither truncated nor full-length GP5 induced cell apoptosis in Marc-145 cells. However, GP5{sup Δ97-119}, but not full-length or GP5{sup Δ84-96}, induced a cell cycle arrest at the G2/M phase resulting in a reduction in the growth of Marc-145 cells. Additionally, GP5{sup Δ84-96} inhibited the replication of PRRSV in Marc-145 cells through induction of IFN-β. These findings suggest that PRRSV GP5 is not responsible for inducing cell apoptosis in Marc-145 cells under these experimental conditions; however it has other important roles in virus/host cell biology. - Highlights: • Marc-145 cell lines stable expression PRRSV GP5 or truncated GP5 were constructed. • GP5{sup Δ97-119} expression in Marc-145 cell induced cell cycle arrest at G2/M phase. • Expression of GP5 and truncated GP5 could not induce Marc-145 cells apoptosis. • PRRSV replication in Marc-145-GP5{sup Δ84-96} was significantly inhibited.

  8. Recombinant swine beta interferon protects swine alveolar macrophages and MARC-145 cells from infection with Porcine reproductive and respiratory syndrome virus.

    PubMed

    Overend, C; Mitchell, R; He, D; Rompato, G; Grubman, M J; Garmendia, A E

    2007-03-01

    Swine beta interferon (swIFN-beta) produced in HEK 293 cells infected with a recombinant, replication-defective human adenovirus 5 (Ad5) encoding the swIFN-beta gene was tested for antiviral activity against Porcine reproductive and respiratory syndrome virus (PRRSV). MARC-145 cells were incubated overnight with dilutions of supernatant fluids from HEK 293 cells infected with Ad5-swIFN-beta or with an Ad5 control virus (Ad5-Blue). Treated cells were infected with PRRSV; MARC-145 cells incubated with Ad5-Blue supernatants developed cytopathic effects (CPE), whereas those incubated with swIFN-beta showed no CPE. To confirm the antiviral activity of swIFN-beta, culture fluids from Ad5-swIFN-beta-infected cells were affinity-purified on a Sepharose-anti-swIFN-beta matrix, and the resulting fractions exhibited antiviral activity upon infection with PRRSV. The antiviral effects were specific, as they were blocked by mAbs against swIFN-beta. Additional cultures of MARC-145 cells treated with swIFN-beta-containing supernatants or affinity-purified swIFN-beta were infected with PRRSV and tested by real-time RT-PCR for viral RNA in culture supernatants at various times post-inoculation. These experiments confirmed the protective effects of swIFN-beta. swIFN-beta was also tested for antiviral activity on porcine alveolar macrophages (PAMs) obtained by bronchoalveolar lavage from PRRSV-negative swine. PAMs were treated with dilutions of swIFN-beta or Ad5-Blue culture fluids, infected with PRRSV and tested for viral RNA by real-time RT-PCR. The viral load data showed a dose-dependent protection in swIFN-beta-treated PAMs, whereas no protection was evident from Ad5-Blue culture fluids. The data demonstrate that swIFN-beta protects both MARC-145 cells and PAMs from PRRSV infection.

  9. Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.

    PubMed

    Haycraft, Cody; Li, Junjie; Iyengar, Srinivasan S

    2017-04-13

    We recently developed two fragment based ab initio molecular dynamics methods, and in this publication we have demonstrated both approaches by constructing efficient classical trajectories in agreement with trajectories obtained from "on-the-fly" CCSD. The dynamics trajectories are obtained using both Born-Oppenheimer and extended Lagrangian (Car-Parrinello-style) options, and hence, here, for the first time, we present Car-Parrinello-like AIMD trajectories that are accurate to the CCSD level of post-Hartree-Fock theory. The specific extended Lagrangian implementation used here is a generalization to atom-centered density matrix propagation (ADMP) that provides post-Hartree-Fock accuracy, and hence the new method is abbreviated as ADMP-pHF; whereas the Born-Oppenheimer version is called frag-BOMD. The fragmentation methodology is based on a set-theoretic, inclusion-exclusion principle based generalization of the well-known ONIOM method. Thus, the fragmentation scheme contains multiple overlapping "model" systems, and overcounting is compensated through the inclusion-exclusion principle. The energy functional thus obtained is used to construct Born-Oppenheimer forces (frag-BOMD) and is also embedded within an extended Lagrangian (ADMP-pHF). The dynamics is tested by computing structural and vibrational properties for protonated water clusters. The frag-BOMD trajectories yield structural and vibrational properties in excellent agreement with full CCSD-based "on-the-fly" BOMD trajectories, at a small fraction of the cost. The asymptotic (large system) computational scaling of both frag-BOMD and ADMP-pHF is inferred as [Formula: see text], for on-the-fly CCSD accuracy. The extended Lagrangian implementation, ADMP-pHF, also provides structural features in excellent agreement with full "on-the-fly" CCSD calculations, but the dynamical frequencies are slightly red-shifted. Furthermore, we study the behavior of ADMP-pHF as a function of the electronic inertia tensor and

  10. Structural studies of the molybdenum center of mitochondrial amidoxime reducing component (mARC) by pulsed EPR spectroscopy and 17O-labeling

    PubMed Central

    Rajapakshe, Asha; Astashkin, Andrei V.; Klein, Eric L.; Reichmann, Debora; Mendel, Ralf R.; Bittner, Florian; Enemark, John H.

    2011-01-01

    Mitochondrial amidoxime reducing components (mARC-1 and mARC-2) represent a novel group of Mo containing enzymes in eukaryotes. These proteins form the catalytic part of a three-component enzyme complex known to be responsible for the reductive activation of several N-hydroxylated prodrugs. No X-ray crystal structures are available for these enzymes as yet. Previous biochemical investigation by B. Wahl et al. (J. Biol. Chem. 285 (2010) 37847–37859) has revealed that two of the Mo coordination positions are occupied by sulfur atoms from a pyranopterindithiolate (molybdopterin, MPT) cofactor. In this work, we have used continuous wave and pulsed electron paramagnetic resonance (EPR) and density functional theoretical (DFT) calculations to determine the nature of remaining ligands in the Mo(V) state of the active site of mARC-2. The experiments with samples in D2O have identified the exchangeable equatorial ligand as a hydroxyl group. The experiments on samples in H217O-enriched buffer have shown the presence of a slowly exchangeable axial oxo ligand. The comparison of the experimental 1H and 17O hyperfine interactions with those calculated using DFT has shown that the remaining non-exchangeable equatorial ligand is, most likely, protein-derived, and that the possibility of an equatorial oxo ligand can be excluded. PMID:21916412

  11. Grape Marc Extract-Induced Defense Reactions and Protection against Phytophthora parasitica Are Impaired in NahG Tobacco Plants.

    PubMed

    Benouaret, Razik; Goupil, Pascale

    2015-08-05

    Grape marc extract (GME) acts as an elicitor of plant defense responses. This study analyzed GME-induced plant defense reactions in NahG transgenic tobacco. Leaf infiltration of NahG leaves revealed HR-like reactions with reduced lesions and weak deployment of autofluorescent compounds in the surrounding infiltrated tissues. The β-1,3-glucanase PR2-, endochitinase PR3-, and osmotin PR5-target transcript levels were strongly lowered in NahG leaves, and the mutant failed to accumulate the antimicrobial PR1 transcripts. GME-induced protection against Phytophthora parasitica var. nicotianae (Ppn) was evaluated on tobacco leaves. The antimicrobial properties of GME against Ppn were evidenced using a range of in vitro tests. GME-sprayed wild-type leaves showed reduced infection areas, whereas GME failed to induce a protective effect against Ppn in NahG leaves. The results suggest that GME-induced plant defense reactions in tobacco plants was mediated by salicylic acid (SA) and that GME-induced protection against Ppn could be the combined result of antimicrobial and defense actions.

  12. Removal of pigments from aqueous solution by a calcium alginate-grape marc biopolymer: a kinetic study.

    PubMed

    Perez-Ameneiro, M; Vecino, X; Barbosa-Pereira, L; Cruz, J M; Moldes, A B

    2014-01-30

    In this work, the potential use of a biopolymer based on grape marc entrapped in calcium alginate beads for the removal of pigments from an agro industrial effluent was evaluated. The parameters that affect the pigment adsorption such as pH (3.5-7.0), temperature (10-40°C) and initial pigment concentration (6.9-55.1mg/L) were studied by applying an incomplete factorial design. The dependent variables evaluated consisted of color effluent parameters from CIELAB and Tristimulus system, as well as the concentration of pigments in the wastewater after the adsorption treatment. The most significant independent variables tested were the pigments concentration followed by pH, whereas temperature had a negligible effect on the adsorption process. Moreover, at the optimal operational conditions (pH 3.5 and room temperature) kinetic studies were carried out by applying pseudo-first order, pseudo-second order, Chien-Clayton and intraparticle diffusion models, observing a good agreement between theoretical and experimental results. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Characterization of Satsuma mandarin (Citrus unshiu Marc.) nectar-to-honey transformation pathway using FTIR-ATR spectroscopy.

    PubMed

    Svečnjak, Lidija; Prđun, Saša; Rogina, Josip; Bubalo, Dragan; Jerković, Igor

    2017-10-01

    Samples of Satsuma mandarin (Citrus unshiu Marc.) nectar, honey sac content and honey were analyzed by FTIR-ATR spectroscopy and reference methods. The spectral analysis allowed detection of the major chemical constituents in C. unshiu nectar-to-honey transformation pathway thus providing information on the intensity and location of the compositional changes occurring during this process. The preliminary results showed that in average more than one-third of sugar-related nectar-to-honey conversion takes place directly in the honey sac; the average sugar content (w/w) was 17.93% (nectar), 47.03% (honey sac) and 79.63% (honey). FTIR-ATR results showed great spectral similarity of analyzed honey samples and small degree variations in both sugar and water content in nectar samples. The spectral data revealed distinctive differences in the chemical composition of individual honey sac contents with the most intensive and complex absorption envelope in the spectral region between 1175 and 950cm(-1) (glucose, fructose and sucrose absorption bands). Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Flavonoids from Citrus unshiu Marc. inhibit cancer cell adhesion to endothelial cells by selective inhibition of VCAM-1.

    PubMed

    Jin, Hana; Lee, Won Sup; Yun, Jeong Won; Jung, Ji Hyun; Yi, Sang Mi; Kim, Hye Jung; Choi, Yung Hyun; Kim, Gonsup; Jung, Jin-Myung; Ryu, Chung Ho; Shin, Sung Chul; Hong, Soon Chan

    2013-11-01

    Citrus fruits have been used as edible fruit and a component of traditional medicine for various diseases including cancer since ancient times. Herein, we investigated the anticancer activity of flavonoids of Citrus unshiu Marc. (FCM) focusing on anti-metastatic effects. We prepared FCM and performed experiments using MDA-MB-231 human breast cancer cells. FCM inhibited TNF-induced cancer cell adhesion to human umbilical vein endothelial cells (HUVECs) without showing any toxicity. FCM inhibited the expression of VCAM-1, but not of ICAM-1, on MDA-MB-231 cells as well as HUVECs. FCM inhibited protein kinase C (PKC) phosphorylation, but not Akt phosphorylation. FCM also inhibited cancer cell invasion in a dose-dependent manner, but not MMP-9 expression. In conclusion, this study suggested that FCM inhibits TNF-induced cancer cell adhesion to HUVECs by inhibiting VCAM-1 through inhibition of PKC, providing evidence that FCM have anti-metastatic activity by inhibiting adhesion molecules and invasion on human breast cancer cells.

  15. u d b \\xAF b \\xAF tetraquark resonances with lattice QCD potentials and the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Bicudo, Pedro; Cardoso, Marco; Peters, Antje; Pflaumer, Martin; Wagner, Marc

    2017-09-01

    We study tetraquark resonances with lattice QCD potentials computed for a static b ¯b ¯ pair in the presence of two lighter quarks u d , the Born-Oppenheimer approximation and the emergent wave method. As a proof of concept we focus on the system with isospin I =0 , but consider different relative angular momenta l of the heavy quarks b ¯b ¯. For l =0 a bound state has already been predicted with quantum numbers I (JP)=0 (1+). Exploring various angular momenta we now compute the phase shifts and search for S and T matrix poles in the second Riemann sheet. We predict a tetraquark resonance for l =1 , decaying into two B mesons, with quantum numbers I (JP)=0 (1-) , mass m =10 57 6-4+4 MeV and decay width Γ =11 2-103+90 MeV .

  16. Gas-phase peptide structures unraveled by far-IR spectroscopy: combining IR-UV ion-dip experiments with Born-Oppenheimer molecular dynamics simulations.

    PubMed

    Jaeqx, Sander; Oomens, Jos; Cimas, Alvaro; Gaigeot, Marie-Pierre; Rijs, Anouk M

    2014-04-01

    Vibrational spectroscopy provides an important probe of the three-dimensional structures of peptides. With increasing size, these IR spectra become very complex and to extract structural information, comparison with theoretical spectra is essential. Harmonic DFT calculations have become a common workhorse for predicting vibrational frequencies of small neutral and ionized gaseous peptides. Although the far-IR region (<500 cm(-1)) may contain a wealth of structural information, as recognized in condensed phase studies, DFT often performs poorly in predicting the far-IR spectra of peptides. Here, Born-Oppenheimer molecular dynamics (BOMD) is applied to predict the far-IR signatures of two γ-turn peptides. Combining experiments and simulations, far-IR spectra can provide structural information on gas-phase peptides superior to that extracted from mid-IR and amide A features. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Coherence-Controlled Nonadiabatic Dynamics via State-Space Decomposition: A Consistent Way To Incorporate Ehrenfest and Born-Oppenheimer-Like Treatments of Nuclear Motion.

    PubMed

    Tao, Guohua

    2016-11-03

    Accurately describing nuclear motion is crucial in electronically nonadiabatic dynamics simulations. In this work, a coherence-controlled (CC) approach is proposed based on the mapping between the classical state space and the full electronic matrix and that between the decomposed state space and different nuclear dynamics that allows nuclear motion to properly follow either Ehrenfest dynamics in the coherence domain or Born-Oppenheimer-like dynamics in the single-state domain in a consistent manner. This new method is applied to several benchmark models involving nonadiabatic transitions in two-state or three-state systems, and the obtained results are in excellent agreement with exact quantum calculations. As a generalization of the recently developed symmetrical quasiclassical approach and the augmented image (AI) version of the multistate trajectory approach, the proposed method is extremely efficient and numerically stable. Therefore, it has great potential for implementation in nonadiabatic molecular dynamics simulations for realistic complex systems, such as materials and biological molecules.

  18. The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak Csbnd H⋯Odbnd C hydrogen bonds

    NASA Astrophysics Data System (ADS)

    Brela, Mateusz Z.; Boczar, Marek; Wójcik, Marek J.; Sato, Harumi; Nakajima, Takahito; Ozaki, Yukihiro

    2017-06-01

    In this letter we present results of study of weak Csbnd H⋯Odbnd C hydrogen bonds of crystalline poly-(R)-3-hydroxybutyrate (PHB) by using Born-Oppenheimer molecular dynamics. The polymeric structure and IR spectra of PHB result from the presence of the weak hydrogen bonds. We applied the post-molecular dynamics analysis to consider a Cdbnd O motion as indirectly involved in the hydrogen bonds. Quantization of the nuclear motion of the oxygens was done to perform detailed analysis of the strength and properties of the Cdbnd O bands involved in the weak hydrogen bonds. We have also shown the dynamic character of the weak hydrogen bond interactions.

  19. Vibrational energy relaxation of the amide I mode of N-methylacetamide in D₂O studied through Born-Oppenheimer molecular dynamics.

    PubMed

    Farag, Marwa H; Bastida, Adolfo; Ruiz-López, Manuel F; Monard, Gérald; Ingrosso, Francesca

    2014-06-12

    The vibrational relaxation of the amide I mode of deuterated N-methylacetamide in D2O solution is studied through nonequilibrium simulations using the semiempirical Born-Oppenheimer molecular dynamics (SEBOMD) approach to describe the whole solute-solvent system. Relaxation pathways and lifetimes are determined using the instantaneous normal mode (INM) analysis. The relaxation of the amide I mode is characterized by three different time scales; most of the excess energy (80%) is redistributed through intramolecular vibrational energy redistribution processes, with a smaller contribution (20%) of intermolecular energy flowing into the solvent. The amide II mode is found to contribute modestly (7%) to the relaxation mechanism. The amide I mode and the total vibrational energy decay curves obtained using SEBOMD and INM are in satisfactory agreement with the experimental measurements.

  20. Separating expansion from contraction in spherically symmetric models with a perfect fluid: Generalization of the Tolman-Oppenheimer-Volkoff condition and application to models with a cosmological constant

    SciTech Connect

    Mimoso, Jose P.; Le Delliou, Morgan; Mena, Filipe C.

    2010-06-15

    We investigate spherically symmetric perfect-fluid spacetimes and discuss the existence and stability of a dividing shell separating expanding and collapsing regions. We perform a 3+1 splitting and obtain gauge invariant conditions relating the intrinsic spatial curvature of the shells to the Misner-Sharp mass and to a function of the pressure that we introduce and that generalizes the Tolman-Oppenheimer-Volkoff equilibrium condition. We find that surfaces fulfilling those two conditions fit, locally, the requirements of a dividing shell, and we argue that cosmological initial conditions should allow its global validity. We analyze the particular cases of the Lemaitre-Tolman-Bondi dust models with a cosmological constant as an example of a cold dark matter model with a cosmological constant ({Lambda}-CDM model) and its generalization to contain a central perfect-fluid core. These models provide simple but physically interesting illustrations of our results.

  1. Going Beyond the Point Nucleus Approximation to Satisfy the Hellmann-Feynman Theorem: Born-Oppenheimer { {H}}_{2}^{{\\varvec{+}}} in the Ground State

    NASA Astrophysics Data System (ADS)

    Gutlé, Claudine

    2017-05-01

    Incomplete spaces are investigated for solving the Schrödinger equation under the Born-Oppenheimer approximation. It is shown that the Hellmann-Feynman theorem cannot be used for computing the electronic force exerted on a nucleus, when a variational wavefunction with floating centers is used, if multicenter polynomial components are added in order to describe the polarization effects through the chemical bond. This is because the minimum of the potential energy surface is not a stationary point in the direction of the float parameter. Such a failure can be fixed by considering a molecular model with finite size nuclei, as defined herein. The classical electronic force is computed for that model, as compared with the standard point charge approximation, and it is applied to the { {H}_2}^+ molecular ion. As a result, the former model is found more accurate by several orders of magnitude.

  2. Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

    SciTech Connect

    Ludena, E. V.; Echevarria, L.; Lopez, X.; Ugalde, J. M.

    2012-02-28

    We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

  3. Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

    NASA Astrophysics Data System (ADS)

    Ludeña, E. V.; Echevarría, L.; Lopez, X.; Ugalde, J. M.

    2012-02-01

    We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

  4. Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study

    PubMed Central

    Wu, Ruibo; Hu, Po; Wang, Shenglong; Cao, Zexing; Zhang, Yingkai

    2009-01-01

    Abstracs The different coordination modes and fast ligand exchange of zinc coordination has been suggested to be one key catalytic feature of the zinc ion which makes it an invaluable metal in biological catalysis. However, partly due to the well known difficulties for zinc to be characterized by spectroscopy methods, evidence for dynamic nature of the catalytic zinc coordination has so far mainly been indirect. In this work, Born-Oppenheimer ab initio QM/MM molecular dynamics simulation has been employed, which allows for a first-principle description of the dynamics of the metal active site while properly including effects of the heterogeneous and fluctuating protein environment. Our simulations have provided direct evidence regarding inherent flexibility of the catalytic zinc coordination shell in Thermolysin (TLN) and Histone Deacetylase 8 (HDAC8). We have observed different coordination modes and fast ligand exchange during the picosecond's time-scale. For TLN, the coordination of the carboxylate group of Glu166 to Zinc is found to continuously change between monodentate and bidentate manner dynamically; while for HDAC8, the flexibility mainly comes from the coordination to a non-amino-acid ligand. Such distinct dynamics in the zinc coordination shell between two enzymes suggests that the catalytic role of Zinc in TLN and HDAC8 is likely to be different in spite of the fact that both catalyze the hydrolysis of amide bond. Meanwhile, considering that such Born-Oppenheimer ab initio QM/MM MD simulations are very much desired but are widely considered to be too computationally expensive to be feasible, our current study demonstrates the viability and powerfulness of this state-of-the-art approach in simulating metalloenzymes. PMID:20161624

  5. Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: non-uniqueness of density-derived molecular structure.

    PubMed

    Ludeña, E V; Echevarría, L; Lopez, X; Ugalde, J M

    2012-02-28

    We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

  6. The paradox of drowned reefs: A Caribbean example mapped using SeaMARC II side-scan sonar

    SciTech Connect

    Grote, D.; Mann, P. )

    1990-05-01

    Three models for the drowning of carbonate platforms and associated fringing coral reefs include (1) rapid submergence below the euphotic zone by tectonic subsidence and sea level rise; (2) excess nutrients in the water; and (3) burial by prograding marine siliclastic sediments. To examine these mechanisms on a regional scale, the authors mapped drowned barrier reef tracts around the active carbonate banks of the Nicaraguan Rise using SeaMARC II sidescan sonar, 3.5 KHz, and digital single channel reflection techniques. The reef tracts exhibited high sonar backscatter and were prominently displayed on sidescan images. Characteristic features of the reef tracts include (1) uneroded and slightly sinuous mounds that crop out on the sea floor and closely following bathymetric contours; (2) reef mounds that typically occur in stairstep sets of two to three terraces; (3) water depths at the crest of the reef mounds that range from 1,050 to 1,500 m; and (4) reef mounds that extend for 1,200 km around the base of the slope (depth 1,300 m) of an active carbonate platform in a moderately active, intraplate setting (Pedro Bank) and along the crest of a submerged fault block in a highly active, interplate setting (Bay Islands Ridge, ridge crest depth at 1,600 m). Because these newly discovered reef tracts have not been dredged, their ages and compositions remain unknown. Based on the observed sea floor outcrop, regional extent, and approximate correlation in water depth of the reef tracts, mechanisms 1 and 2 appear to be the most likely drowning mechanisms.

  7. Absorption, storage and distribution of β-cryptoxanthin in rat after chronic administration of Satsuma mandarin (Citrus unshiu MARC.) juice.

    PubMed

    Sugiura, Minoru; Ogawa, Kazunori; Yano, Masamichi

    2013-01-01

    Fruits and vegetables contain numerous antioxidants, such as carotenoids. Recent epidemiologic studies have demonstrated that a high dietary consumption of fruit and vegetables rich in carotenoids or with high serum carotenoid concentrations results in lower risks of certain cancers, diabetes, and cardiovascular disease. These results indicate that absorbed carotenoids are stored in various organs. Previously, we found that β-cryptoxanthin, found especially in Satsuma mandarin (Citrus unshiu MARC.), is easily absorbed and can also survive for a relatively long time in the human body; however, little is known about the absorption, storage, and tissue distribution of β-cryptoxanthin. In this study, we measured serum and the content of β-cryptoxanthin in several rat tissues after chronic ingestion of Satsuma mandarin extract rich in β-cryptoxanthin. Rats were fed a standard commercial diet containing Satsuma mandarin extract (containing β-cryptoxanthin at 11.7 mg/kg diet) for eight weeks. After 3 h of fasting, serum, liver, spleen, kidney, lung, heart, testis, brain, and epididymal fat were collected. The concentrations of β-cryptoxanthin in serum and tissues were evaluated by high-performance liquid chromatography. There was a wide range in the tissue levels of β-cryptoxanthin; liver had the greatest value, with 1265.3 ng/g tissue, followed by spleen, kidney, lung, heart, brain, and testis. Epididymal fat had the lowest value, with 6.99 ng/g tissue. β-Cryptoxanthin was also detected in serum in a concentration of 5.76 ng/mL. These results indicate that β-cryptoxanthin is easily absorbed and accumulated in several organs.

  8. Accurate analytic potential and Born-Oppenheimer breakdown functions for MgH and MgD from a direct-potential-fit data analysis.

    PubMed

    Henderson, Robert D E; Shayesteh, Alireza; Tao, Jason; Haugen, Carl C; Bernath, Peter F; Le Roy, Robert J

    2013-12-19

    New high-resolution visible Fourier transform emission spectra of the A (2)Π → X (2)Σ(+) and B' (2)Σ(+) → X (2)Σ(+) systems of (24)MgD and of the B' (2)Σ(+) → X (2)Σ(+) systems of (25,26)MgD and (25,26)MgH have been combined with earlier results for (24)MgH in a multi-isotopologue direct-potential-fit analysis to yield improved analytic potential energy and Born-Oppenheimer breakdown functions for the ground X (2)Σ(+) state of MgH. Vibrational levels of the ground state of (24)MgD were observed up to v" = 15, which is bound by only 30.6 ± 0.10 cm(-1). Including deuteride and minor magnesium isotopologue data allowed us also to determine the adiabatic Born-Oppenheimer breakdown effects in this molecule. The fitting procedure used the recently developed Morse/Long-Range (MLR) potential energy function, whose asymptotic behavior incorporates the correct inverse-power form. A spin-splitting radial correction function to take account of the (2)Σ spin-rotation interaction was also determined. Our refined value for the ground-state dissociation energy of the dominant isotopologue ((24)MgH) is D(e) = 11,104.25 ± 0.8 cm (-1), in which the uncertainty also accounts for the model dependence of the fitted D(e) values for a range of physically acceptable fits. We were also able to determine the marked difference in the well depths of (24)MgH and (24)MgD (with the deuteride potential curve being 7.58 ± 0.30 cm(-1) deeper than that of the hydride) as well as smaller well-depth differences for the minor (25,26)Mg isotopologues. This analytic potential function also predicts that the highest bound level of (24)MgD is v" = 16 and that it is bound by only 2.73 ± 0.10 cm(-1).

  9. Metagenomic analysis of the microbial community in fermented grape marc reveals that Lactobacillus fabifermentans is one of the dominant species: insights into its genome structure.

    PubMed

    Campanaro, Stefano; Treu, Laura; Vendramin, Veronica; Bovo, Barbara; Giacomini, Alessio; Corich, Viviana

    2014-07-01

    Grape marc used for the production of distilled beverages undergoes prolonged storage which allows alcoholic fermentation to occur. Harsh conditions including low pH, limited oxygen and nutrients, temperature fluctuations, and high ethanol concentrations imposed by that environment create a strong selective pressure on microorganisms. A detailed characterization of the bacterial community during two time points of the fermentation process was performed using high-throughput sequencing of the V3-V6 16S rDNA hypervariable regions. The results revealed a marked reduction in the number of bacterial species after 30 days of incubation and made it possible to identify those species that are able to grow in that extreme environment. The genome sequence of Lactobacillus fabifermentans, one of the dominant species identified, was then analyzed using shotgun sequencing and comparative genomics. The results revealed that it is one of the largest genomes among the Lactobacillus sequenced and is characterized by a large number of genes involved in carbohydrate utilization and in the regulation of gene expression. The genome was shaped through a large number of gene duplication events, while lateral gene transfer contributed to a lesser extent with respect to other Lactobacillus species. According to genomic analysis, its carbohydrate utilization pattern and ability to form biofilm are the main genetic traits linked to the adaptation the species underwent permitting it to grow in fermenting grape marc.

  10. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

    NASA Astrophysics Data System (ADS)

    Holka, Filip; Szalay, Péter G.; Fremont, Julien; Rey, Michael; Peterson, Kirk A.; Tyuterev, Vladimir G.

    2011-03-01

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm-1 for LiH and ˜3 cm-1 for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ˜1 cm-1. These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  11. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.

    PubMed

    Herbert, John M; Head-Gordon, Martin

    2004-12-15

    A dynamical extension of the "curvy-steps" approach to linear-scaling self-consistent field calculations is presented, which yields an extended-Lagrangian formulation of ab initio molecular dynamics. An exponential parametrization of the one-electron density matrix, expressed in terms of atom-centered Gaussian basis functions, facilitates propagation along the manifold of density matrices in a geometrically correct fashion that automatically enforces idempotency constraints. The extended Lagrangian itself is constraint free, thus neither density matrix purification nor expensive, iterative solution for Lagrange multipliers is required. Propagation is highly efficient, and time steps compare favorably to those used in Car-Parrinello molecular dynamics simulations. The behavior of the method, especially with regard to the maintenance of adiabatic decoupling of nuclei and electrons, is examined for a sequence of diatomic molecules, and comparison is made to trajectories propagated on the converged Born-Oppenheimer surface. Certain claims to the contrary notwithstanding, our results demonstrate that vibrational frequencies may depend on the value of the fictitious mass parameter, even in an atom-centered basis. Light-atom stretching frequencies can be significantly redshifted, even when the nuclear and electronic energy scales are well separated. With a sufficiently small fictitious mass and a short time step, accurate frequencies can be obtained; we characterize appropriate values of these parameters for a wide range of vibrational frequencies.

  12. Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.

    PubMed

    Andermatt, Samuel; Cha, Jinwoong; Schiffmann, Florian; VandeVondele, Joost

    2016-07-12

    In this work, methods for the efficient simulation of large systems embedded in a molecular environment are presented. These methods combine linear-scaling (LS) Kohn-Sham (KS) density functional theory (DFT) with subsystem (SS) DFT. LS DFT is efficient for large subsystems, while SS DFT is linear scaling with a smaller prefactor for large sets of small molecules. The combination of SS and LS, which is an embedding approach, can result in a 10-fold speedup over a pure LS simulation for large systems in aqueous solution. In addition to a ground-state Born-Oppenheimer SS+LS implementation, a time-dependent density functional theory-based Ehrenfest molecular dynamics (EMD) using density matrix propagation is presented that allows for performing nonadiabatic dynamics. Density matrix-based EMD in the SS framework is naturally linear scaling and appears suitable to study the electronic dynamics of molecules in solution. In the LS framework, linear scaling results as long as the density matrix remains sparse during time propagation. However, we generally find a less than exponential decay of the density matrix after a sufficiently long EMD run, preventing LS EMD simulations with arbitrary accuracy. The methods are tested on various systems, including spectroscopy on dyes, the electronic structure of TiO2 nanoparticles, electronic transport in carbon nanotubes, and the satellite tobacco mosaic virus in explicit solution.

  13. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.

    PubMed

    Holka, Filip; Szalay, Péter G; Fremont, Julien; Rey, Michael; Peterson, Kirk A; Tyuterev, Vladimir G

    2011-03-07

    High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm(-1) for LiH and ∼3 cm(-1) for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ∼1 cm(-1). These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH.

  14. A comparison of two types of explicitly correlated Gaussian functions for non-Born-Oppenheimer molecular calculations using a model potential

    NASA Astrophysics Data System (ADS)

    Formanek, Martin; Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2014-10-01

    A new functional form of the explicitly correlated Gaussian-type functions (later called Gaussians or ECGs) for performing non-Born-Oppenheimer (BO) calculations of molecular systems with an arbitrary number of nuclei is presented. In these functions, the exponential part explicitly depends on all interparticle distances and the preexponential part depends only on the distances between the nuclei. The new Gaussians are called sin/cos-Gaussians and their preexponential part is a product of sin and/or cos factors. The effectiveness of the new Gaussians in describing non-BO pure vibrational states is investigated by comparing them with rm-Gaussians containing preexponential multipliers in the form of non-negative powers of internuclear distances (the internuclear distance in the diatomic case). The testing is performed for a diatomic system with the nuclei interacting through a Morse potential. It shows that the new sin/cos-Gaussian basis set is capable of providing equally accurate results as obtained with the rm-Gaussians. However, especially for lower vibrational states, more sin/cos-Gaussians are needed to reach a similar accuracy level as obtained with the rm-Gaussians. Implementation of the sin/cos-Gaussians in non-BO calculations of diatomic and, in particular, of triatomic systems, which will follow, will provide further assessment of the efficiency of the new functions.

  15. Pure rotational spectra of PbSe and PbTe: potential function, Born-Oppenheimer breakdown, field shift effect and magnetic shielding.

    PubMed

    Giuliano, Barbara M; Bizzocchi, Luca; Cooke, Stephen; Banser, Deike; Hess, Mareike; Fritzsche, Juliane; Grabow, Jens-Uwe

    2008-04-21

    The pure rotational spectra of 41 isotopic species of PbSe and PbTe have been measured in their X 1Sigma+ electronic state with a resonator pulsed-jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of suitable target rods and stabilised in supersonic jets of noble gas. Global multi-isotopologue analyses yielded spectroscopic Dunham parameters Y01, Y11, Y21, Y31, Y02, and Y12 for both species, as well as effective Born-Oppenheimer breakdown (BOB) coefficients delta01 for Pb, Se and Te. Unusual large values of the BOB parameters for Pb have been rationalized in terms of finite nuclear size (field shift) effect. A direct fit of the same data sets to an appropriate radial Hamiltonian yielded analytic potential energy functions and BOB radial functions for the X 1Sigma+ electronic state of both PbSe and PbTe. Additionally, the magnetic hyperfine interactions produced by the uneven mass number A nuclei 207Pb, 77Se, 123Te, and 125Te were observed, yielding first determinations of the corresponding nuclear spin-rotation coupling constants.

  16. Exact, Born-Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

    NASA Astrophysics Data System (ADS)

    Roncero, O.; de Lara-Castells, M. P.; Delgado-Barrio, G.; Villarreal, P.; Stoecklin, T.; Voronin, A.; Rayez, J. C.

    2008-04-01

    Helium clusters doped with diatomic molecules, HeN-BC, have been recently studied by means of a quantum-chemistry-like approach. The model treats He atoms as "electrons" and dopants as "nuclei" in standard electronic structure calculations. Due to the large mass difference between He atoms and electrons, and to the replacement of Coulomb interactions by intermolecular potentials, it is worth assessing up to what extent are the approximations involved in this model, i.e., decoupling of the BC rotation from the He-atom orbital angular momenta and Born-Oppenheimer separation of the BC stretch versus the He motions, accurate enough. These issues have been previously tackled elsewhere for the He24-Br2(X) system, which contains a heavy dopant [Roncero et al., Int. J. Quantum Chem. 107, 2756 (2007)]. Here, we consider a similar cluster but with a much lighter dopant such as N2(X). Although the model does not provide the correct energy levels for the cluster, positions and intensities of the main detectable lines of the vibrotational Raman spectrum at low temperature are accurately reproduced.

  17. Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p-Nitroaniline in Supercritical CO2.

    PubMed

    Cabral, Benedito J Costa; Rivelino, Roberto; Coutinho, Kaline; Canuto, Sylvio

    2015-07-02

    The structure and dynamics of p-nitroaniline (PNA) in supercritical CO2 (scCO2) at T = 315 K and ρ = 0.81 g cm(-3) are investigated by carrying out Born-Oppenheimer molecular dynamics, and the electronic absorption spectrum in scCO2 is determined by time dependent density functional theory. The structure of the PNA-scCO2 solution illustrates the role played by Lewis acid-base (LA-LB) interactions. In comparison with isolated PNA, the ν(N-O) symmetric and asymmetric stretching modes of PNA in scCO2 are red-shifted by -17 and -29 cm(-1), respectively. The maximum of the charge transfer (CT) absorption band of PNA in scSCO2 is at 3.9 eV, and the predicted red-shift of the π → π* electronic transition relative to the isolated gas-phase PNA molecule reproduces the experimental value of -0.35 eV. An analysis of the relationship between geometry distortions and excitation energies of PNA in scCO2 shows that the π → π* CT transition is very sensitive to changes of the N-O bond distance, strongly indicating a correlation between vibrational and electronic solvatochromism driven by LA-LB interactions. Despite the importance of LA-LB interactions to explain the solvation of PNA in scCO2, the red-shift of the CT band is mainly determined by electrostatic interactions.

  18. Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential Born-Oppenheimer molecular dynamics/quantum mechanics approach.

    PubMed

    Galamba, Nuno; Mata, Ricardo A; Cabral, Benedito J Costa

    2009-12-31

    A sequential molecular dynamics/quantum mechanics approach is applied to investigate the electronic excitation of Cl(-) in liquid water and in a water cluster. Time-dependent density functional theory (TDDFT) and equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) are used to calculate the excitation energies from Born-Oppenheimer molecular dynamics configurations. The selected configurations include a quantum system with the Cl(-) anion and a number of explicit water molecules (n(w)) as well as an embedding background defined by fractional point charges on the remaining water molecules. Our results indicate that for both the liquid and the cluster environments the excited electron is delocalized on the hydrogen atoms of the first hydration shell and in a nearby cavity. Convergence of the charge-transfer-to-solvent (CTTS) energy with the number of water molecules is observed for a quantum system embedded in the polarizing charge background for n(w) > or = 3. Furthermore, we find that the CTTS energy of Cl(-) in both solution and cluster environments is very similar. The predicted CTTS energy threshold for the ionic solution (approximately 6.6 +/- 0.3 eV) is in good agreement with experiment (6.8 and 7.1 eV).

  19. Study of energy transfer by different light curing units into a class III restoration as a function of tilt angle and distance, using a MARC Patient Simulator (PS).

    PubMed

    Konerding, Katharina L; Heyder, Markus; Kranz, Stefan; Guellmar, Andre; Voelpel, Andrea; Watts, David C; Jandt, Klaus D; Sigusch, Bernd W

    2016-05-01

    The MARC Patient Simulator (MARC PS) enables researchers to observe the influence of handling errors on the radiant exposure that is delivered by light curing units (LCUs). Changes in the tilt angle and distance of the light guide exit face in relation to the surface of the composite increment have a distinct effect on the total amount of light delivered during polymerization and may cause insufficient conversion of the material. Therefore, the aim of the present study was to determine the influence of the tilt angle and distance of irradiance on the efficiency of light application by recording the total amount of energy using the anterior tooth sensor of the MARC PS. The influence of the tilt angle and distance of the light guide to the sensor surface on the delivered radiant exposure was examined for three different LCUs (Celalux 2 [C2], Bluephase [BP] and Translux Powerblue [TPB]). The measurements were performed for 20 s each with five different tilt angles (α=0°, 5°, 10°, 15°, 20°) and nine different distances (L=1, 2, 3, 4, 5, 6, 7, 8, 9 mm). For all LCUs, a distinct influence of the tilt angle on the delivered amount of fluence was found. At 0° tilt the C2 delivered a total light energy of 38.55 J/cm(2). By increasing the tilt of the light guide the amount of energy applied significantly decreased. At 20° tilt a reduction by 31.2% of the original light fluence was recorded. However, the C2 was the most powerful LCU measured. Even under optimum measurement conditions, the BP delivered a fluence of only 14.8 J/cm(2). At a tilt angle of 20°, though, the light sensor still registered 92.7% of the original output power. Under the same conditions, the TPB delivered 81.4%. With increasing distance of the light guide exit face to the surface of the sensor all LCUs showed a significant loss in delivered light energy. At a distance of 2mm the C2 showed a reduction by 46.7%, whereas total fluence of BP and TPB were reduced by 3.8% and 4.8%, respectively. The

  20. Bad-good constraints on a polarity correspondence account for the spatial-numerical association of response codes (SNARC) and markedness association of response codes (MARC) effects.

    PubMed

    Leth-Steensen, Craig; Citta, Richie

    2016-01-01

    Performance in numerical classification tasks involving either parity or magnitude judgements is quicker when small numbers are mapped onto a left-sided response and large numbers onto a right-sided response than for the opposite mapping (i.e., the spatial-numerical association of response codes or SNARC effect). Recent research by Gevers et al. [Gevers, W., Santens, S., Dhooge, E., Chen, Q., Van den Bossche, L., Fias, W., & Verguts, T. (2010). Verbal-spatial and visuospatial coding of number-space interactions. Journal of Experimental Psychology: General, 139, 180-190] suggests that this effect also arises for vocal "left" and "right" responding, indicating that verbal-spatial coding has a role to play in determining it. Another presumably verbal-based, spatial-numerical mapping phenomenon is the linguistic markedness association of response codes (MARC) effect whereby responding in parity tasks is quicker when odd numbers are mapped onto left-sided responses and even numbers onto right-sided responses. A recent account of both the SNARC and MARC effects is based on the polarity correspondence principle [Proctor, R. W., & Cho, Y. S. (2006). Polarity correspondence: A general principle for performance of speeded binary classification tasks. Psychological Bulletin, 132, 416-442]. This account assumes that stimulus and response alternatives are coded along any number of dimensions in terms of - and + polarities with quicker responding when the polarity codes for the stimulus and the response correspond. In the present study, even-odd parity judgements were made using either "left" and "right" or "bad" and "good" vocal responses. Results indicated that a SNARC effect was indeed present for the former type of vocal responding, providing further evidence for the sufficiency of the verbal-spatial coding account for this effect. However, the decided lack of an analogous SNARC-like effect in the results for the latter type of vocal responding provides an important

  1. Factors associated with false-negative cardiovascular magnetic resonance perfusion studies: A Clinical evaluation of magnetic resonance imaging in coronary artery disease (CE-MARC) substudy.

    PubMed

    Kidambi, Ananth; Sourbron, Steven; Maredia, Neil; Motwani, Manish; Brown, Julia M; Nixon, Jane; Everett, Colin C; Plein, Sven; Greenwood, John P

    2016-03-01

    To examine factors associated with false-negative cardiovascular magnetic resonance (MR) perfusion studies within the large prospective Clinical Evaluation of MR imaging in Coronary artery disease (CE-MARC) study population. Myocardial perfusion MR has excellent diagnostic accuracy to detect coronary heart disease (CHD). However, causes of false-negative MR perfusion studies are not well understood. CE-MARC prospectively recruited patients with suspected CHD and mandated MR, myocardial perfusion scintigraphy, and invasive angiography. This subanalysis identified all patients with significant coronary stenosis by quantitative coronary angiography (QCA) and MR perfusion (1.5T, T1 -weighted gradient echo), using the original blinded image read. We explored patient and imaging characteristics related to false-negative or true-positive MR perfusion results, with reference to QCA. Multivariate regression analysis assessed the likelihood of false-negative MR perfusion according to four characteristics: poor image quality, triple-vessel disease, inadequate hemodynamic response to adenosine, and Duke jeopardy score (angiographic myocardium-at-risk score). In all, 265 (39%) patients had significant angiographic disease (mean age 62, 79% male). Thirty-five (5%) had false-negative and 230 (34%) true-positive MR perfusion. Poor MR perfusion image quality, triple-vessel disease, and inadequate hemodynamic response were similar between false-negative and true-positive groups (odds ratio, OR [95% confidence interval, CI]: 4.1 (0.82-21.0), P = 0.09; 1.2 (0.20-7.1), P = 0.85, and 1.6 (0.65-3.8), P = 0.31, respectively). Mean Duke jeopardy score was significantly lower in the false-negative group (2.6 ± 1.7 vs. 5.4 ± 3.0, OR 0.34 (0.21-0.53), P < 0.0001). False-negative cardiovascular MR perfusion studies are uncommon, and more common in patients with lower angiographic myocardium-at-risk. In CE-MARC, poor image quality, triple-vessel disease, and inadequate

  2. Cost-effectiveness of cardiovascular magnetic resonance in the diagnosis of coronary heart disease: an economic evaluation using data from the CE-MARC study.

    PubMed

    Walker, Simon; Girardin, François; McKenna, Claire; Ball, Stephen G; Nixon, Jane; Plein, Sven; Greenwood, John P; Sculpher, Mark

    2013-06-01

    To evaluate the cost-effectiveness of diagnostic strategies for coronary heart disease (CHD) derived from the CE-MARC study. Cost-effectiveness analysis using a decision analytic model to compare eight strategies for the diagnosis of CHD. Secondary care out-patients (Cardiology Department). Patients referred to cardiologists for the further evaluation of symptoms thought to be angina pectoris. Eight different strategies were considered, including different combinations of exercise treadmill testing (ETT), single-photon emission CT (SPECT), cardiovascular magnetic resonance (CMR) and coronary angiography (CA). Costs expressed as UK sterling in 2010-2011 prices and health outcomes in quality-adjusted life-years (QALYs). The time horizon was 50 years. Based on the characteristics of patients in the CE-MARC study, only two strategies appear potentially cost-effective for diagnosis of CHD, both including CMR. The choice is between two strategies: one in which CMR follows a positive or inconclusive ETT, followed by CA if CMR is positive or inconclusive (Strategy 3 in the model); and the other where CMR is followed by CA if CMR is positive or inconclusive (Strategy 5 in the model). The more cost-effective of these two rests on the threshold cost per QALY gained below which health systems define an intervention as cost-effective. Strategy 3 appears cost-effective at the lower end of the threshold range used in the UK (£20 000 per QALY gained), while Strategy 5 appears cost-effective at the higher end of the threshold range (£30 000 per QALY). The results are robust to various sources of uncertainty although prior likelihood of CHD requiring revascularisation and the rate at which false negative patients are eventually appropriately identified do impact upon the results. The CE-MARC study showed that CMR had superior diagnostic accuracy to SPECT and concluded that CMR should be more widely used in the investigation of patients with CHD. The economic evaluation results

  3. Joint M3 and Diviner Analysis of the Mineralogy, Glass Composition, and Country Rock Content of Pyroclastic Deposits in Oppenheimer Crater

    NASA Technical Reports Server (NTRS)

    Bennett, Kristen A.; Horgan, Briony H. N.; Greenhagen, Benjamin T.; Allen, Carlton C.; Paige, David A.; Bell, James F., III

    2013-01-01

    Here we present our analysis of the near- and mid-infrared spectral properties of pyroclastic deposits within the floor fractured Oppenheimer Crater that are hypothesized to be Vulcanian in origin. These are the first results of our global study of lunar pyroclastic deposits aimed at constraining the range of eruption processes on the Moon. In the near-infrared, we have employed a new method of spectral analysis developed in Horgan et al. (2013) of the 1 ?m iron absorption band in Chandrayaan-1 Moon Mineralogy Mapper (M3) spectra. By analyzing both the position and shape of the 1 ?m band we can detect and map the distribution of minerals, glasses, and mixtures of these phases in pyroclastic deposits. We are also using mid-infrared spectra from the Lunar Reconnaissance Orbiter Diviner Lunar Radiometer Experiment to develop 200 m/pixel Christiansen Feature (CF) maps, which correlate with silica abundance. One of the benefits of using CF maps for analysis of pyroclastic deposits is that they can be used to detect silicic country rock that may have been emplaced by Vulcanian-style eruptions, and are sensitive to iron abundance in glasses, neither of which is possible in the near-infrared. M3 analysis reveals that the primary spectral endmembers are low-calcium pyroxene and iron-bearing glass, with only minor high-calcium pyroxene, and no detectable olivine. The large deposit in the south shows higher and more extensive glass concentrations than the surrounding deposits. We interpret the M3 spectra of the pyroclastic deposits as indicating a mixture of low-calcium pyroxene country rock and juvenile glass, and no significant olivine. Analysis of Diviner CF maps of the Oppenheimer crater floor indicates an average CF value of 8.16, consistent with a mixture of primarily plagioclase and some pyroxene. The average CF values of the pyroclastic deposits range from 8.31 in the SW to 8.24 in the SE. Since CF values within the deposits are as high as 8.49, the lower average CF

  4. Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr.

    PubMed

    Coutinho, Nayara D; Aquilanti, Vincenzo; Silva, Valter H C; Camargo, Ademir J; Mundim, Kleber C; de Oliveira, Heibbe C B

    2016-07-14

    Among four-atom processes, the reaction OH + HBr → H2O + Br is one of the most studied experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a marked decrease of the rate constant as the temperature increases, which has intrigued theoreticians for a long time. Recently, salient features of the potential energy surface have been characterized and most kinetic aspects can be considered as satisfactorily reproduced by classical trajectory simulations. Motivation of the work reported in this paper is the investigation of the stereodirectional dynamics of this reaction as the prominent reason for the peculiar kinetics: we started in a previous Letter ( J. Phys. Chem. Lett. 2015 , 6 , 1553 - 1558 ) a first-principles Born-Oppenheimer "canonical" molecular dynamics approach. Trajectories are step-by-step generated on a potential energy surface quantum mechanically calculated on-the-fly and are thermostatically equilibrated to correspond to a specific temperature. Here, refinements of the method permitted a major increase of the number of trajectories and the consideration of four temperatures -50, +200, +350, and +500 K, for which the sampling of initial conditions allowed us to characterize the stereodynamical effect. The role is documented of the adjustment of the reactants' mutual orientation to encounter the entrance into the "cone of acceptance" for reactivity. The aperture angle of this cone is dictated by a range of directions of approach compatible with the formation of the specific HOH angle of the product water molecule; and consistently the adjustment is progressively less effective the higher the kinetic energy. Qualitatively, this emerging picture corroborates experiments on this reaction, involving collisions of aligned and oriented molecular beams, and covering a range of energies higher than the thermal ones. The extraction of thermal rate constants from this molecular dynamics approach is discussed and the systematic

  5. Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections.

    PubMed

    Liévin, J; Demaison, J; Herman, M; Fayt, A; Puzzarini, C

    2011-02-14

    The equilibrium structure of acetylene (also named ethyne) has been reinvestigated to resolve the small discrepancies noted between different determinations. The size of the system as well as the large amount of available experimental data provides the quite unique opportunity to check the magnitude and relevance of various contributions to equilibrium structure as well as to verify the accuracy of experimental results. With respect to pure theoretical investigation, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, inclusion of core correlation effects as well as relativistic and diagonal Born-Oppenheimer corrections. In particular, it is found that the extrapolation to the complete basis set limit, the inclusion of higher excitations in the electronic-correlation treatment and the relativistic corrections are of the same order of magnitude. It also appears that a basis set as large as a core-valence quintuple-zeta set is required for accurately accounting for the inner-shell correlation contribution. From a pure experimental point of view, the equilibrium structure has been determined using very accurate rotational constants recently obtained by a "global analysis" (that is to say that all non-negligible interactions are explicitly included in the Hamiltonian matrix) of rovibrational spectra. Finally, a semi-experimental equilibrium structure (where the equilibrium rotational constants are obtained from the experimental ground state rotational constants and computed rovibrational corrections) has been obtained from the available experimental ground-state rotational constants for ten isotopic species corrected for computed vibrational corrections. Such a determination led to the revision of the ground-state rotational constants of two isotopologues, thus showing that structural determination is a good method to identify

  6. Born-Oppenheimer Molecular Dynamics Study on Proton Dynamics of Strong Hydrogen Bonds in Aspirin Crystals, with Emphasis on Differences between Two Crystal Forms.

    PubMed

    Brela, Mateusz Z; Wójcik, Marek J; Witek, Łukasz J; Boczar, Marek; Wrona, Ewa; Hashim, Rauzah; Ozaki, Yukihiro

    2016-04-28

    In this study, the proton dynamics of hydrogen bonds for two forms of crystalline aspirin was investigated by the Born-Oppenheimer molecular dynamics (BOMD) method. Analysis of the geometrical parameters of hydrogen bonds using BOMD reveals significant differences in hydrogen bonding between the two crystalline forms of aspirin, Form I and Form II. Analysis of the trajectory for Form I shows spontaneous proton transfer in cyclic dimers, which is absent in Form II. Quantization of the O-H stretching modes allows a detailed discussion on the strength of hydrogen-bonding interactions. The focal point of our study is examination of the hydrogen bond characteristics in the crystal structure and clarification of the influence of hydrogen bonding on the presence of the two crystalline forms of aspirin. In the BOMD method, thermal motions were taken into account. Solving the Schrödinger equation for the snapshots of 2D proton potentials, extracted from MD, gives the best agreement with IR spectra. The character of medium-strong hydrogen bonds in Form I of aspirin was compared with that of weaker hydrogen bonds in aspirin Form II. Two proton minima are present in the potential function for the hydrogen bonds in Form I. The band contours, calculated by using one- and two-dimensional O-H quantization, reflect the differences in the hydrogen bond strengths between the two crystalline forms of aspirin, as well as the strong hydrogen bonding in the cyclic dimers of Form I and the medium-strong hydrogen bonding in Form II.

  7. Comparative Study on the Hypoglycemic and Antioxidative Effects of Fermented Paste (Doenjang) Prepared from Soybean and Brown Rice Mixed with Rice Bran or Red Ginseng Marc in Mice Fed with High Fat Diet

    PubMed Central

    Chung, Soo Im; Rico, Catherine W.; Kang, Mi Young

    2014-01-01

    The effects of fermented paste made from soybean, brown rice, or brown rice in combination with rice bran or red ginseng marc on the glucose metabolism and antioxidative defense system in high fat-fed mice were investigated. The mice were given experimental diets for eight weeks: Normal control, high fat, and high fat supplemented with soybean fermented paste, brown rice fermented paste, brown rice-rice bran fermented paste, or brown rice-red ginseng marc fermented paste. The high fat group showed markedly higher blood glucose level and erythrocyte lipid peroxidation than the normal control group. Diet supplementation of fermented paste inhibited the high fat-induced hyperglycemia and oxidative stress via regulation of the glucose-regulating and antioxidant enzymes activities. The soybean and brown rice-red ginseng marc fermented pastes were the most effective in improving the glucose metabolism and antioxidant defense status in mice under high fat diet condition. These findings illustrate that brown rice, in combination with red ginseng marc, may be useful in the development of fermented paste with strong hypoglycemic and antioxidative activities. PMID:25340370

  8. The history of Mother-Baby Units (MBUs) in France and Belgium and of the French version of the Marcé checklist

    PubMed Central

    Cazas, Odile; Glangeaud-Freudenthal, Nine M.-C.

    2004-01-01

    SUMMARY Until fairly recently, mentally ill mothers were separated from their new-borns because of the potential danger to the baby. Over the past 50 years, however, we have learned more about the perinatal period, with the development of child psychiatry and interest in maternal postpartum disorders. This knowledge has led psychiatric departments to develop new ways to provide care without separating mentally ill mothers from their babies. Joint full-time admissions began in Great Britain in 1948. The first Mother-Baby Unit (MBU) in France opened in 1979 and in Belgium in 1990. In 2003, there are 17 MBUs in France and 3 in Belgium. From 1995 to 1998, Odile Cazas and Nine Glangeaud, working with a group of child and adult psychiatrists and psychologists, adapted the English Marcé Checklist to the French and Belgian health and child protective systems and added items useful for research. PMID:14963733

  9. [Changes of trace element content in MARC-145 cells before and after infection with virulent and attenuated strains of Porcine Reproductive and Respiratory Syndrome Virus (PRRSV)].

    PubMed

    Grebennikova, T V; Matveeva, I S; Musienko, M I; Zaberezhnyĭ, A D; Sypoeshkin, A V

    2006-01-01

    The influence of virulent and attenuated strains of Porcine Reproductive and Respiratory Syndrome Virus with defined genomic differences on trace element profile of MARC-145 cells was investigated to elucidate the process of infection in vitro. The concentrations of seven trace elements (Al, Cr, Mn, Ni, Fe, Cu, Zn) in infected and non-infected cells were determined. Although viral replication was similar in all cases, there were distinct features of difference in the trace element profiles (changes of concentrations of Ni, Mn, Fe) in infected cells. In particular, cells infected with the attenuated strain of PRRSV (NADC8-251) contained very low level of Ni, compared with its pathogenic counterpart NADC8-252K. The infection with the Lelystad strain also led to a moderately high level of this trace element.

  10. Study of the volatile compounds produced by Debaryomyces hansenii NRRL Y-7426 during the fermentation of detoxified concentrated distilled grape marc hemicellulosic hydrolysates.

    PubMed

    Salgado, José Manuel; González-Barreiro, Carmen; Rodríguez-Solana, Raquel; Simal-Gándara, Jesús; Domínguez, José Manuel; Cortés, Sandra

    2012-11-01

    The volatile compounds produced by Debaryomyces hansenii NRRL Y-7426 during the fermentation of detoxified concentrated distilled grape marc hemicellulosic hydrolysates was analysed by GC-MS. Thirty-five compounds corresponding to ten groups of volatile compounds: terpenes, higher alcohols, C₆ alcohols, aldehydes, volatile acids, acetates, ethyl esters, volatile phenols, sulphur compounds and hydrocarbons were identified. The supplementation with commercial nutrients increased the concentration of 2-phenylethanol, a commercial flavour and fragrance compound, with a rose-like odour, employed in cosmetics and food industries; and other positive compounds to the aroma such as terpenes and ethyl esters. Non-supplemented media produced the highest content in higher alcohols, volatile acids, sulphur compounds and in the majority of hydrocarbons detected, meanwhile supplementation with vinasses hardly produced volatile compounds. Only four volatile compounds contributed directly to the aroma according to the OAVs values higher than 1. Finally, a PCA analysis allowed accounting for 100 % of the variance.

  11. Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D{sub 2} performed with explicitly correlated all-particle Gaussian functions

    SciTech Connect

    Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2015-05-07

    Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D{sub 2} molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

  12. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    PubMed

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-09

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  13. Exploring grape marc as trove for new thermotolerant and inhibitor-tolerant Saccharomyces cerevisiae strains for second-generation bioethanol production

    PubMed Central

    2013-01-01

    Background Robust yeasts with high inhibitor, temperature, and osmotic tolerance remain a crucial requirement for the sustainable production of lignocellulosic bioethanol. These stress factors are known to severely hinder culture growth and fermentation performance. Results Grape marc was selected as an extreme environment to search for innately robust yeasts because of its limited nutrients, exposure to solar radiation, temperature fluctuations, weak acid and ethanol content. Forty newly isolated Saccharomyces cerevisiae strains gave high ethanol yields at 40°C when inoculated in minimal media at high sugar concentrations of up to 200 g/l glucose. In addition, the isolates displayed distinct inhibitor tolerance in defined broth supplemented with increasing levels of single inhibitors or with a cocktail containing several inhibitory compounds. Both the fermentation ability and inhibitor resistance of these strains were greater than those of established industrial and commercial S. cerevisiae yeasts used as control strains in this study. Liquor from steam-pretreated sugarcane bagasse was used as a key selective condition during the isolation of robust yeasts for industrial ethanol production, thus simulating the industrial environment. The isolate Fm17 produced the highest ethanol concentration (43.4 g/l) from the hydrolysate, despite relatively high concentrations of weak acids, furans, and phenolics. This strain also exhibited a significantly greater conversion rate of inhibitory furaldehydes compared with the reference strain S. cerevisiae 27P. To our knowledge, this is the first report describing a strain of S. cerevisiae able to produce an ethanol yield equal to 89% of theoretical maximum yield in the presence of high concentrations of inhibitors from sugarcane bagasse. Conclusions This study showed that yeasts with high tolerance to multiple stress factors can be obtained from unconventional ecological niches. Grape marc appeared to be an unexplored and

  14. MARC project: colorimetric acquisition and printing of paintings with 20,000X20,000 pixels with an electronic camera

    NASA Astrophysics Data System (ADS)

    Lenz, Reimar; Lenz, Udo

    1996-12-01

    The MARC project (methodology of art reproduction in color), funded by the EC and involving eight European partners, had the aim to improve the quality of reproduction in art catalogues and books. Those who are familiar with the nature of the problem will be pleased to hear this, because the color of reproductions often bears little resemblance to that of the original paintings. For the general public, as well as for the scholar, this has been an annoying, but nevertheless unavoidable characteristic of conventional photographic and printing techniques. With the advent of digital technology, came about the promise of revolutionary innovations which we regarded as a great challenge. Besides the numerous improvements and simplifications offered by digital techniques, we hope to be able to make use of the MARC digital image acquisition technology in order to replace the repeated photographing of paintings, thereby significantly reducing the burden placed upon them. Besides this, the digital image will be useful for many other purposes. As no camera was available with the resolution equivalent to a 24 cm by 18 cm Ektachrome film, the format usually used for high quality reproduction of paintings, one of the tasks of the project was to develop an electronic camera with 20,000 by 20,000 pixels and a color depth of 3 by 12 bits. In lack of charge coupled device (CCD) sensors which come even close to such a high resolution, a novel imaging technology combining micro- and macro-scanning with a CCD area sensor was developed. To avoid revolving color filters, this sensor is equipped with a color mosaic mask with filter characteristics closely matched to a linear combination of the XYZ spectral response curves defined by CIE 1931. The features of this camera are covered in great detail. The second step was to characterize the colorimetric response of the printing press. As the final result, a book 'Flamish Baroque Painting, Masterpieces of the Alte Pinakothek Munchen', with

  15. The N-reductive system composed of mitochondrial amidoxime reducing component (mARC), cytochrome b5 (CYB5B) and cytochrome b5 reductase (CYB5R) is regulated by fasting and high fat diet in mice.

    PubMed

    Jakobs, Heyka H; Mikula, Michal; Havemeyer, Antje; Strzalkowska, Adriana; Borowa-Chmielak, Monika; Dzwonek, Artur; Gajewska, Marta; Hennig, Ewa E; Ostrowski, Jerzy; Clement, Bernd

    2014-01-01

    The mitochondrial amidoxime reducing component mARC is the fourth mammalian molybdenum enzyme. The protein is capable of reducing N-oxygenated structures, but requires cytochrome b5 and cytochrome b5 reductase for electron transfer to catalyze such reactions. It is well accepted that the enzyme is involved in N-reductive drug metabolism such as the activation of amidoxime prodrugs. However, the endogenous function of the protein is not fully understood. Among other functions, an involvement in lipogenesis is discussed. To study the potential involvement of the protein in energy metabolism, we tested whether the mARC protein and its partners are regulated due to fasting and high fat diet in mice. We used qRT-PCR for expression studies, Western Blot analysis to study protein levels and an N-reductive biotransformation assay to gain activity data. Indeed all proteins of the N-reductive system are regulated by fasting and its activity decreases. To study the potential impact of these changes on prodrug activation in vivo, another mice experiment was conducted. Model compound benzamidoxime was injected to mice that underwent fasting and the resulting metabolite of the N-reductive reaction, benzamidine, was determined. Albeit altered in vitro activity, no changes in the metabolite concentration in vivo were detectable and we can dispel concerns that fasting alters prodrug activation in animal models. With respect to high fat diet, changes in the mARC proteins occur that result in increased N-reductive activity. With this study we provide further evidence that the endogenous function of the mARC protein is linked with lipid metabolism.

  16. Effect of nutrient supplementation of crude or detoxified concentrated distilled grape marc hemicellulosic hydrolysates on the xylitol production by Debaryomyces hansenii.

    PubMed

    Salgado, José Manuel; Rodríguez, Noelia; Cortés, Sandra; Domínguez, José Manuel

    2012-01-01

    Biosynthesis of xylitol using the yeast Debaryomyces hansenii NRRL Y-7426 was carried out using distilled grape marc (DGM) hemicellulosic hydrolysates directly concentrated by vacuum evaporation or after detoxification with activated charcoal. The effect of nutrient supplementation with vinasses, corn steep liquor (CSL) or commercial nutrients was explored. Using crude concentrated hemicellulosic hydrolysates, the maximum xylitol concentration, 11.3 g/L, was achieved after 172 hr (Q ( xylitol ) = 0.066 g/L-hr; Y ( xylitol ) (/SC) = 0.21 g/g); meanwhile, using detoxified concentrated hydrolysates, the concentration increased up to 19.7 g/L after 72 hr (Q ( xylitol ) = 0.274 g/L-hr; Y ( xylitol ) (/SC) = 0.38 g/g). On the other hand, using crude or detoxified hydrolysates, the xylose-to-xylitol bioconversion was strongly affected by the addition of nutrients, suggesting that these hydrolysates present essential nutrients favouring the growth of D. hansenii.

  17. Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching.

    PubMed

    Zhu, Chaoyuan; Jasper, Ahren W; Truhlar, Donald G

    2005-07-01

    algorithms are analyzed and compared to one another:  natural switching (NS), self-consistent switching (SCS), coherent switching (CS), and globally coherent switching (GCS). The CS formulations are examples of a non-Markovian method, in which the system retains some memory of its history, whereas the GCS, SCS, and NS schemes are Markovian (time local). These methods are tested against accurate quantum mechanical results using 17 multidimensional atom-diatom test cases. The test cases include avoided crossings, conical interactions, and systems with noncrossing diabatic potential energy surfaces. The CS switching algorithm, in which the state populations are controlled by a coherent stochastic algorithm for each complete passage through a strong interaction region, but successive strong-interaction regions are not mutually coherent, is shown to be the most accurate of the switching algorithms tested for the LDM and PDDM methods as well as for the previous decay of mixing methods, which are reformulated here as Liouville-von Neumann equations with nonlinear decay of mixing (NLDM). We also demonstrate that one variant of the PDDM method with CS performs almost equally well in the adiabatic and diabatic representations, which is a difficult objective for semiclassical methods. Thus decay of mixing methods provides powerful mixed quantum-classical methods for modeling non-Born-Oppenheimer polyatomic dynamics including photochemistry, charge-transfer, and other electronically nonadiabatic processes.

  18. Fundamental vibrational transitions of the H3eH4e+ and L7iH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections

    NASA Astrophysics Data System (ADS)

    Stanke, Monica; Bubin, Sergiy; Adamowicz, Ludwik

    2009-06-01

    Very accurate variational calculations of the fundamental pure vibrational transitions of the H3eH4e+ and L7iH+ ions are performed within the framework that does not assume the Born-Oppenheimer (BO) approximation. The non-BO wave functions expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance are used to calculate the leading relativistic corrections. Up to 10000 Gaussian functions are used for each state. It is shown that the experimental H3eH4e+ fundamental transitions is reproduced within 0.06cm-1 by the calculations. A similar precision is expected for the calculated, but still unmeasured, fundamental transition of L7iH+ . Thus, three-electron diatomic systems are calculated with a similar accuracy as two-electron systems.

  19. Effect of different postharvest temperatures on the accumulation of sugars, organic acids, and amino acids in the juice sacs of Satsuma mandarin (Citrus unshiu Marc.) fruit.

    PubMed

    Matsumoto, Hikaru; Ikoma, Yoshinori

    2012-10-03

    To elucidate the effect of different postharvest temperatures on the accumulation of sugars, organic acids, and amino acids and to determine the best temperature to minimize their postharvest change, their content after harvest was investigated at 5, 10, 20, and 30 °C for 14 days in the juice sacs of Satsuma mandarin (Citrus unshiu Marc. cv. Aoshima-unshiu) fruit. In all sugars, the changes were negligible at all temperatures. Organic acids decreased slightly at all temperatures, with the exception of malic acid at 30 °C, which increased slightly. Two amino acids, ornithine and glutamine, increased at 5 °C, but they did not increase at other temperatures. In 11 amino acids (phenylalanine, tryptophan, tyrosine, isoleucine, leucine, valine, threonine, lysine, methionine, histidine, and γ-amino butyric acid), the content was higher at 20 and 30 °C than at other temperatures. Thus, the content of amino acids was more variable than that of sugars and organic acids in response to temperatures. Moreover, amino acids responded to temperature differently: two amino acids were cold responsive, and 11 were heat-responsive. The best temperature to minimize the postharvest changes in amino acid profiles in the juice sacs of Aoshima-unshiu was 10 °C. The responsiveness to temperatures in two cold-responsive (ornithine and glutamine) and five heat-responsive (phenylalanine, tryptophan, valine, lysine, and histidine) amino acids was conserved among three different Satsuma mandarin cultivars, Aoshima-unshiu (late-maturing cultivar), Silverhill (midmaturing cultivar), and Miyagawa-wase (early-maturing cultivar). The metabolic responsiveness to temperature stress was discussed on the basis of the changes in the amino acid profile.

  20. Effect of postharvest temperature and ethylene on carotenoid accumulation in the Flavedo and juice sacs of Satsuma Mandarin ( Citrus unshiu Marc.) fruit.

    PubMed

    Matsumoto, Hikaru; Ikoma, Yoshinori; Kato, Masaya; Nakajima, Naoko; Hasegawa, Yoshinori

    2009-06-10

    The effect of postharvest temperature (5, 20, and 30 degrees C) and ethylene at different temperatures (20 and 5 degrees C) on carotenoid content and composition and on the expression of the carotenoid biosynthesis-related genes was investigated in the flavedo and juice sacs of Satsuma mandarin ( Citrus unshiu Marc.) fruit. Under an ethylene-free atmosphere, storage at 20 degrees C rapidly increased the carotenoid content in flavedo and maintained the content in juice sacs. In contrast, storage at 5 and 30 degrees C gradually decreased the content in juice sacs but slowly increased that in flavedo. Under an ethylene atmosphere, storage at 20 degrees C enhanced the carotenoid accumulation in flavedo more dramatically than found under an ethylene-free atmosphere with distinct changes in the carotenoid composition but did not noticeably change the content and composition in juice sacs. In contrast, storage at 5 degrees C under an ethylene atmosphere repressed carotenoid accumulation with changes in the carotenoid composition in flavedo but did not clearly change the carotenoid content in juice sacs. Under an ethylene-free atmosphere, differences in the gene expression profile among the temperatures were observed but were not well-correlated with those in the carotenoid content in flavedo and juice sacs. Under an ethylene atmosphere, in flavedo, the gene expression of phytoene synthase (PSY) and phytoene desaturase (PDS) was slightly higher at 20 degrees C but lower at 5 degrees C than under an ethylene-free atmosphere. At 20 degrees C, the gene expression of several carotenoid biosynthetic enzymes promoted by ethylene seemed to be responsible for the enhanced accumulation of carotenoid in flavedo. In contrast, at 5 degrees C, the repressed gene expression of PSY and PDS by ethylene seemed to be primarily responsible for the repressed accumulation of carotenoid in flavedo. In juice sacs, the small response of the gene expression to ethylene seemed to be responsible for

  1. Inhibition of the pro-inflammatory NF-κB pathway by a grape seed and grape marc meal extract in intestinal epithelial cells.

    PubMed

    Gessner, D K; Ringseis, R; Siebers, M; Keller, J; Kloster, J; Wen, G; Eder, K

    2012-12-01

    In pigs and other monogastric animal, the weaning phase is commonly accompanied by an increased susceptibility to gut disorders such as diarrhoea owing to the induction of an inflammatory process in the intestine during weaning. Given the unfavourable effects of intestinal inflammation on feed consumption, digestive capacity of the intestine and growth of animals, controlling intestinal inflammation is a reasonable approach for the maintenance of performance characteristics of livestock animals. Therefore, this study aimed to study the anti-inflammatory potential of a commercial polyphenol-rich grape seed (GS) and grape marc (GM) meal-based feed additive in a well-established in vitro intestinal epithelium model (polarized Caco-2 cells). The anti-inflammatory potential was evaluated by studying the effect of an ethanolic extract obtained from the GS and GM meal-based feed additive (GSGME) on the pro-inflammatory transcription factor NF-κB, which is considered to play a key role in the induction of weaning-associated intestinal inflammation. The highest non-cytotoxic concentrations of the ethanolic GSGME dose dependently reduced TNFα-induced NF-κB transactivation and decreased TNFα-induced mRNA levels of the NF-κB target genes IL-1β, IL-8, MCP-1 and CXCL1 in Caco-2 intestinal cells (p < 0.05). No effect of the ethanolic GSGME was observed on the cytoprotective Nrf2 pathway in Caco-2 cells as evidenced by an unaltered Nrf2 transactivation and unchanged mRNA levels of Nrf2 target genes, such as GPX-2, NQO1, CYP1A1 and UGT1A1. In conclusion, this study shows that an ethanolic GSGME exerts anti-inflammatory effects in intestinal cells under in vitro conditions. Thus, polyphenol-rich GSGM meal-based feed additives may be useful for the inhibition or prevention of inflammatory processes in the intestine of livestock animals, in particular during states with inappropriate NF-κB activation in the intestinal tissue, such as the weaning phase. Future studies are

  2. Cardiovascular magnetic resonance and single-photon emission computed tomography for diagnosis of coronary heart disease (CE-MARC): a prospective trial

    PubMed Central

    Greenwood, John P; Maredia, Neil; Younger, John F; Brown, Julia M; Nixon, Jane; Everett, Colin C; Bijsterveld, Petra; Ridgway, John P; Radjenovic, Aleksandra; Dickinson, Catherine J; Ball, Stephen G; Plein, Sven

    2012-01-01

    Summary Background In patients with suspected coronary heart disease, single-photon emission computed tomography (SPECT) is the most widely used test for the assessment of myocardial ischaemia, but its diagnostic accuracy is reported to be variable and it exposes patients to ionising radiation. The aim of this study was to establish the diagnostic accuracy of a multiparametric cardiovascular magnetic resonance (CMR) protocol with x-ray coronary angiography as the reference standard, and to compare CMR with SPECT, in patients with suspected coronary heart disease. Methods In this prospective trial patients with suspected angina pectoris and at least one cardiovascular risk factor were scheduled for CMR, SPECT, and invasive x-ray coronary angiography. CMR consisted of rest and adenosine stress perfusion, cine imaging, late gadolinium enhancement, and MR coronary angiography. Gated adenosine stress and rest SPECT used 99mTc tetrofosmin. The primary outcome was diagnostic accuracy of CMR. This trial is registered at controlled-trials.com, number ISRCTN77246133. Findings In the 752 recruited patients, 39% had significant CHD as identified by x-ray angiography. For multiparametric CMR the sensitivity was 86·5% (95% CI 81·8–90·1), specificity 83·4% (79·5–86·7), positive predictive value 77·2%, (72·1–81·6) and negative predictive value 90·5% (87·1–93·0). The sensitivity of SPECT was 66·5% (95% CI 60·4–72·1), specificity 82·6% (78·5–86·1), positive predictive value 71·4% (65·3–76·9), and negative predictive value 79·1% (74·8–82·8). The sensitivity and negative predictive value of CMR and SPECT differed significantly (p<0·0001 for both) but specificity and positive predictive value did not (p=0·916 and p=0·061, respectively). Interpretation CE-MARC is the largest, prospective, real world evaluation of CMR and has established CMR's high diagnostic accuracy in coronary heart disease and CMR's superiority over SPECT. It should be

  3. Marshall Amateur Club experiment (MARCE)

    NASA Technical Reports Server (NTRS)

    Stluka, E. F.

    1984-01-01

    The integration of the Get Away Special (GAS) payload for the space shuttle is discussed in terms of systems design. In addition to the primary power, control, and distribution networks to electrically integrate the spaceborne experiments, an instrument measuring system, a data system, and a radio frequency downlink system were designed. A brief review of these systems is given.

  4. Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

    NASA Astrophysics Data System (ADS)

    Heshmat, Mojgan; Privalov, Timofei

    2017-09-01

    Using Born-Oppenheimer molecular dynamics (BOMD), we explore the nature of interactions between H2 and the activated carbonyl carbon, C(carbonyl), of the acetone-B(C6F5)3 adduct surrounded by an explicit solvent (1,4-dioxane). BOMD simulations at finite (non-zero) temperature with an explicit solvent produced long-lasting instances of significant vibrational perturbation of the H—H bond and H2-polarization at C(carbonyl). As far as the characteristics of H2 are concerned, the dynamical transient state approximates the transition-state of the heterolytic H2-cleavage. The culprit is the concerted interactions of H2 with C(carbonyl) and a number of Lewis basic solvent molecules—i.e., the concerted C(carbonyl)⋯H2⋯solvent interactions. On one hand, the results presented herein complement the mechanistic insight gained from our recent transition-state calculations, reported separately from this article. But on the other hand, we now indicate that an idea of the sufficiency of just one simple reaction coordinate in solution-phase reactions can be too simplistic and misleading. This article goes in the footsteps of the rapidly strengthening approach of investigating molecular interactions in large molecular systems via "computational experimentation" employing, primarily, ab initio molecular dynamics describing reactants-interaction without constraints of the preordained reaction coordinate and/or foreknowledge of the sampling order parameters.

  5. Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent.

    PubMed

    Heshmat, Mojgan; Privalov, Timofei

    2017-09-07

    Using Born-Oppenheimer molecular dynamics (BOMD), we explore the nature of interactions between H2 and the activated carbonyl carbon, C(carbonyl), of the acetone-B(C6F5)3 adduct surrounded by an explicit solvent (1,4-dioxane). BOMD simulations at finite (non-zero) temperature with an explicit solvent produced long-lasting instances of significant vibrational perturbation of the H-H bond and H2-polarization at C(carbonyl). As far as the characteristics of H2 are concerned, the dynamical transient state approximates the transition-state of the heterolytic H2-cleavage. The culprit is the concerted interactions of H2 with C(carbonyl) and a number of Lewis basic solvent molecules-i.e., the concerted C(carbonyl)⋯H2⋯solvent interactions. On one hand, the results presented herein complement the mechanistic insight gained from our recent transition-state calculations, reported separately from this article. But on the other hand, we now indicate that an idea of the sufficiency of just one simple reaction coordinate in solution-phase reactions can be too simplistic and misleading. This article goes in the footsteps of the rapidly strengthening approach of investigating molecular interactions in large molecular systems via "computational experimentation" employing, primarily, ab initio molecular dynamics describing reactants-interaction without constraints of the preordained reaction coordinate and/or foreknowledge of the sampling order parameters.

  6. Submarine canyon development in the Izu-Bonin forearc: A SeaMARC II and seismic survey of Aoga Shima Canyon

    NASA Astrophysics Data System (ADS)

    Klaus, Adam; Taylor, Brian

    1991-05-01

    SeaMARC II sidescan (imagery and bathymetry) and seismic data reveal the morphology, sedimentary processes, and structural controls on submarine canyon development in the central Izu-Bonin forearc, south of Japan. Canyons extend up to 150 km across the forearc from the trench-slope break to the active volcanic arc. The canyons are most deeply incised (1200 1700 m) into the gentle gradients (1 2°) upslope on the outer arc high (OAH) and lose bathymetric expression on the steep (6 18°) inner trench-slope. The drainage patterns indicate that canyons are formed by both headward erosion and downcutting. Headward erosion proceeds on two scales. Initially, pervasive small-scale mass wasting creates curvilinear channels and pinnate drainage patterns. Large-scale slumping, evidenced by abundant crescent-shaped scarps along the walls and tributaries of Aoga Shima Canyon, occurs only after a channel is present, and provides a mechanism for canyon branching. The largest slump has removed >16 km3 of sediment from an ˜85 km2 area of seafloor bounded by scarps more than 200 m high and may be in the initial stages of forming a new canyon branch. The northern branch of Aoga Shima Canyon has eroded upslope to the flanks of the arc volcanoes allowing direct tapping of this volcaniclastic sediment source. Headward erosion of the southern branch is not as advanced but the canyon may capture sediments supplied by unconfined (non-channelized) mass flows. Oligocene forearc sedimentary processes were dominated by unconfined mass flows that created sub-parallel and continuous sedimentary sequences. Pervasive channel cut-and-fill is limited to the Neogene forearc sedimentary sequences which are characterized by migrating and unconformable seismic sequences. Extensive canyon formation permitting sediment bypassing of the forearc by canyon-confined mass flows began in the early Miocene after the basin was filled to the spill points of the OAH. Structural lows in the OAH determined the

  7. Rationale and design of the Clinical Evaluation of Magnetic Resonance Imaging in Coronary heart disease 2 trial (CE-MARC 2): a prospective, multicenter, randomized trial of diagnostic strategies in suspected coronary heart disease.

    PubMed

    Ripley, David P; Brown, Julia M; Everett, Colin C; Bijsterveld, Petra; Walker, Simon; Sculpher, Mark; McCann, Gerry P; Berry, Colin; Plein, Sven; Greenwood, John P

    2015-01-01

    A number of investigative strategies exist for the diagnosis of coronary heart disease (CHD). Despite the widespread availability of noninvasive imaging, invasive angiography is commonly used early in the diagnostic pathway. Consequently, approximately 60% of angiograms reveal no evidence of obstructive coronary disease. Reducing unnecessary angiography has potential financial savings and avoids exposing the patient to unnecessary risk. There are no large-scale comparative effectiveness trials of the different diagnostic strategies recommended in international guidelines and none that have evaluated the safety and efficacy of cardiovascular magnetic resonance. CE-MARC 2 is a prospective, multicenter, 3-arm parallel group, randomized controlled trial of patients with suspected CHD (pretest likelihood 10%-90%) requiring further investigation. A total of 1,200 patients will be randomized on a 2:2:1 basis to receive 3.0-T cardiovascular magnetic resonance-guided care, single-photon emission computed tomography-guided care (according to American College of Cardiology/American Heart Association appropriate-use criteria), or National Institute for Health and Care Excellence guidelines-based management. The primary (efficacy) end point is the occurrence of unnecessary angiography as defined by a normal (>0.8) invasive fractional flow reserve. Safety of each strategy will be assessed by 3-year major adverse cardiovascular event rates. Cost-effectiveness and health-related quality-of-life measures will be performed. The CE-MARC 2 trial will provide comparative efficacy and safety evidence for 3 different strategies of investigating patients with suspected CHD, with the intension of reducing unnecessary invasive angiography rates. Evaluation of these management strategies has the potential to improve patient care, health-related quality of life, and the cost-effectiveness of CHD investigation. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  8. Rationale and design of the Clinical Evaluation of Magnetic Resonance Imaging in Coronary heart disease 2 trial (CE-MARC 2): A prospective, multicenter, randomized trial of diagnostic strategies in suspected coronary heart disease

    PubMed Central

    Ripley, David P.; Brown, Julia M.; Everett, Colin C.; Bijsterveld, Petra; Walker, Simon; Sculpher, Mark; McCann, Gerry P.; Berry, Colin; Plein, Sven; Greenwood, John P.

    2015-01-01

    Background A number of investigative strategies exist for the diagnosis of coronary heart disease (CHD). Despite the widespread availability of noninvasive imaging, invasive angiography is commonly used early in the diagnostic pathway. Consequently, approximately 60% of angiograms reveal no evidence of obstructive coronary disease. Reducing unnecessary angiography has potential financial savings and avoids exposing the patient to unnecessary risk. There are no large-scale comparative effectiveness trials of the different diagnostic strategies recommended in international guidelines and none that have evaluated the safety and efficacy of cardiovascular magnetic resonance. Trial Design CE-MARC 2 is a prospective, multicenter, 3-arm parallel group, randomized controlled trial of patients with suspected CHD (pretest likelihood 10%-90%) requiring further investigation. A total of 1,200 patients will be randomized on a 2:2:1 basis to receive 3.0-T cardiovascular magnetic resonance–guided care, single-photon emission computed tomography–guided care (according to American College of Cardiology/American Heart Association appropriate-use criteria), or National Institute for Health and Care Excellence guidelines–based management. The primary (efficacy) end point is the occurrence of unnecessary angiography as defined by a normal (>0.8) invasive fractional flow reserve. Safety of each strategy will be assessed by 3-year major adverse cardiovascular event rates. Cost-effectiveness and health-related quality-of-life measures will be performed. Conclusions The CE-MARC 2 trial will provide comparative efficacy and safety evidence for 3 different strategies of investigating patients with suspected CHD, with the intension of reducing unnecessary invasive angiography rates. Evaluation of these management strategies has the potential to improve patient care, health-related quality of life, and the cost-effectiveness of CHD investigation. PMID:25497243

  9. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time-dependent wave-packet approach

    NASA Astrophysics Data System (ADS)

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-01

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3+ system (11A', 21A', and 31A') using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D+ + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3+. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  10. Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3(+) to study reaction dynamics using coupled 3D time-dependent wave-packet approach.

    PubMed

    Ghosh, Sandip; Mukherjee, Saikat; Mukherjee, Bijit; Mandal, Souvik; Sharma, Rahul; Chaudhury, Pinaki; Adhikari, Satrajit

    2017-08-21

    The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H3(+) system (1(1)A('), 2(1)A('), and 3(1)A(')) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D(+) + H2 reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H3(+). We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H2 molecule, and consequently, those quantities are compared with previous theoretical and experimental results.

  11. The Marc Dax (1770-1837)/Paul Broca (1824-1880) controversy over priority in science: left hemisphere specificity for seat of articulate language and for lesions that cause aphemia.

    PubMed

    Buckingham, Hugh W

    2006-01-01

    One of the most fascinating and frustrating issues in the priority of discovery in science is over just who, for the first time, went on record in the public forum, either orally at a conference or through a published communication, proclaiming that the faculty of articulate human speech was located in the left, not the right, cortical hemisphere. The disputed paper was purportedly written in 1836 by Marc Dax, who died subsequently in 1837. He was a physician in southern France in the city of Montpellier--far from the medical center of Paris. Little note was made of the presumed paper until the early and mid-1860s, when the issue of language localization in the human brain took on increased activity, as the clinico-pathological method of explanation continued to flourish in the "Art of Physick." Marc Dax's son, Gustave, happened to be studying medicine in Paris in the 1860s, and, as most of the neuroscientific and anthropological researchers, came to know of Broca's published work, which in 1861, agreed with phrenological theory that this faculty was, indeed, in the anterior lobes, but further claimed, de novo, that the region in the anterior lobe was more precisely focused at the foot of the 3rd frontal convolution in that lobe, still assuming with phrenological theory and the "Law of Symmetry" that the faculty was bilaterally located. It was not until 1865 that Broca clearly, non-hesitatingly, and unambiguously claimed that the faculty was in the left hemisphere. As it turned out, Gustave, six weeks before Broca's paper appeared, had published the paper he said his father had written in 1836. In 1863, in fact, Gustave had submitted his (Gustave's) long monograph on aphemia, integrating what he claimed to be his father's 1836 pronouncement along with his own data. He sent this communication to the French Academy of Sciences and to the French Academy of Medicine; he heard nothing back from either academy. After waiting two years, he managed to publish his material

  12. Early onset torsion dystonia (Oppenheim's dystonia)

    PubMed Central

    Kamm, Christoph

    2006-01-01

    Early onset torsion dystonia (EOTD) is a rare movement disorder characterized by involuntary, repetitive, sustained muscle contractions or postures involving one or more sites of the body. A US study estimated the prevalence at approximately 1 in 30,000. The estimated prevalence in the general population of Europe seems to be lower, ranging from 1 in 330,000 to 1 in 200,000, although precise numbers are currently not available. The estimated prevalence in the Ashkenazi Jewish population is approximately five to ten times higher, due to a founder mutation. Symptoms of EOTD typically develop first in an arm or leg in middle to late childhood and progress in approximately 30% of patients to other body regions (generalized dystonia) within about five years. Distribution and severity of symptoms vary widely between affected individuals. The majority of cases from various ethnic groups are caused by an autosomal dominantly inherited deletion of 3 bp (GAG) in the DYT1 gene on chromosome 9q34. This gene encodes a protein named torsinA, which is presumed to act as a chaperone protein associated with the endoplasmic reticulum and the nuclear envelope. It may interact with the dopamine transporter and participate in intracellular trafficking, although its precise function within the cell remains to be determined. Molecular genetic diagnostic and genetic counseling is recommended for individuals with age of onset below 26 years, and may also be considered in those with onset after 26 years having a relative with typical early onset dystonia. Treatment options include botulinum toxin injections for focal symptoms, pharmacological therapy such as anticholinergics (most commonly trihexiphenydil) for generalized dystonia and surgical approaches such as deep brain stimulation of the internal globus pallidus or intrathecal baclofen application in severe cases. All patients have normal cognitive function, and despite a high rate of generalization of dystonia, 75% of those patients are able to maintain ambulation and independence, and therefore a comparatively good quality of life, with modern treatment modalities. PMID:17129379

  13. Oppenheimer, Julius Robert (1904-67)

    NASA Astrophysics Data System (ADS)

    Murdin, P.

    2000-11-01

    Nuclear physicist, born in New York City, joined the Manhattan Project and directed the Los Alamos Laboratory, where he became known as the `father of the atomic bomb'. He directed the Institute for Advanced Studies, Princeton, NJ. He worked on cosmic rays and calculated theoretically the structure of neutron stars, remarking that it seemed unlikely that they existed. Neutron stars were discovere...

  14. Characterization of three linalool synthase genes from Citrus unshiu Marc. and analysis of linalool-mediated resistance against Xanthomonas citri subsp. citri and Penicilium italicum in citrus leaves and fruits.

    PubMed

    Shimada, Takehiko; Endo, Tomoko; Fujii, Hiroshi; Rodríguez, Ana; Peña, Leandro; Omura, Mitsuo

    2014-12-01

    Three cDNA clones from Satsuma mandarin (Citrus unshiu Marc.) were isolated and expressed in Escherichia coli. CuSTS3-1 and CuSTS3-2 encode linalool synthases and CuSTS4 encodes a nerolidol/linalool synthase. Transcripts of CuSTS3-1, CuSTS3-2 and CuSTS4 were abundant in young fruit at 60 days after flowering (DAF), flowers and leaves, respectively. Treatments with Xanthomonas citri subsp. citri (XCC), the causal agent of citrus canker and Penicillium italicum (PI), the cause of post-harvest fruit decay, and wounding up-regulated CuSTS3-1 in fruit and mainly CuSTS4 in leaves. Linalool, citral, geraniol and citronellol showed strong antibacterial and antifungal activities against XCC and PI in vitro, while most other mono-and sesquiterpenes, including limonene and gamma-terpinene, did not. Linalool, used at levels similar to those present in resistant Ponkan mandarin (Citrus reticulata Blanco) leaves, was able to inhibit growth of XCC in vitro. Compared to other five citrus types, linalool accumulated at extraordinarily high levels in Ponkan mandarin leaves and was released at high amounts from their leaves, while it was hardly detectable in the most susceptible species, indicating that linalool biosynthesis and accumulation might be involved in plant defense against bacterial and fungal pathogens and be associated with field resistance to citrus canker.

  15. Digital Libraries and the Problem of Purpose [and] On DigiPaper and the Dissemination of Electronic Documents [and] DFAS: The Distributed Finding Aid Search System [and] Best Practices for Digital Archiving: An Information Life Cycle Approach [and] Mapping and Converting Essential Federal Geographic Data Committee (FGDC) Metadata into MARC21 and Dublin Core: Towards an Alternative to the FGDC Clearinghouse [and] Evaluating Website Modifications at the National Library of Medicine through Search Log analysis.

    ERIC Educational Resources Information Center

    Levy, David M.; Huttenlocher, Dan; Moll, Angela; Smith, MacKenzie; Hodge, Gail M.; Chandler, Adam; Foley, Dan; Hafez, Alaaeldin M.; Redalen, Aaron; Miller, Naomi

    2000-01-01

    Includes six articles focusing on the purpose of digital public libraries; encoding electronic documents through compression techniques; a distributed finding aid server; digital archiving practices in the framework of information life cycle management; converting metadata into MARC format and Dublin Core formats; and evaluating Web sites through…

  16. Digital Libraries and the Problem of Purpose [and] On DigiPaper and the Dissemination of Electronic Documents [and] DFAS: The Distributed Finding Aid Search System [and] Best Practices for Digital Archiving: An Information Life Cycle Approach [and] Mapping and Converting Essential Federal Geographic Data Committee (FGDC) Metadata into MARC21 and Dublin Core: Towards an Alternative to the FGDC Clearinghouse [and] Evaluating Website Modifications at the National Library of Medicine through Search Log analysis.

    ERIC Educational Resources Information Center

    Levy, David M.; Huttenlocher, Dan; Moll, Angela; Smith, MacKenzie; Hodge, Gail M.; Chandler, Adam; Foley, Dan; Hafez, Alaaeldin M.; Redalen, Aaron; Miller, Naomi

    2000-01-01

    Includes six articles focusing on the purpose of digital public libraries; encoding electronic documents through compression techniques; a distributed finding aid server; digital archiving practices in the framework of information life cycle management; converting metadata into MARC format and Dublin Core formats; and evaluating Web sites through…

  17. The effect of grape seed and grape marc meal extract on milk performance and the expression of genes of endoplasmic reticulum stress and inflammation in the liver of dairy cows in early lactation.

    PubMed

    Gessner, D K; Koch, C; Romberg, F-J; Winkler, A; Dusel, G; Herzog, E; Most, E; Eder, K

    2015-12-01

    During the periparturient phase, cows are typically in an inflammation-like condition, and it has been suggested that inflammation associated with the development of stress of the endoplasmic reticulum (ER) in the liver contributes to the development of fatty liver syndrome and ketosis. In the present study, we investigated the hypothesis that feeding grape seed and grape marc meal extract (GSGME) as a plant extract rich in flavonoids attenuates inflammation and ER stress in the liver of dairy cows. Two groups of cows received either a total mixed ration as a control diet or the same total mixed ration supplemented with 1% of GSGME over the period from wk 3 prepartum to wk 9 postpartum. Dry matter intake during wk 3 to 9 postpartum was not different between the 2 groups. However, the cows fed the diet supplemented with GSGME had an increased milk yield and an increased daily milk protein yield. Cows supplemented with GSGME moreover had a significantly reduced mRNA abundancy of fibroblast growth factor (FGF) 21, a stress hormone induced by various stress conditions, in the liver in wk 1 and 3 postpartum. In contrast, mRNA abundances of a total of 3 genes involved in inflammation and 14 genes involved in ER stress response, as well as concentrations of triacylglycerols and cholesterol, in liver samples of wk 1 and 3 postpartum did not differ between the 2 groups. Overall, this study shows that supplementation of GSGME did not influence inflammation or ER stress in the liver but increased milk yield, an effect that could be due to effects on ruminal metabolism. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  18. Supplementation of a grape seed and grape marc meal extract decreases activities of the oxidative stress-responsive transcription factors NF-κB and Nrf2 in the duodenal mucosa of pigs

    PubMed Central

    2013-01-01

    Background In pigs, enteric infections and the development of gut disorders such as diarrhoea are commonly observed, particularly after weaning. The present study investigated the hypothesis that feeding a grape seed and grape marc extract (GSGME) as a dietary supplement has the potential to suppress the inflammatory process in the small intestine of pigs by modulating the activities of NF-κB and Nrf2 due to its high content of flavonoids. Methods Twenty-four crossbred, 6 weeks old pigs were randomly assigned to 2 groups of 12 animals each and fed nutritionally adequate diets without or with 1% GSGME for 4 weeks. Results Pigs administered GSGME had a lower transactivation of NF-κB and Nrf2 and a lower expression of various target genes of these transcription factors in the duodenal mucosa than control pigs (P < 0.05). Concentrations of α-tocopherol and thiobarbituric acid reactive substances (TBARS) in liver and plasma and total antioxidant capacity of plasma and relative mRNA abundances of NF-κB and Nrf2 target genes in the liver did not differ between the two groups. However, the ratio of villus height:crypt depth and the gain:feed ratio was higher in the pigs fed GSGME than in control pigs (P < 0.05). Conclusions This study shows that dietary supplementation of a polyphenol rich GSGME suppresses the activity of NF-κB in the duodenal mucosa of pigs and thus might provide a useful dietary strategy to inhibit inflammation in the gut frequently occurring in pigs. Feeding GSGME did not influence vitamin E status and the antioxidant system of the pigs but improved the gain:feed ratio. In overall, the study suggests that polyphenol-rich plant extracts such GSGME could be useful feed supplements in pig nutrition, in order to maintain animal health and improve performance. PMID:23453040

  19. Comparison of cardiovascular magnetic resonance and single-photon emission computed tomography in women with suspected coronary artery disease from the Clinical Evaluation of Magnetic Resonance Imaging in Coronary Heart Disease (CE-MARC) Trial.

    PubMed

    Greenwood, John P; Motwani, Manish; Maredia, Neil; Brown, Julia M; Everett, Colin C; Nixon, Jane; Bijsterveld, Petra; Dickinson, Catherine J; Ball, Stephen G; Plein, Sven

    2014-03-11

    Coronary artery disease is the leading cause of death in women, and underdiagnosis contributes to the high mortality. This study compared the sex-specific diagnostic performance of cardiovascular magnetic resonance (CMR) and single-photon emission computed tomography (SPECT). A total of 235 women and 393 men with suspected angina underwent CMR, SPECT, and x-ray angiography as part of the Clinical Evaluation of Magnetic Resonance Imaging in Coronary Heart Disease (CE-MARC) study. CMR comprised adenosine stress/rest perfusion, cine imaging, late gadolinium enhancement, and magnetic resonance coronary angiography. Gated adenosine stress/rest SPECT was performed with (99m)Tc-tetrofosmin. For CMR, the sensitivity in women and men was similar (88.7% versus 85.6%; P=0.57), as was the specificity (83.5% versus 82.8%; P=0.86). For SPECT, the sensitivity was significantly worse in women than in men (50.9% versus 70.8%; P=0.007), but the specificities were similar (84.1% versus 81.3%; P=0.48). The sensitivity in both the female and male groups was significantly higher with CMR than SPECT (P<0.0001 for both), but the specificity was similar (P=0.77 and P=1.00, respectively). For perfusion-only components, CMR outperformed SPECT in women (area under the curve, 0.90 versus 0.67; P<0.0001) and in men (area under the curve, 0.89 versus 0.74; P<0.0001). Diagnostic accuracy was similar in both sexes with perfusion CMR (P=1.00) but was significantly worse in women with SPECT (P<0.0001). In both sexes, CMR has greater sensitivity than SPECT. Unlike SPECT, there are no significant sex differences in the diagnostic performance of CMR. These findings, plus an absence of ionizing radiation exposure, mean that CMR should be more widely adopted in women with suspected coronary artery disease. http://www.controlled-trials.com. Unique identifier: ISRCTN77246133.

  20. Stephen Marc: Photographer for Our Time

    ERIC Educational Resources Information Center

    Smith, Toni M. Shorter

    2012-01-01

    It is said that "a picture is worth a thousand words" as visual images can express complex and multilayered ideas. Sometimes photographic imagery is so strong and resonant of certain success, struggles, or events that it becomes key to a community or generation. As historic records, photographs are uniquely able to present not only success and…

  1. Stephen Marc: Photographer for Our Time

    ERIC Educational Resources Information Center

    Smith, Toni M. Shorter

    2012-01-01

    It is said that "a picture is worth a thousand words" as visual images can express complex and multilayered ideas. Sometimes photographic imagery is so strong and resonant of certain success, struggles, or events that it becomes key to a community or generation. As historic records, photographs are uniquely able to present not only success and…

  2. Liberation of H2 from (o-C6H4Me)3P—H(+) + (-)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

    NASA Astrophysics Data System (ADS)

    Pu, Maoping; Heshmat, Mojgan; Privalov, Timofei

    2017-07-01

    Using Born-Oppenheimer molecular dynamics (BOMD) with density functional theory, transition-state (TS) calculations, and the quantitative energy decomposition analysis (EDA), we examined the mechanism of H2-liberation from LB—H(+) + (-)H—LA ion-pair, 1, in which the Lewis base (LB) is (o-C6H4Me)3P and the Lewis acid (LA) is B(p-C6F4H)3. BOMD simulations indicate that the path of H2 liberation from the ion-pair 1 goes via the short-lived transient species, LB⋯H2⋯LA, which are structurally reminiscent of the TS-structure in the minimum-energy-path describing the reversible reaction between H2 and (o-C6H4Me)3P/B(p-C6F4H)3 frustrated Lewis pair (FLP). With electronic structure calculations performed on graphics processing units, our BOMD data-set covers more than 1 ns of evolution of the ion-pair 1 at temperature T ≈ 400 K. BOMD simulations produced H2-recombination events with various durations of H2 remaining fully recombined as a molecule within a LB/LA attractive "pocket"—from very short vibrational-time scale to time scales in the range of a few hundred femtoseconds. With the help of perturbational approach to trajectory-propagation over a saddle-area, we directly examined dynamics of H2-liberation. Using EDA, we elucidated interactions between the cationic and anionic fragments in the ion-pair 1 and between the molecular fragments in the TS-structure. We have also considered a model that qualitatively takes into account the potential energy characteristics of H—H recombination and H2-release plus inertia of molecular motion of the (o-C6H4Me)3P/B(p-C6F4H)3 FLP.

  3. Majorana-Oppenheimer Approach to Proca Field Equations

    NASA Astrophysics Data System (ADS)

    Tomazelli, J. L.; Fernandes, G. A. M. A.

    2014-09-01

    A Dirac-like equation for a massive field obeying the classical Proca equations of motion (PMO) is proposed in close analogy with Majorana's construct for Maxwell electrodynamics. Its underlying algebraic structure is examined and a plausible physical interpretation is discussed. The behavior of the PMO equations in the presence of an external electromagnetic field is also investigated in the low energy limit, via unitary transformations similar to the Foldy-Wouthuysen canonical transformation for a Dirac fermion.

  4. On the Born-Oppenheimer approximation of diatomic molecular resonances

    SciTech Connect

    Martinez, André Sordoni, Vania

    2015-10-15

    We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the semiclassical parameter being the inverse of the square-root of the nuclear mass) and a semibounded operator localised in the elliptic region corresponding to the nuclear collision set. We also study its behaviour on exponential weights and give several applications where molecular resonances appear and can be well located.

  5. Including Tunneling in Non-Born-Oppenheimer Simulations.

    PubMed

    Zheng, Jingjing; Meana-Pañeda, Rubén; Truhlar, Donald G

    2014-06-05

    For electronically nonadiabatic processes in all but the simplest systems, the most practical multidimensional simulation method is a semiclassical approximation in which a trajectory or the center of a wave packet follows a classical path governed by an effective potential energy function. Here, we show how such simulations can be made more realistic by including tunneling by the army ants tunneling method. We illustrate the theory by calculations with model potential energy surfaces; one model study is in the adiabatic limit, and the other one has nonadiabatic transitions between two electronic states during the tunneling event. The army ants tunneling algorithm is used to efficiently sample tunneling events in the trajectories in both cases. This work makes it possible to simulate complex nonadiabatic chemical processes by efficiently including the important quantum effect of tunneling.

  6. Marc II Solar Hot Air System. Final report

    SciTech Connect

    Duerr, D.

    1981-06-04

    This report describes the design and installation of a prototype to test the concept that a large volume of water will take up-hold-release heat, maintaining temperature fluctuations to a minimum. A solar room was constructed on a south-facing overhang. The insulating curtain consisted of lightweight canvas enclosing polyester batting. When the insulating curtain is raised in the morning, the sun's rays enter through the glazing and strike water-filled barrels maintaining the water at a moderate temperature. At night, the insulating curtain is lowered. The barrels of water are able to heat the air around them and the warm air convects through registers to the living area above. Cool air is returned through cold air returns to be heated in the solar rooms. The design also calls for 29 No. 55 gallon plastic-lined barrels, 4 heat registers and 3 cold air returns at a total cost of $1906.00.

  7. Robots Save Soldiers' Lives Overseas (MarcBot)

    NASA Technical Reports Server (NTRS)

    2009-01-01

    Marshall Space Flight Center mobile communications platform designs for future lunar missions led to improvements to fleets of tactical robots now being deployed by U.S. Army. The Multi-function Agile Remote Control Robot (MARCbot) helps soldiers search out and identify improvised explosive devices. NASA used the MARCbots to test its mobile communications platform, and in working with it, made the robot faster while adding capabilities -- upgrading to a digital camera, encrypting the controllers and video transmission, as well as increasing the range and adding communications abilities. They also simplified the design, providing more plug-and-play sensors and replacing some of the complex electronics with more trouble-free, low-cost components. Applied Geo Technology, a tribally-owned corporation in Choctaw, Mississippi, was given the task of manufacturing the modified robots. The company is now producing 40 units per month, 300 of which have already been deployed overseas.

  8. File Size and the Cost of Processing MARC Records

    ERIC Educational Resources Information Center

    Kennedy, John P.

    1971-01-01

    The ratio of titles selected to titles read from the cumulative file is the most significant determinant of cost and an effective formula for limiting the growth of the file must be developed for an economical system. (AB)

  9. Finite element (MARC) solution technologies for viscoplastic analyses

    NASA Technical Reports Server (NTRS)

    Arya, V. K.; Thompson, Robert L.

    1988-01-01

    A need for development of realistic constitutive models for structural components operating at high temperatures, accompanied by appropriate solution technologies for stress/life analyses of these components is studied. Viscoplastic models provide a better description of inelastic behavior of materials, but their mathematical structure is very complex. The highly nonlinear and stiff nature of the constitutive equations makes analytical solutions difficult. Therefore, suitable solution, finite element or other numerical, technologies must be developed to make these models adaptable for better and rational designs of components. NASA-Lewis has developed several solution technologies and successfully applied them to the solution of a number of uniaxial and multiaxial problems. Some of these solution technologies are described along with the models and representative results. The solution technologies developed and presented encompass a wide range of models, such as, isotropic, anisotropic, metal matrix composites, and single crystal models.

  10. Project Explorer GAS #007: Marshall Amateur Radio Club Experiment (MARCE)

    NASA Technical Reports Server (NTRS)

    Stluka, E. F.

    1986-01-01

    Polls were taken at the Project Explorer meetings regarding flying without the radio experiment transmitting. The radio downlinks require extra coordination and are sensitive to certain payloads. The poll results were unanimous. The radio downlinks are vital in providing data on the health and status of the total experiments package, in real time, during the flight. The amateur radio operators, prepared to receive the downlinks and OSCAR-10 relays, revealed that there was enormous interest throughout the world, to participate. This sets the stage for the reflight opportunities which the GAS program has provided. Major activities, pertinent to the STS-41G flight preparations by the GAS #007 team and support group, are listed.

  11. MARC and the Library Service Center: Automation at Bargain Rates.

    ERIC Educational Resources Information Center

    Pearson, Karl M.

    Despite recent research and development in the field of library automation, libraries have been unable to reap the benefits promised by technology due to the high cost of building and maintaining their own computer-based systems. Time-sharing and disc mass storage devices will bring automation costs, if spread over a number of users, within the…

  12. Science-Oriented and MARC II Tape Services

    ERIC Educational Resources Information Center

    Mauerhoff, Georg R.

    1973-01-01

    Since 1969 the National Science Library, National Research Council of Canada, has operated a selective dissemination of information service. It has evolved into a joint SDI program of the National Science Library, National Library of Canada, and the Geological Survey of Canada, which supports 10 bibliographic data bases. (11 references) (Author/DH)

  13. Oppenheimer's Box of Chocolates: Remediation of the Manhattan Project Landfill at Los Alamos National Laboratory - 12283

    SciTech Connect

    Allen, Donald L.; Ramsey, Susan S.; Finn, Kevin P.; Chaloupka, Allan B.

    2012-07-01

    Material Disposal Area B (MDA B) is the oldest radioactive waste disposal facility at Los Alamos National Laboratory. Operated from 1944-48, MDA B was the disposal facility for the Manhattan Project. Recognized as one of the most challenging environmental remediation projects at Los Alamos, the excavation of MDA B received $110 million from the American Recovery and Reinvestment Act of 2009 to accelerate this complex remediation work. Several factors combined to create significant challenges to remediating the landfill known in the 1940's as the 'contaminated dump'. The secrecy surrounding the Manhattan Project meant that no records were kept of radiological materials and chemicals disposed or of the landfill design. An extensive review of historical documents and interviews with early laboratory personnel resulted in a list of hundreds of hazardous chemicals that could have been buried in MDA B. Also, historical reports of MDA B spontaneously combusting on three occasions -with 50-foot flames and pink smoke spewing across the mesa during the last incident in 1948-indicated that hazardous materials were likely present in MDA B. To complicate matters further, though MDA B was located on an isolated mesa in the 1940's, the landfill has since been surrounded by a Los Alamos commercial district. The local newspaper, hardware store and a number of other businesses are located directly across the street from MDA B. This close proximity to the public and the potential for hazardous materials in MDA B necessitated conducting remediation work within protective enclosures. Potential chemical hazards and radiological inventory were better defined using a minimally intrusive sampling method called direct push technology (DPT) prior to excavation. Even with extensive sampling and planning the project team encountered many surprises and challenges during the project. The one area where planning did not fail to meet reality was safety. There were no serious worker injuries and the minor injuries recorded were those common to construction type activities. Extensive monitoring along the site boundary demonstrated that no hazardous chemicals were released and radiological dose to the public was within administrative limits. More than three years of effort by the LANL project team went into the planning for remediation of Material Disposal Area B. Hundreds of historical documents were reviewed; retired personnel were extensively interviewed and noninvasive techniques were used to characterize the site. The information collected was incorporated into the safety requirements, cost estimate, schedule and primary execution plan for the project. Ultimately the waste volume managed by the project approached 40000 m{sup 3}, more than double the original project estimate. This increase had a major impact on both project cost and schedule. Nuclear safety requirements for the project were based on an estimated MDA B radionuclide inventory of 12 PE-Ci. When excavation was complete over 123 PE-Ci had been removed from the trenches. The radionuclide inventory at MDA B was an order of magnitude higher than estimated. Work at MDA B could not have proceeded without the safety basis exemption from DOE-HQ. The one area where planning did not fail to meet reality was safety. There were no serious worker injuries and the minor injuries recorded were those common to construction type activities. Extensive monitoring along the site boundary demonstrated that no hazardous chemicals were released and radiological dose to the public was within administrative limits. (authors)

  14. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    SciTech Connect

    Bjorgaard, Josiah August; Velizhanin, Kirill A.; Tretiak, Sergei

    2016-04-15

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  15. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    DOE PAGES

    Bjorgaard, Josiah August; Velizhanin, Kirill A.; Tretiak, Sergei

    2016-04-15

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibriummore » due to photoexcitation and emission.« less

  16. The special theory of relativity as applied to the Born-Oppenheimer-Huang approach

    NASA Astrophysics Data System (ADS)

    Baer, Michael

    2017-07-01

    In two recent publications ( Int. J. Quant. Chem. 114, 1645 (2014) and Molec. Phys. 114, 227 (2016)) it was shown that the Born -Hwang (BH) treatment of a molecular system perturbed by an external field yields a set of decoupled vectorial Wave Equations, just like in Electromagnetism. This finding led us to declare on the existence of a new type of Fields, which were termed Molecular Fields. The fact that such fields exist implies that at the vicinity of conical intersections exist a mechanism that transforms a passing-by electric beam into a field which differs from the original electric field. This situation is reminiscent of what is encountered in astronomy where Black Holes formed by massive stars may affect the nature of a near-by beam of light. Thus if the NonAdiabatic-Coupling-Terms (NACT) with their singular points may affect the nature of such a beam (see the above two publications) then it would be interesting to know to what extend NACTs (and consequently also the BH equation) will be affected by the special theory of relativity as introduced by Dirac. Indeed while applying the Dirac approach we derived the relativistic affected NACTs as well as the corresponding BH equation.

  17. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.

    PubMed

    Bjorgaard, J A; Velizhanin, K A; Tretiak, S

    2016-04-21

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited statemolecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited statemolecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  18. Mass distribution of fission fragments within the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Pomorski, K.; Ivanyuk, F. A.; Nerlo-Pomorska, B.

    2017-03-01

    The fission fragments mass-yield of 236 U is obtained by an approximate solution of the eigenvalue problem of the collective Hamiltonian that describes the dynamics of the fission process whose degrees of freedom are: the fission (elongation), the neck and mass-asymmetry modes. The macroscopic-microscopic method is used to evaluate the potential energy surface. The macroscopic energy part is calculated using the liquid drop model and the microscopic corrections are obtained using a Woods-Saxon single-particle levels. The four-dimensional modified Cassini ovals shape parametrization is used to describe the shape of the fissioning nucleus. The mass tensor is taken within a cranking-type approximation. The final fragment mass distribution is obtained by weighting the adiabatic density distribution in the collective space with the neck-dependent fission probability. The neck degree of freedom is found to play a significant role in determining the final fragment mass distribution.

  19. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    NASA Astrophysics Data System (ADS)

    Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

    2016-04-01

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  20. Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions

    NASA Astrophysics Data System (ADS)

    Dou, Wenjie; Miao, Gaohan; Subotnik, Joseph E.

    2017-07-01

    We present a universal expression for the electronic friction as felt by a set of classical nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no assumptions are made regarding the nature of the electronic Hamiltonian and electron-electron repulsions are allowed. Our derivation is based on a quantum-classical Liouville equation for the coupled electronic-nuclear motion, followed by an adiabatic approximation whereby electronic transitions are assumed to equilibrate faster than nuclear movement. The resulting form of friction is completely general, but does reduce to previously published expressions for the quadratic Hamiltonian (i.e., Hamiltonians without electronic correlation). At equilibrium, the second fluctuation-dissipation theorem is satisfied and the frictional matrix is symmetric. To demonstrate the importance of electron-electron correlation, we study electronic friction within the Anderson-Holstein model, where a proper treatment of electron-electron interactions shows signatures of a Kondo resonance and a mean-field treatment is completely inadequate.

  1. Radio and Reason--The Reith Lectures and J. Robert Oppenheimer

    ERIC Educational Resources Information Center

    Brake, Mark; Griffiths, Martin

    2009-01-01

    Radio broadcasting offers a unique opportunity to reach the public and facilitate their entertainment and education. In this vein, a series of high profile lectures in honour of Sir John Reith was initiated by the BBC in 1948 as a way of introducing the public to some of the greatest scientists of the age, enabling such thinkers to spread a…

  2. Critical assembly: A technical history of Los Alamos during the Oppenheimer years, 1943--1945

    SciTech Connect

    Hoddeson, L.; Henriksen, P.W.; Meade, R.A.; Westfall, C.

    1993-11-01

    This volume treats the technical research that led to the first atomic bombs. The authors explore how the ``critical assembly`` of scientists, engineers, and military Personnel at Los Alamos collaborated during World War II, blending their traditions to create a new approach to large-scale research. The research was characterized by strong mission orientation, multidisciplinary teamwork, expansion of the scientists` traditional methodology with engineering techniques, and a trail-and-error methodology responding to wartime deadlines. The book opens with an introduction laying out major themes. After a synopsis of the prehistory of the bomb project, from the discovery of nuclear fission to the start of the Manhattan Engineer District, and an overview of the early materials program, the book examines the establishment of the Los Alamos Laboratory, the implosion and gun assembly programs, nuclear physics research, chemistry and metallurgy, explosives, uranium and plutonium development, confirmation of spontaneous fission in pile-produced plutonium, the thermonuclear bomb, critical assemblies, the Trinity test, and delivery of the combat weapons.

  3. Radio and Reason--The Reith Lectures and J. Robert Oppenheimer

    ERIC Educational Resources Information Center

    Brake, Mark; Griffiths, Martin

    2009-01-01

    Radio broadcasting offers a unique opportunity to reach the public and facilitate their entertainment and education. In this vein, a series of high profile lectures in honour of Sir John Reith was initiated by the BBC in 1948 as a way of introducing the public to some of the greatest scientists of the age, enabling such thinkers to spread a…

  4. Before the Microwave Background: Early Big Bang Cosmology (The J. Robert Oppenheimer Lecture)

    NASA Astrophysics Data System (ADS)

    Kragh, Helge

    2006-04-01

    Finite-age (or big-bang) cosmological models can be traced back to G. Lemaître's relativistic model of 1931 (or even earlier, to A. Friedmann in 1922). However, the big bang concept does not exclusively belong to the class of relativistic models, and in the 1930s it was often associated with E.A. Milne's very different, so-called kinematic cosmology. But it was only with G. Gamow's research program in the late 1940s that the big-bang scenario became widely known and turned into a nuclear-physical theory of the early universe. How does the theory of Gamow and his collaborators R. Alpher and R. Herman compare with Lemaître's earlier ideas of a ``primeval atom''? And with the post-1965 version of big bang cosmology? The strange fate of the Gamow-Alpher-Herman hot big bang theory can only be understood if taking into account that relativistic evolution cosmology faced stiff competition throughout the 1950s from the steady-state theory of F. Hoyle and others.

  5. MARC: A Thought Experiment in the Morality of Automated Marking of English

    ERIC Educational Resources Information Center

    Elliott, Victoria

    2014-01-01

    Automated essay scoring programs are becoming more common and more technically advanced. They provoke strong reactions from both their advocates and their detractors. Arguments tend to fall into two categories: technical and principled. This paper argues that since technical difficulties will be overcome with time, the debate ought to be held in…

  6. The F-MARC study on Ramadan and football: research design, population, and environmental conditions.

    PubMed

    Leiper, John B; Maughan, Ronald J; Kirkendall, Donald T; Bartagi, Zakia; Zerguini, Yacine; Junge, Astrid; Dvorak, Jiri

    2008-12-01

    Ramadan is a month of penance during which Muslims take food or drink only after sunset and before the sun rises. This fast can present a considerable challenge to the Muslim athlete. Sports performance in those who observe Ramadan and those who do not has not been formally compared. Four Tunisian junior football squads participated in the study, and it was the individual's choice whether they observed the Ramadan fast. In this study, 64 players fasted while 36 players did not. Players completed daily questionnaires on perception of training difficulty before and during Ramadan. Anthropometric data were recorded 3 weeks before Ramadan, during the second and fourth weeks of Ramadan, and into the third week after Ramadan. Performance tests (sprint, leg power, agility, aerobic endurance, football-specific skills) were also measured on these test days. Nutritional intake was recorded by recall three times during each phase of the study. Haematological and biochemical analyses were performed on a 7-ml blood sample taken from each participant on each of the test days. Sweat samples were collected during a training session in the third week of Ramadan, when heart rate was also measured. The data analyses are presented and discussed elsewhere in this issue.

  7. MARC: A Thought Experiment in the Morality of Automated Marking of English

    ERIC Educational Resources Information Center

    Elliott, Victoria

    2014-01-01

    Automated essay scoring programs are becoming more common and more technically advanced. They provoke strong reactions from both their advocates and their detractors. Arguments tend to fall into two categories: technical and principled. This paper argues that since technical difficulties will be overcome with time, the debate ought to be held in…

  8. A CERIF-Compatible Research Management System Based on the MARC 21 Format

    ERIC Educational Resources Information Center

    Ivanovic, Dragan; Milosavljevic, Gordana; Milosavljevic, Branko; Surla, Dusan

    2010-01-01

    Purpose: Entering data about published research results should be implemented as a web application that enables authors to input their own data without the knowledge of the bibliographic standard. The aim of this research is to develop a research management system based on a bibliographic standard and to provide data exchange with other research…

  9. A brief history of macular grids: from Thomas Reid to Edvard Munch and Marc Amsler.

    PubMed

    Marmor, M F

    2000-01-01

    Metamorphopsia is a symptom of retinal distortion from intrinsic retinal disease. It has undoubtedly been experienced for millennia, but its clinical significance has been appreciated only in modern times. The Norwegian painter Edvard Munch recognized scotomas and metamorphopsia after suffering an intraocular hemorrhage in his 60th year. Drawings made during this illness show his changing perceptions, and also his attempts to document them with a grid of lines. The Scottish philosopher Thomas Reid may have been the first to write about metamorphopsia. He described distortion of his vision in 1764, after an episode of sungazing, and recognized that the problem was probably of retinal origin. Lines or grids to document metamorphopsia have appeared in ophthalmology textbooks for more than 100 years, but testing for macular degeneration did not become routine until the dissemination of Amsler's grids in the middle of the 20th century. This is in large measure a result of developments in ophthalmology that made therapy for macular disease possible.

  10. Comparison of DTIC COSATI Cataloging and AACR-II Cataloging in the MARC Communications Format

    DTIC Science & Technology

    1982-08-01

    Hnl.DINnR rNTrR dh’FPRFS3 DISPtAY PFCD ISND OCLC: 8501190 Rec stot: n Entrd: 920608 Used: 820608 Tipe " a Bib 1vl m Gnvt. pub: Lang: eng Source: d l11is...LINES, HYDROGEN -- FLUORIDE , SPECTROMETERS, FREQUENCY BANDS, HIGH TEMPERATURE, -- PREDICTIONS, SPECTRUM ANALYSIS -- 24.- DESCRIP101 CLASSIFICATION

  11. Implementing the Massachusetts Model for Comprehensive School Counseling Programs: A Case Study Examining MARC Award Recipients

    ERIC Educational Resources Information Center

    Salas, Kathryn

    2013-01-01

    Post secondary education is essential to success. To ensure that students who graduate from high school are prepared to make informed decisions about their life after high school, they need to be explicitly taught career development skills. These skills should be part of a comprehensive, results-based, developmentally appropriate comprehensive…

  12. Marcé International Society position statement on psychosocial assessment and depression screening in perinatal women.

    PubMed

    Austin, Marie-Paule

    2014-01-01

    The position statement aims to articulate the arguments for and against universal psychosocial assessment and depression screening, and provide guidance to assist decision-making by clinicians, policy makers and health services. More specifically it: 1. Outlines the general principles and concepts involved in psychosocial assessment and depression screening; 2. Outlines the current debate regarding benefits and risks in this area of practice including the clinical benefits and the ethical, cultural and resource implications of undertaking universal psychosocial assessment in the primary health care setting; 3. Provides a document that will assist with advocacy for the development of perinatal mental health services in the primary care setting. The statement does not set out to make specific recommendations about psychosocial assessment and depression screening (as these will need to be devised locally depending on existing resources and models of care) nor does it attempt to summarise the vast evidence-base relevant to this debate.

  13. Automatic Format Recognition of MARC Bibliographic Elements: A Review and Projection

    ERIC Educational Resources Information Center

    Butler, Brett

    1974-01-01

    Review and discussion of the techniques of automatic format recognition (AFR) of bibliographic data. Comparison of record-building facilities of Library of Congress, University of California (both AFR techniques), and Ohio College Library Center (non-AFR). Projection of a next logical generation, original format recognition. (Author/LS)

  14. Saving Fish and Teaching Economics: An Interview with Colorado High School Teacher Marc Johnson.

    ERIC Educational Resources Information Center

    PERC Reports, 2002

    2002-01-01

    Interviews a teacher in Colorado about his role as teacher-advisor to a group of students who presented a problem and a solution in a 15-minute presentation that involved some drama. The students' piece was entitled "Saving the Fish in the World's Ocean". Students worked through three approaches to the problem: (1) moral suasion; (2)…

  15. Follow-On Site Investigation at the Manitowoc Army Reserve Center (MARC)

    DTIC Science & Technology

    1992-02-24

    liter (Ag/l). These concentrations exceed the WDNR Groundwater Enforcement Standard for TCE of 1.8 Ag/l and the U.S. Environmental Protection Agency...were analyzed for volatile organic compounds (VOCs), metals (including mercury), and total petroleum hydrocarbons, per USATHAMA-certified methods...particular concern since .t exceeds WDNR groundwater standards cf 0.5 pg/L. The WDWA, requested that an additional :onitoring well nest be installed

  16. Implementing the Massachusetts Model for Comprehensive School Counseling Programs: A Case Study Examining MARC Award Recipients

    ERIC Educational Resources Information Center

    Salas, Kathryn

    2013-01-01

    Post secondary education is essential to success. To ensure that students who graduate from high school are prepared to make informed decisions about their life after high school, they need to be explicitly taught career development skills. These skills should be part of a comprehensive, results-based, developmentally appropriate comprehensive…

  17. Curriculum-Based Cataloging and the New Metadata: Cataloging beyond the World of MARC

    ERIC Educational Resources Information Center

    Adamich, Tom

    2007-01-01

    From earliest beginnings in the 1990s, cataloging in school libraries is the product of three tasks--listing important details about an item (such as author, size, number of pages), selecting words and phrases that describe the item (such as subject headings, summary notes), and choosing numbers and codes that place the item on the shelf (such as…

  18. A CERIF-Compatible Research Management System Based on the MARC 21 Format

    ERIC Educational Resources Information Center

    Ivanovic, Dragan; Milosavljevic, Gordana; Milosavljevic, Branko; Surla, Dusan

    2010-01-01

    Purpose: Entering data about published research results should be implemented as a web application that enables authors to input their own data without the knowledge of the bibliographic standard. The aim of this research is to develop a research management system based on a bibliographic standard and to provide data exchange with other research…

  19. Comparative and International Education and the Teaching Profession: The Case of Marc-Antoine Jullien

    ERIC Educational Resources Information Center

    Karras, Konstantinos G.; Synodi, Evanthia

    2012-01-01

    In this paper an attempt is made to prove how Jullien's ideas and concerns about education - especially about teachers and teachers education--written in his "Esquisse" still apply. Interpretations concerning Jullien's writings remain open and encourage a fertile dialogue in Comparative and International Education and Teachers Education…

  20. Teaching Vocational Skills to the Handicapped--An Interview with Marc Gold

    ERIC Educational Resources Information Center

    Oppert, Judy Richards

    1975-01-01

    A university researcher concerned with helping handicapped people become self-sufficient discusses his concepts' and procedures' implications for home economics teachers, recommending breaking complex tasks into simple instructional components so handicapped students can master them, rather than teaching simpler tasks which would not ensure…

  1. Micro-scale energy valorization of grape marcs in winery production plants.

    PubMed

    Fabbri, Andrea; Bonifazi, Giuseppe; Serranti, Silvia

    2015-02-01

    The Biochemical Methane Potential (BMP) of winery organic waste, with reference to two Italian red and white grapes (i.e. Nero Buono and Greco) by-products was investigated. The study was carried out to verify the possibility to reduce the production impact in a green-waste-management-chain-perspective. The possibility to efficiently utilize wine-related-by-products for energy production at a micro-scale (i.e. small-medium scale winery production plant) was also verified. Results showed as a good correlation can be established between the percentage of COD removal and the biogas production, as the winery can produce, from its waste methanization, about 7800 kW h year(-1) electrical and 8900 kW h year(-1) thermal. A critical evaluation was performed about the possibility to utilize the proposed approach to realize an optimal biomass waste management and an energetic valorization in a local-energy-production-perspective.

  2. Five Electronic State Beyond Born-Oppenheimer Equations and Their Applications to Nitrate and Benzene Radical Cation.

    PubMed

    Mukherjee, Soumya; Mukherjee, Bijit; Adhikari, Satrajit

    2017-08-24

    We present explicit form of Adiabatic to Diabatic Transformation (ADT) equations and expressions of non-adiabatic coupling terms (NACTs) for a coupled five-state electronic manifold in terms of ADT angles between electronic wave functions. ADT matrices eliminate the numerical instability arising from singularity of NACTs and transform the adiabatic Schrödinger equation to its diabatic form. Two real molecular systems NO3 and C6H6(+) (Bz(+)) are selectively chosen for the demonstration of workability of those equations. We examine the NACTs among the lowest five electronic states of the NO3 radical [X̃(2)A2(') (1(2)B2), Ã(2)E″ (1(2)A2 and 1(2)B1) and B̃(2)E' (1(2)A1 and 2(2)B2)], in which all types of non-adiabatic interactions, that is, Jahn-Teller (JT) interactions, Pseudo Jahn-Teller (PJT) interactions, and accidental conical intersections (CIs) are present. On the other hand, lowest five electronic states of Bz(+) [X̃(2)E1g (1(2)B3g and 1(2)B2g), B̃(2)E2g (1(2)Ag and 1(2)B1g), and C̃(2)A2u (1(2)B1u)] depict similar kind of complex feature of non-adiabatic effects. For NO3 radical, the two components of degenerate in-plane asymmetric stretching mode are taken as a plane of nuclear configuration space (CS), whereas in case of Bz(+), two pairs are chosen: One is the pair of components of degenerate in-plane asymmetric stretching mode, and the other one is constituted with one of the components each from out-of-plane degenerate bend and in-plane degenerate asymmetric stretching modes. We calculate ab initio adiabatic potential energy surfaces (PESs) and NACTs among the lowest five electronic states at the CASSCF level using MOLPRO quantum chemistry package. Subsequently, the ADT is performed using those newly developed equations to validate the positions of the CIs, evaluate the ADT angles and construct smooth, symmetric, and continuous diabatic PESs for both the molecular systems.

  3. Ab initio non-Born-Oppenheimer simulations of rescattering dissociation of H2 in strong infrared laser fields

    NASA Astrophysics Data System (ADS)

    Li, Zhi-Chao; He, Feng

    2014-11-01

    We simulate the time-dependent Schrödinger equation and observe the rescattering dissociation of H2 in strong infrared laser fields. Two dissociation pathways are identified, i.e., the dissociation of H2+ in the 2 p σu state and the dissociation of H2 in doubly excited states. The former accounts for larger proportions as the rescattering energy is larger. The kinetic energy release of dissociative fragments reflects the temporal internuclear distance at the moment the rescattering happens.

  4. Development of thermodynamic properties of electrolyte solutions with the help of RISM-calculations at the Born-Oppenheimer level.

    PubMed

    Schmeer, Georg; Maurer, Alexander

    2010-03-14

    We derived a formula of the chemical excess potential mu of electrolytes in solutions (NaCl, NaNO(3), Me(4)NCl) within the framework of the RISM model of liquid systems as a partial derivative of the Helmholtz energy with respect to the amount n(i) of the compound i. Since it is possible to perform RISM-calculations at very small electrolyte concentrations we compared the concentration dependence of the chemical excess potential with the Debye-Hückel limiting law. In general the concentration dependence of the chemical excess potential of the electrolytes follows the square-root law of Debye-Hückel. The slopes of these functions, however, need a very individual discussion. The HNC-closure relation yields a much too large slope due to the overwhelming electrostatic interaction, whereas the closure relation of Kovalenko and Hirata gives very promising results for atomic ions. According to the deficiencies of the RISM model of the SSOZ-theory the slope furnishes only a dielectric constant of water according to this model. Molecular ions, however, show larger deviations from the postulated concentration dependence.

  5. Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories

    NASA Astrophysics Data System (ADS)

    Zhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W.; Truhlar, Donald G.

    2004-10-01

    The self-consistent decay-of-mixing (SCDM) semiclassical trajectory method for electronically nonadiabatic dynamics is improved by modifying the switching probability that determines the instantaneous electronic state toward which the system decoheres. This method is called coherent switching with decay of mixing (CSDM), and it differs from the previously presented SCDM method in that the electronic amplitudes controlling the switching of the decoherent state are treated fully coherently in the electronic equations of motion for each complete passage through a strong interaction region. It is tested against accurate quantum mechanical calculations for 12 atom-diatom scattering test cases. Also tested are the SCDM method and the trajectory surface hopping method of Parlant and Gislason that requires coherent passages through each strong interaction region, and which we call the "exact complete passage" trajectory surface hopping (ECP-TSH) method. The results are compared with previously presented results for the fewest switches with time uncertainty and Tully's fewest switches (TFS) surface hopping methods and the semiclassical Ehrenfest method. We find that the CSDM method is the most accurate of the semiclassical trajectory methods tested. Including coherent passages improves the accuracy of the SCDM method (i.e., the CSDM method is more accurate than the SCDM method) but not of the trajectory surface hopping method (i.e., the ECP-TSH method is not more accurate on average than the TFS method).

  6. Theoretical study of the odd-even-order harmonic generation for asymmetric ions in non-Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Yue, Sheng-Jun; Du, Hong-Chuan; Wu, Hong-Mei; Xue, Shan; Zhao, Jia-Chen; Hu, Bi-Tao

    2017-06-01

    Not Available Project supported by the National Natural Science Foundation of China (Grant Nos. 11404153, 11135002, 11475076, and 11405077) and the Fundamental Research Funds for the Central Universities of China (Grants Nos. lzujbky-2016-29, lzujbky-2016-31, and lzujbky-2016-209).

  7. Venus analogues on the Earth's ocean floor(?): Volcanic terrains seen by SeaMARC 2 side scan sonar

    NASA Technical Reports Server (NTRS)

    Mouginis-Mark, P. J.; Fryer, P.; Hussong, D.; Zisk, S. H.

    1984-01-01

    The geology of Venus is discussed. The approximate age of the surface and the relative importance of large scale volcanic, tectonic and sedimentary processes are not known. Venus holds a very important role in comparative planetology. The investigation of comparable environments to Venus to test ideas of landform development on that planet are proposed.

  8. Manuscripts: A MARC Format; Specifications for Magnetic Tapes Containing Catalog Records for Single Manuscripts or Manuscript Collections.

    ERIC Educational Resources Information Center

    Library of Congress, Washington, DC. MARC Development Office.

    One of a series of communications formats for machine-readable cataloging records issued by the Library of Congress is described. It is an implementation of the "American National Standard for Bibliographic Information Interchange on Magnetic Tape," Z39.2-1971, which was adopted by the American National Standards Institute (ANSI). The…

  9. Venus analogues on the Earth's ocean floor(?): Volcanic terrains seen by SeaMARC 2 side scan sonar

    NASA Technical Reports Server (NTRS)

    Mouginis-Mark, P. J.; Fryer, P.; Hussong, D.; Zisk, S. H.

    1984-01-01

    The geology of Venus is discussed. The approximate age of the surface and the relative importance of large scale volcanic, tectonic and sedimentary processes are not known. Venus holds a very important role in comparative planetology. The investigation of comparable environments to Venus to test ideas of landform development on that planet are proposed.

  10. Magnetically-assisted remote control (MARC) steering of endovascular catheters for interventional MRI: a model for deflection and design implications.

    PubMed

    Settecase, Fabio; Sussman, Marshall S; Wilson, Mark W; Hetts, Steven; Arenson, Ronald L; Malba, Vincent; Bernhardt, Anthony F; Kucharczyk, Walter; Roberts, Timothy P L

    2007-08-01

    Current applied to wire coils wound at the tip of an endovascular catheter can be used to remotely steer a catheter under magnetic resonance imaging guidance. In this study, we derive and validate an equation that characterizes the relationship between deflection and a number of physical factors: theta/sin(gamma-theta) = nIABL/EI(A) where theta is the deflection angle, n is the number of solenoidal turns, I is the current, A is the cross-sectional area of the catheter tip, B is the magnetic resonance (MR) scanner main magnetic field, L is the unconstrained catheter length, E is Young's Modulus for the catheter material, and I(A) is the area moment of inertia, and y is the initial angle between the catheter tip and B. Solenoids of 50, 100, or 150 turns were wound on 1.8 F and 5 F catheters. Varying currents were applied remotely using a DC power supply in the MRI control room. The distal catheter tip was suspended within a phantom at varying lengths. Images were obtained with a 1.5 T or a 3 T MR scanner using "real-time" MR pulse sequences. Deflection angles were measured on acquired images. Catheter bending stiffess was determined using a tensile testing apparatus and a stereomicroscope. Predicted relationships between deflection and various physical factors were observed (R2 = 0.98-0.99). The derived equation provides a framework for modeling of the behavior of the specialized catheter tip. Each physical factor studied has implications for catheter design and device implementation.

  11. Searching MARC/DPS Records for Area Studies: Comparative Results Using Keywords, LC and DC Class Numbers

    ERIC Educational Resources Information Center

    Hudson, Judith A.

    1970-01-01

    Keyword searches in title statement and subject headings retrieved more relevant references than search by LC or Dewey class numbers or by scanning the Dewey class numbers for area codes. An analysis of false drops was made to determine how the search strategy could be improved. (Author/NH)

  12. 'Study of several involuntary functions of the apparatus of movement, gripping, and voice' by Jean-Marc Gaspard Itard (1825).

    PubMed

    Newman, Sara

    2006-09-01

    Itard's 1825 paper, written while he was Chief Physician at the National Institute for Deaf-Mutes in Paris, demonstrates his empiricist approach to medicine. That is, Itard founded his medical practice on sense and experience rather than on surgery and medication. If all knowledge came through the senses, Itard reasoned, those lacking knowledge or social abilities could be improved by appropriate sensory stimulation. This concern with senses and society, along with his different approaches to men and women, his references to contemporary cures and his comparisons between humans and animals, document early nineteenth-century medical and psychological attitudes and treatments. Itard's paper also contains what was later recognized as the first clinical observation of Gilles de la Tourette Syndrome (TS).

  13. [Medecine and chemistry in the context of the Enlightenment: the thesis of the Lausanne physician Marc-Louis Vullyamoz].

    PubMed

    Terrier, Georges

    2003-01-01

    The chemico-medical essay "De sale lactis essentiali" is a thesis presented in Leyden in 1756 by a physician from Lausanne, M.-L. Vullyamoz, to obtain the medical degree. It shows that chemistry has become a university science connected with medicine and that combustion was explained at that time by G. E. Stahl's theory of the phlogiston. It reminds us that the hypotheses of this German physician, which were part of the animistic doctrine, were widely adopted in Europe. In chemistry they began to fade in 1789 after the publication of Lavoisier's work on oxydation. Nevertheless, they have contributed to establish a modern science. In medicine Stahl's animism evolved towards vitalism, which survived in several forms. Vullyamoz's thesis, which presents chemical experiences intended to analyse and promote a popular medicine, is a testimony of the spirit of Enlightenment, which rejects dogmatism and tries to understand facts through observation and the use of reason.

  14. Defense Acquisition Review Journal. Volume 14, Number 1, February 2007

    DTIC Science & Technology

    2007-02-01

    Practices Lessons Learned on Bridging the Gap Between Research and Applied Practice Raimund L. Feldmann Forrest Shull Michele A. Shaw Sense and...shull, and michele a. shaw Today, everyone is looking for best practices for developing a system or for making the right choice in acquiring system...between Research and Applied Practice,” by Raimund L. Feldmann, Forrest Shull, and Michele A. Shaw, examines the process of selecting and implementing

  15. Uncoupling GP1 and GP2 Expression in the Lassa Virus Glycoprotein Complex: Implications for GP1 Ectodomain Shedding

    DTIC Science & Technology

    2008-12-23

    widely reported and characterized in Ebola virus (EBOV) glycoprotein expression, which has similar fea- tures to that of LASV and other arenaviral GPCs...Volchkov VE, Volchkova VA, Slenczka W, Klenk HD, Feldmann H: Release of viral glycoproteins during Ebola virus infection. Virol 1998, 245:110-9. 22...Volchkova VA, Feldmann H, Klenk D, Volchkov VE: The nonstruc- tural small glycoprotein of Ebola virus is secreted as an antiparallel-orientated homodimer

  16. Beyond Born-Oppenheimer treatment for the construction of triple-sheeted accurate diabatic Hamiltonian matrix of F+H2 system

    NASA Astrophysics Data System (ADS)

    Mukherjee, Bijit; Mukherjee, Saikat; Shamasundar, K. R.; Adhikari, Satrajit

    2017-05-01

    We intend to study the non-adiabatic interactions among the three lowest adiabatic states (12A‧, 12A″, and 22A‧) of F+H2 triatomic reactive system in hyperspherical coordinates for a fixed hyperradius at ρ = 7.5 bohr as functions of hyperangles, θ (0° ≤ θ ≤ 90°) and ϕ (0° ≤ ϕ ≤ 360°). The adiabatic potential energy surfaces are calculated using MRCI level of methodology whereas the non-adiabatic coupling terms between those states are calculated from the analytic gradient methods implemented in MOLPRO quantum chemistry package. The ground (12A‧) and the first excited (12A″) states exhibit conical intersection (CI) and seam of CI along C2v geometries, whereas the first (12A″) and the second (22A‧) excited states undergo Renner-Teller coupling at linear geometries. We carry out adiabatic-to-diabatic transformation (ADT) by solving ADT equations to obtain ADT angles for constructing single-valued, continuous and symmetric 3 × 3 diabatic potential energy matrix so that subsequent accurate scattering calculations can be performed.

  17. Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

    NASA Astrophysics Data System (ADS)

    Cassam-Chenaï, Patrick; Suo, Bingbing; Liu, Wenjian

    2015-07-01

    We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI) approach. It consists in building an effective Hamiltonian for the electrons taking into account a mean field due to the nuclear motion and, conversely, in building an effective Hamiltonian for the nuclear motion taking into account a mean field due to the electrons. The eigenvalue problems of these Hamiltonians are solved in basis sets giving partial eigensolutions for the active degrees of freedom (DOF's), that is to say, either for the electrons or for nuclear motion. The process can be iterated or electron and nuclear motion DOF's can be contracted in a CI calculation. In the EN-MFCI reduction of the molecular Schrödinger equation to an electronic and a nuclear problem, the electronic wave functions do not depend parametrically upon nuclear coordinates. So, it is different from traditional adiabatic methods. Furthermore, when contracting electronic and nuclear functions, a direct product basis set is built in contrast with methods which treat electrons and nuclei on the same footing, but where electron-nucleus explicitly correlated coordinates are used. Also, the EN-MFCI approach can make use of the partition of molecular DOF's into translational, rotational, and internal DOF's. As a result, there is no need to eliminate translations and rotations from the calculation, and the convergence of vibrational levels is facilitated by the use of appropriate internal coordinates. The method is illustrated on diatomic molecules.

  18. No psychological distress in sportsmen aged 45 years and older after cardiovascular screening, including cardiac CT: The Measuring Athlete's Risk of Cardiovascular events (MARC) study.

    PubMed

    Schurink, M M; Braber, T L; Prakken, N H J; Doevendans, P A F M; Backx, F J G; Grobbee, D E; Rienks, R; Nathoe, H M; Bots, M L; Velthuis, B K; Mosterd, A

    2017-04-01

    Psychological distress caused by cardiovascular pre-participation screening (PPS) may be a reason not to implement a PPS program. We assessed the psychological impact of PPS, including cardiac computed tomography (CT), in 318 asymptomatic sportsmen aged ≥45 years. Coronary artery disease (CAD) was defined as a coronary artery calcium score ≥100 Agatson units and/or ≥50% luminal stenosis on contrast-enhanced cardiac CT. Psychological impact was measured with the Impact of Event Scale (IES) (seven items) on a six-point scale (grade 0-5). A sum score ≥19 indicates clinically relevant psychological distress. A Likert scale was used to assess overall experiences and impact on sports and lifestyle. A total of 275 participants (86.5% response rate, 95% CI 83-90%) with a mean age of 54.5 ± 6.4 years completed the questionnaires, 48 (17.5%, 95% CI 13-22%) of whom had CAD. The median IES score was 1 (IQR 0-2, [0-23]). IES was slightly higher in those with CAD (mean rank 175 vs. 130, p < 0.001). One participant (with CAD) experienced clinically relevant psychological distress (IES = 23). Participants reported numerous benefits, including feeling safer exercising (58.6%, 95% CI 53-65%) and positive lifestyle changes, especially in those with CAD (17.2 vs. 52.1%, p < 0.001). The majority were satisfied with their participation (93.8%, 95% CI 91-97%). Cardiovascular PPS, including cardiac CT, causes no relevant psychological distress in older sportsmen. Psychological distress should not be a reason to forego screening in sportsmen.

  19. Influence of Ramadan fasting on physiological and performance variables in football players: summary of the F-MARC 2006 Ramadan fasting study.

    PubMed

    Zerguini, Yacine; Dvorak, Jiri; Maughan, Ronald J; Leiper, John B; Bartagi, Zakia; Kirkendall, Donald T; Al-Riyami, Masoud; Junge, Astrid

    2008-12-01

    The timing of food and liquid intake depends on the times of sunset and sunrise during the month of Ramadan. The current body of knowledge presents contradicting results as to the effect of Ramadan fasting on body mass, body composition and metabolic changes. The main objective of the present investigation was to gain additional information and scientific data in conformity with the philosophical background of Islam to allow optimisation of the daily training and dietary regimen in relation to the mental and physical performance of football players. The four teams, along with their coaches and trainers, attended a residential training camp at training centre 3 weeks before the start of Ramadan and throughout the study. Energy intake was relatively stable in the fasting group, but there was a small, albeit significant, decrease of approximately 0.7 kg in body mass. Water intake increased on average by 1.3 l/day in line with the greater energy intake in the non-fasting group in Ramadan. Daily sodium intake fell during Ramadan in the fasting players but increased slightly in the non-fasting group. Fasting players trained on average 11 h after their last food and drink, and reported that they felt slightly less ready to train during the Ramadan fast. None of the assessed performance variables was negatively affected by fasting while nearly all variables showed significant improvement at the third test session, indicating a training effect. Heart rate measurements in one training session during the third week of Ramadan appeared to suggest that the training load during training was marginally greater for the fasting than for the non-fasting players. However, the overall exercise load measures indicated that there was no biologically significant difference between the fasting and non-fasting groups. In the present study, biochemical, nutritional, subjective well-being and performance variables were not adversely affected in young male football players who followed Ramadan fasting in a controlled training camp environment. Physical performance generally improved, but match performance was not measured. We recommend that players should ensure adequate sleep and good nutrition during Ramadan to preserve football performance and general health.

  20. Liquid chromatography/high resolution tandem mass spectrometry - Tool for the study of polyphenol profile changes during micro-scale biogas digestion of grape marcs.

    PubMed

    Kučera, Lukáš; Kurka, Ondřej; Barták, Petr; Bednář, Petr

    2017-01-01

    A microscale discontinuous fermenter was used for anaerobic digestion of wine waste - a hardly gasifiable feedstock material. Efficiency of biogas production, i.e. changes in content of nitrogen, oxygen, carbon dioxide and methane in gas phase, was monitored by gas chromatography/mass spectrometry. Liquid chromatography/high resolution tandem mass spectrometry in combination with principal component analysis and orthogonal projection to latent structures was used to reveal main chemical differences of gasified wine waste mixture from commonly used ones in agricultural biogas plants. Compounds with particular polyphenolic structures appeared among the most distinctive markers. Analysis of samples collected during acidogenic phase and unstabilized methanogenesis indicates formation of certain dihydro-flavonoids in early stages of the process and their consequent degradation. Due to formerly described higher toxicity of some dihydroflavonoids (e.g. taxifolin) compared to their more common counterparts (e.g. quercetin, malvidin etc.), unstabilized digestate would represent a potential environmental risk when used as a fertilizer deserving a proper control.

  1. Comparison of the Diagnostic Performance of Four Quantitative Myocardial Perfusion Estimation Methods Used in Cardiac MR Imaging: CE-MARC Substudy.

    PubMed

    Biglands, John D; Magee, Derek R; Sourbron, Steven P; Plein, Sven; Greenwood, John P; Radjenovic, Aleksandra

    2015-05-01

    To compare the diagnostic performance of four tracer kinetic analysis methods to quantify myocardial perfusion from magnetic resonance (MR) imaging cardiac perfusion data sets in terms of their ability to lead to the diagnosis of myocardial ischemia. The study was approved by the regional ethics committee, and all patients gave written consent. A representative sample of 50 patients with suspected ischemic heart disease was retrospectively selected from the Clinical Evaluation of Magnetic Resonance Imaging in Coronary Heart Disease trial data set. Quantitative myocardial blood flow (MBF) was estimated from rest and adenosine stress MR imaging perfusion data sets by using four established methods. A matching diagnosis of both an inducible defect as assessed with single photon emission computed tomography and a luminal stenosis of 70% or more as assessed with quantitative x-ray angiography was used as the reference standard for the presence of myocardial ischemia. Diagnostic performance was evaluated with receiver operating characteristic (ROC) curve analysis for each method, with stress MBF and myocardial perfusion reserve (MPR) serving as continuous measures. Area under the ROC curve with stress MBF and MPR as the outcome measures, respectively, was 0.86 and 0.92 for the Fermi model, 0.85 and 0.87 for the uptake model, 0.85 and 0.80 for the one-compartment model, and 0.87 and 0.87 for model-independent deconvolution. There was no significant difference between any of the models or between MBF and MPR, except that the Fermi model outperformed the one-compartment model if MPR was used as the outcome measure (P = .02). Diagnostic performance of quantitative myocardial perfusion estimates is not affected by the tracer kinetic analysis method used. (©) RSNA

  2. [Analytic study of juices obtained by pressure, by cold extraction and warm extraction (the DDS system) of marc from apples of the Golden Delicious variety].

    PubMed

    Tanner, H

    1978-01-01

    The cold water extraction of apple press residues to increase the juice yield has found much interest in recent years. Such a process has been developed by a Swiss company, but the food legislation does not permit it yet. Juice yield is increased up to 91 p. 100 (w.). Therefore we investigated the chemical and sensorical properties of pressed juice, cold water extract of press residues and warm water extract (System DDS) of identical raw material. The water extract differs from the pressed juice mainly by an increased amount of non-sugar extract and changes of the pigment and polyphenole content. The cold water extract had more and the better aroma than the warm extract.

  3. Processing and Analysis of SeaMARC II Data: (1) Fieberling Guyot; (2) Raw Phase Experiment in Norwegian-Greenland Sea

    DTIC Science & Technology

    1993-04-01

    Research for Grant N00014-91-J- 1073 for the Period 10-01.90 - 09.30-92 DTIC ELECTE SSEP2219931MPL-U-16/93 E April 1993 Approved for public release...Cervenka and RF. Lonsdale Justification By Final Report to the Bt...i.......o.. Office of Naval Research Distribution for Grant N00014-91-J- 1073

  4. ISS Update: Russian Spacesuits and Spacewalks

    NASA Image and Video Library

    NASA Public Affairs Officer Brandi Dean interviews Marc Ciupitu, EVA Flight and Increment Manager, about the Russian Orlan spacesuits that cosmonauts wear during spacewalks. Marc also discusses wha...

  5. Compact Magnetic Antennas for Directional Excitation of Surface Plasmons

    DTIC Science & Technology

    2012-07-01

    Steininger, G.; Koch, M.; von Plessen, G.; Feldmann, J. Launching surface plasmons into nanoholes in metal films. Appl. Phys. Lett. 2000, 76, 140−142...plasmons at single nanoholes in Au films. Appl. Phys. Lett. 2004, 85, 467−469. (14) Baudrion, A.-L.; et al. Coupling efficiency of light to surface

  6. Coupling Losses and Transverse Resistivity of Multifilament YBCO Coated Superconductors (Postprint)

    DTIC Science & Technology

    2012-02-01

    Katsaros, Physica C 341-348 (2000) 2493-2494 [11] U. Scoop, M. W. Rupich, C. Thieme , D. T. Verebelyi, W. Zhang, X. Li, T. Kodenkandath...12] S.I. Kim, D. M. Feldmann, D. C. Larbalestier, D. T. Verebelyi, W. Zhang, C. Thieme , AFOSR HTS Coated Conductor Review, St

  7. Comment on ``Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories'' [J. Chem. Phys. 121, 11542 (2004)

    NASA Astrophysics Data System (ADS)

    Iyengar, Srinivasan S.; Schlegel, H. Bernhard; Scuseria, Gustavo E.; Millam, John M.; Frisch, Michael J.

    2005-07-01

    The curvy-extended-Lagrangian molecular-dynamics (ELMD) approach [J. M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004)] is similar to atom-centered density-matrix propagation (ADMP) [H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001); S. S. Iyengar, H.B. Schlegel, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid.115, 10291 (2001); H.B. Schlegel, S.S. Iyengar, X. Li, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch, ibid. 117, 8694 (2002); S.S. Iyengar, H.B. Schlegel, G.A. Voth, J.M. Millam, G.E. Scuseria, and M.J. Frisch, Israel J. Chem. 42, 191 (2002)] and based on Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] extended-Lagrangian [H.C. Andersen, J. Chem. Phys. 72, 2384 (1980)] molecular dynamics. Similarities between curvy-ELMD and ADMP arise from using unconverged electronic single-particle density matrices within Gaussian basis functions as dynamical variables. Curvy-ELMD differs from ADMP in not requiring idempotency to be explicitly enforced. In this Comment, we address several misleading remarks in Refs. 1 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004)] and 8 [J.M. Herbert and M. Head-Gordon, J. Chem. Phys. (submitted)].

  8. Book Review: Book review

    NASA Astrophysics Data System (ADS)

    Brown, Laurie M.

    This volume is based on a centennial conference held in 2004 at Berkeley, where J. Robert Oppenheimer had been a professor and done his most important scientific work. As the Preface states, it complements the many "old biographies and new ones, treatments in film, literature, and television, even an opera." The articles are grouped under the following headings: Oppenheimer as Physicist, The Communist Question, The Soviet Comparison: New Insights, Postwar Politics: The Oppenheimer Case in Context, Cultural Resonances, The Public Oppenheimer.

  9. Modulation of type I interferon induction by porcine reproductive and respiratory syndrome virus and degradation of CREB-binding protein by non-structural protein 1 in MARC-145 and HeLa cells

    SciTech Connect

    Kim, Oekyung; Sun Yan; Lai, Frances W.; Song Cheng; Yoo, Dongwan

    2010-07-05

    Porcine reproductive and respiratory syndrome (PRRS) is an emerged disease of swine characterized by negligible response of type I IFNs and viral persistence. We show that the PRRSV non-structural protein 1 (Nsp1) is the viral component responsible for modulation of IFN response. Nsp1 blocked dsRNA-induced IRF3 and IFN promoter activities. Nsp1 did not block phosphorylation and nuclear translocation of IRF3 but inhibited IRF3 association with CREB-binding protein (CBP) in the nucleus. While IRF3 was stable, CBP was degraded, and CBP degradation was proteasome-dependent, suggesting that CBP degradation is not due to the protease activity of Nsp1 but an intermediary is involved. Our data suggest that the Nsp1-mediated CBP degradation inhibits the recruitment of CBP for enhanceosome assembly, leading to the block of IFN response. CBP degradation is a novel strategy for viral evasion from the host response, and Nsp1 may form a new class of viral antagonists for IFN modulation.

  10. The Marc Dax (1770-1837)/Paul Broca (1824-1880) Controversy over Priority in Science: Left Hemisphere Specificity for Seat of Articulate Language and for Lesions that Cause Aphemia

    ERIC Educational Resources Information Center

    Buckingham, Hugh W.

    2006-01-01

    One of the most fascinating and frustrating issues in the priority of discovery in science is over just who, for the first time, went on record in the public forum, either orally at a conference or through a published communication, proclaiming that the faculty of articulate human speech was located in the left, not the right, cortical hemisphere.…

  11. The Marc Dax (1770-1837)/Paul Broca (1824-1880) Controversy over Priority in Science: Left Hemisphere Specificity for Seat of Articulate Language and for Lesions that Cause Aphemia

    ERIC Educational Resources Information Center

    Buckingham, Hugh W.

    2006-01-01

    One of the most fascinating and frustrating issues in the priority of discovery in science is over just who, for the first time, went on record in the public forum, either orally at a conference or through a published communication, proclaiming that the faculty of articulate human speech was located in the left, not the right, cortical hemisphere.…

  12. The Gravity Probe B test of general relativity

    NASA Astrophysics Data System (ADS)

    Everitt, C. W. F.; Muhlfelder, B.; DeBra, D. B.; Parkinson, B. W.; Turneaure, J. P.; Silbergleit, A. S.; Acworth, E. B.; Adams, M.; Adler, R.; Bencze, W. J.; Berberian, J. E.; Bernier, R. J.; Bower, K. A.; Brumley, R. W.; Buchman, S.; Burns, K.; Clarke, B.; Conklin, J. W.; Eglington, M. L.; Green, G.; Gutt, G.; Gwo, D. H.; Hanuschak, G.; He, X.; Heifetz, M. I.; Hipkins, D. N.; Holmes, T. J.; Kahn, R. A.; Keiser, G. M.; Kozaczuk, J. A.; Langenstein, T.; Li, J.; Lipa, J. A.; Lockhart, J. M.; Luo, M.; Mandel, I.; Marcelja, F.; Mester, J. C.; Ndili, A.; Ohshima, Y.; Overduin, J.; Salomon, M.; Santiago, D. I.; Shestople, P.; Solomonik, V. G.; Stahl, K.; Taber, M.; Van Patten, R. A.; Wang, S.; Wade, J. R.; Worden, P. W., Jr.; Bartel, N.; Herman, L.; Lebach, D. E.; Ratner, M.; Ransom, R. R.; Shapiro, I. I.; Small, H.; Stroozas, B.; Geveden, R.; Goebel, J. H.; Horack, J.; Kolodziejczak, J.; Lyons, A. J.; Olivier, J.; Peters, P.; Smith, M.; Till, W.; Wooten, L.; Reeve, W.; Anderson, M.; Bennett, N. R.; Burns, K.; Dougherty, H.; Dulgov, P.; Frank, D.; Huff, L. W.; Katz, R.; Kirschenbaum, J.; Mason, G.; Murray, D.; Parmley, R.; Ratner, M. I.; Reynolds, G.; Rittmuller, P.; Schweiger, P. F.; Shehata, S.; Triebes, K.; VandenBeukel, J.; Vassar, R.; Al-Saud, T.; Al-Jadaan, A.; Al-Jibreen, H.; Al-Meshari, M.; Al-Suwaidan, B.

    2015-11-01

    The Gravity Probe B mission provided two new quantitative tests of Einstein’s theory of gravity, general relativity (GR), by cryogenic gyroscopes in Earth’s orbit. Data from four gyroscopes gave a geodetic drift-rate of -6601.8 ± 18.3 marc-s yr-1 and a frame-dragging of -37.2 ± 7.2 marc-s yr-1, to be compared with GR predictions of -6606.1 and -39.2 marc-s yr-1 (1 marc-s = 4.848 × 10-9 radians). The present paper introduces the science, engineering, data analysis, and heritage of Gravity Probe B, detailed in the accompanying 20 CQG papers.

  13. National Library of Medicine

    MedlinePlus

    ... Now Available Learn more about the Zika virus, fibromyalgia, and how Designer Carmen Marc Valvo coped with ... Now Available Learn more about the Zika virus, fibromyalgia, and how Designer Carmen Marc Valvo coped with ...

  14. Vaccine to Confer to Nonhuman Primates Complete Protection Against Multistrain Ebola and Marburg Virus Infections

    DTIC Science & Technology

    2008-01-01

    Geisbert, J. Geisbert, K. Steele, K. McKee, D. Nagley, E. Johnson, G. Jaax, and C. Peters. 1995. Transmission of Ebola virus ( Zaire strain) to uninfected...Gao, F. Feldmann, S. Jones, and J. M. Wilson. 2006. Chimpanzee adenovirus vaccine protects against Zaire Ebola virus. Virology 346:394–401. 23. Leffel...virus vaccine that induces immune responses against both the Sudan and Zaire species of Ebola virus. J. Virol. 80:2738–2746. 41. Wang, D., A. L

  15. Error Analysis of Padding Schemes for DFT’s of Convolutions and Derivatives

    DTIC Science & Technology

    2012-01-31

    Geodaetica, 18,263-279. Oppenheim AV, Schafer RW (1975) Digital Signal Processing . Prentice-Hall, Inc., Englewood Cliffs, New Jersey. Schwarz KP... Oppenheim and Schäfer (1975). Many numerical tests have been done to show that this so-called zero padding improves the computation of Stokes...and (19) relate linear convolutions to corresponding cyclic convolutions. Equation (19) is the justification, originating in Oppenheim and Schäfer

  16. E=mc2 in theory and in practice

    NASA Astrophysics Data System (ADS)

    Friedlander, Michael W.

    2009-02-01

    Einstein and Oppenheimer are forever linked by that famous equation. Einstein derived it and Oppenheimer oversaw its terrible application. The Meaning of Genius is the subtitle that Silvan Schweber has chosen for his study of these two very different giants. Schweber is a theoretical physicist whose years at the Institute for Advanced Study in Princeton overlapped with those of Einstein and Oppenheimer, for whom he provides a perceptive comparison in his book's introductory chapter.

  17. The Effective Potential Energy Surfaces of the Nonadiabatic Collision

    DTIC Science & Technology

    2009-03-01

    8 The Born- Oppenheimer Approximation...2. Parameters used in the 1D propagation of wave packets...................................... 105 3. Processing steps for obtaining...equation was introduced, Born and Oppenheimer proposed that the dynamics of electrons could be treated separately from the dynamics of the nuclei in

  18. Ov or Tov?

    NASA Astrophysics Data System (ADS)

    Semiz, İbrahim

    2016-11-01

    The well-known equation for hydrostatic equilibrium in a static spherically symmetric spacetime supported by an isotropic perfect fluid is referred to as the Oppenheimer-Volkoff (OV) equation or the Tolman-Oppenheimer-Volkoff (TOV) equation in various General Relativity textbooks or research papers. We scrutinize the relevant original publications to argue that the former is the more appropriate terminology.

  19. Evaluation of the clinical usefulness of modulated arc treatment

    NASA Astrophysics Data System (ADS)

    Lee, Young Kyu; Jang, Hong Seok; Kim, Yeon Sil; Choi, Byung Ock; Kang, Young-Nam; Nam, Sang Hee; Park, Hyeong Wook; Kim, Shin Wook; Shin, Hun Joo; Lee, Jae Choon; Kim, Ji Na; Park, Sung Kwang; Kim, Jin Young

    2015-07-01

    The purpose of this study is to evaluate the clinical usefulness of modulated arc (mARC) treatment techniques. The mARC treatment plans for non-small-cell lung cancer (NSCLC) patients were made in order to verify the clinical usefulness of mARC. A pre-study was conducted to find the best plan condition for mARC treatment, and the usefulness of the mARC treatment plan was evaluated by comparing it with other Arc treatment plans such as tomotherapy and RapidArc plans. In the case of mARC, the optimal condition for the mARC plan was determined by comparing the dosimetric performance of the mARC plans developed by using various parameters, which included the photon energy (6 MV, 10 MV), the optimization point angle (6°- 10°intervals), and the total number of segments (36 - 59 segments). The best dosimetric performance of mARC was observed at a 10 MV photon energy, a point angle 6 degrees, and 59 segments. The treatment plans for the three different techniques were compared by using the following parameters: the conformity index (CI), homogeneity index (HI), the target coverage, the dose to the OARs, the number of monitor units (MU), the beam on time, and the normal tissue complication probability (NTCP). As a result, the three different treatment techniques showed similar target coverages. The mARC plan had the lowest V20 (volume of lung receiving > 20 Gy) and MU per fraction compared with both the RapidArc and the tomotherapy plans. The mARC plan reduced the beam on time as well. Therefore, the results of this study provide satisfactory evidence that the mARC technique can be considered as a useful clinical technique for radiation treatment.

  20. 75 FR 59707 - Electric Quarterly Reports; BM2 LLC; DJGW, LLC; Order on Intent To Revoke Market-Based Rate...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-09-28

    ... Issued September 22, 2010. Before Commissioners: Jon Wellinghoff, Chairman; Marc Spitzer, Philip D.... \\6\\ According to the Commission's records, the companies subject to this order failed to file...

  1. Embodied markedness of parity? Examining handedness effects on parity judgments.

    PubMed

    Huber, Stefan; Klein, Elise; Graf, Martina; Nuerk, Hans-Christoph; Moeller, Korbinian; Willmes, Klaus

    2015-11-01

    Parity is important semantic information encoded by numbers. Interestingly, there are hand-based effects in parity judgment tasks: right-hand responses are faster for even and left-hand responses for odd numbers. As this effect was initially explained by the markedness of the words even vs. odd and right vs. left, it was denoted as the linguistic markedness of response codes (MARC) effect. In the present study, we investigated whether the MARC effect differs for right and left handers. We conducted a parity judgment task, in which right- and left-handed participants had to decide whether a presented single or two-digit number was odd or even by pressing a corresponding response key. We found that handedness modulated the MARC effect for unit digits. While we replicated a regular MARC effect for right handers, there was no evidence for a MARC effect for left handers. However, closer inspection revealed that the MARC effect in left handers depended on the degree of left-handedness with a reversed MARC effect for most left-handed participants. Furthermore, although parity of tens digits interfered with the processing of unit digits, the MARC effect for tens digits was not modulated by handedness. Our findings are discussed in the light of three different accounts for the MARC effect: the linguistic markedness account, the polarity correspondence principle, and the body-specificity hypothesis.

  2. NASA Dual Precipitation Radar Arrives at Goddard

    NASA Image and Video Library

    The Dual-frequency Precipitation Radar (DPR) built by the Japan Aerospace Exploration Agency (JAXA) for the Global Precipitation Measurement (GPM) mission's Core Observatory arrived on Friday, Marc...

  3. Report on the Wisconsin-Stanford-Kansas-Davis-Florida State MURI on Scientific Challenges of Coated Conductors

    DTIC Science & Technology

    2007-03-30

    Films Made by the ex situ Conversion of PVD -BaF 2 Precursors," J. Materials Research 20, 1216-1233. (2005.) 4. D.M. Feldmann, D.C. Larbalestier, T...N.A. Nelson, D.C. Larbalestier, D.T. Verebelyi, X. Li X, M. Rupich. "Grain orientations and grain boundary networks of YBa 2Cu 3O.x films deposited by...boundaries in YBa 2Cu3 0 7 d and Y0o7Ca 0.3Ba 2Cu3O7-d thin film bicrystals." Accepted for publication in Journal of Materials Research, 2006. FSU Papers 1. M

  4. Percutaneous absorption of crotamiton in man following single and multiple dosing.

    PubMed

    Dika, E; Tosti, A; Goldovsky, M; Wester, R; Maibach, H I

    2006-01-01

    Crotamiton is a topical drug used in the treatment of scabies and pruritus. We determined its percutaneous absorption following single and multiple dosing in normal skin. We used in vivo measurement of percutaneous absorption of [14C] crotamiton in a multidose regimen by measuring urinary excretion and liquid scintillation counting in three groups of four healthy volunteers. The Feldmann urinary excretion method was utilized to ascertain percutaneous absorption. Our results showed that tape stripping does not increase percutaneous absorption of crotamiton; upon repeated application.

  5. Impact of Model Resolution and Snow Cover Modification on the Performance of Weather Forecasting and Research (WRF) Models of Winter Conditions that Contribute to Ozone Pollution in the Uintah Basin, Eastern Utah, Winter 2013. Trang T. Tran, Marc Mansfield and Seth Lyman Bingham Research Center, Utah State University

    NASA Astrophysics Data System (ADS)

    Tran, T. T.; Mansfield, M. L.; Lyman, S.

    2013-12-01

    The Uintah Basin of Eastern Utah, USA, has experienced winter ozone pollution events with ozone concentrations exceeding the National Ambient Air Quality Standard of 75 ppb. With a total of four winter seasons of ozone sampling, winter 2013 is the worst on record for ozone pollution in the basin. Emissions of volatile organic compounds (VOCs) and nitrogen oxides (NOx) from oil and gas industries and other activities provide the precursors for ozone formation. The chemical mechanism of ozone formation is non-linear and complicated depending on the availability of VOCs and NOx. Moreover, meteorological conditions also play an important role in triggering ozone pollution. In the Uintah Basin, high albedo due to snow cover, a 'bowl-shaped' terrain, and strong inversions that trap precursors within the boundary layer are important factors contributing to ozone pollution. However, these local meteorological phenomena have been misrepresented by recent numerical modeling studies, probably due to misrepresenting the snow cover and complex terrain of the basin. In this study, Weather Research and Forecasting (WRF) simulations are performed on a model domain covering the entire Uintah Basin for winter 2013 (Dec 2012 - Mar 2013) to test the impacts of several grid resolutions (e.g., 4000, 1300 and 800m) and snow cover modification on performance of models of the local weather conditions of the basin. These sensitivity tests help to determine the best model configurations to produce appropriate meteorological input for air-quality simulations.

  6. Body temperature and behavioral activities of four breeds of heifers in shade and full sun

    USDA-ARS?s Scientific Manuscript database

    Heifers from four breeds, eight of each breed, were housed in two types of feedlot pens – one with shade and the other with no shade (exposed to full sun). The breeds were: Black Angus, Charolais (white), MARC I (tan) and MARC III (dark red). The objectives were to determine whether shade made a ...

  7. Development of Fibroblast Cell Lines From the Cow Used to Sequence the Bovine Genome

    USDA-ARS?s Scientific Manuscript database

    Two cell lines, designated MARC.BGCF.2 and MARC.BGCF.1-3, were initiated from skin biopsies obtained from the Hereford cow whose DNA was used in sequencing the bovine genome. These cell lines were submitted to American Type Culture Collection (ATCC, Manassas, VA, USA) and will be made publicly avai...

  8. Information Technology.

    ERIC Educational Resources Information Center

    Marcum, Deanna; Boss, Richard

    1982-01-01

    Discusses a problem commonly encountered in library automation projects: the conversion from existing card catalog formats to machine readable catalog (MARC) records. Catalog formats, the advantages of full versus limited records, changing computer technology, the advantages of full MARC records, and record standardization are among the topics…

  9. Storage stability of sterilized liquid extracts from pomegranate peel

    USDA-ARS?s Scientific Manuscript database

    Pomegranate marc, a byproduct of commercial juice production, has shown promise as a starting material for the recovery of health promoting phenolic compounds. The stability of aqueous extracts prepared from pomegranate marc was evaluated in preparation to directly using these extracts as nutraceuti...

  10. MODS: The Metadata Object Description Schema.

    ERIC Educational Resources Information Center

    Guenther, Rebecca S.

    2003-01-01

    Focuses on the Metadata Object Description Schema (MODS) developed by the Library of Congress' Network Development and MARC Standards Office. Discuses reasons for MODS development; advantages of MODS; features of MODS; prospective uses for MODS; relationship with MARC and MARCXML; comparison with Dublin Core element set; and experimentation with…

  11. Government Publications in an Online Catalog: A Feasibility Study.

    ERIC Educational Resources Information Center

    Bowerman, Roseann; Cady, Susan A.

    1984-01-01

    This investigation of utilization of machine-readable bibliographic records for government publications in online public access catalogs consists of a literature search, identification of applications of Government Printing Office (GPO) MARC tapes by bibliographic services and libraries, sampling GPO MARC test tape and profiling depository…

  12. Optimization and analysis of gas turbine engine blades

    NASA Technical Reports Server (NTRS)

    Vandenbrink, D. J.; Hopkins, D. A.

    1987-01-01

    A gas turbine engine blade design is optimized using STAEBL. To validate the STAEBL analysis, the optimized blade design is analyzed using MARC, MHOST and BEST3D. The results show good agreement between STAEBL, MARC, and MHOST. The conclusion is that STAEBL can be used to optimize an engine blade design.

  13. Development of cell lines from the sheep used to construct the CHORI-243 ovine BAC library

    USDA-ARS?s Scientific Manuscript database

    Two cell lines, designated MARC.OVSM and MARC.OKF, were initiated from the aorta and kidney, respectively, obtained from the Texel ram used to make the CHORI-243 Ovine BAC library. These cell lines have been submitted to the NIA Aging Cell Repository at the Coriell Cell Respositories, Camden, NJ, U...

  14. Re-Casting the U.S.-Mexico Border Security Net

    DTIC Science & Technology

    2014-03-01

    of David Shirk) http://www.hsdl.org/?view&did=733428, 21 135 Ibid. 136 Marc R. Rosenblum and William A. Kandel , Interior Immigration Enforcement...sgp/crs/homesec/R42138.pdf. Rosenblum, Marc R., and William A. Kandel . Interior Immigration Enforcement: Programs Targeting Criminal Aliens

  15. Letter Report Summarizing Disposal Methods for Drummed Soil Cuttings, Water, and Field Generated Waste Supplementary Remedial Investigation/Feasibility (RI/FS) of Umatilla Depot Activity (UMDA), Hermiston, Oregon

    DTIC Science & Technology

    1997-05-23

    74 % Terphenyl-d 14 EPA 8270 81 % BENZENE 71-43-2 Benzene EPA 8260 ə ug/L 99 PHILIP BY-P~aRODCECOVY GROIP % REGN To: MARC STRICKLER Philip...Benzene EPA 8260 ə ug/L PHILIP BY-PRODUCT RECO VERY GROIUP NNSTEN REGN To: MARC STRICKLER Philip Environmental Laboratory 955 Powell Avenue S.W

  16. STS-61C, Columbia flight

    NASA Astrophysics Data System (ADS)

    Stluka, Edward F.

    1987-02-01

    The performance of the Marshall Amateur Radio Club Experiment (MARCE) is reviewed. The responses, from the World Wide Amateur Radio Ground Stations, who received the Columbia to Earth direct radio downlinks, are discussed. Likewise, the MARCE radio relay link from Columbia through the AMSAT OSCAR AO-10 satellite to Earth is reviewed.

  17. STS-61C, Columbia flight

    NASA Technical Reports Server (NTRS)

    Stluka, Edward F.

    1987-01-01

    The performance of the Marshall Amateur Radio Club Experiment (MARCE) is reviewed. The responses, from the World Wide Amateur Radio Ground Stations, who received the Columbia to Earth direct radio downlinks, are discussed. Likewise, the MARCE radio relay link from Columbia through the AMSAT OSCAR AO-10 satellite to Earth is reviewed.

  18. Environmental footprints of beef production at the U.S. Meat Animal Research Center

    USDA-ARS?s Scientific Manuscript database

    The environmental footprints of beef produced at the U.S. Meat Animal Research Center (MARC) in Clay Center, Nebraska were determined to quantify improvements achieved over the past 40 years. Relevant information for MARC operations was gathered and used to represent their production system with the...

  19. A simulation-based approach for evaluating and comparing the environmental footprints of beef production systems

    USDA-ARS?s Scientific Manuscript database

    A methodology was developed and used to determine environmental footprints of beef produced at the U.S. Meat Animal Research Center (MARC) in Clay Center, Nebraska with the goal of quantifying improvements achieved over the past 40 years. Relevant information for MARC operations was gathered and use...

  20. Environmental footprints of beef produced at the U.S. Meat Animal Research Center

    USDA-ARS?s Scientific Manuscript database

    The environmental footprints of beef produced at the U.S. Meat Animal Research Center (MARC) in Clay Center, Nebraska were determined through a simulation of their production system. Relevant information for MARC operations was gathered and used to establish parameters representing their production ...

  1. MODS: The Metadata Object Description Schema.

    ERIC Educational Resources Information Center

    Guenther, Rebecca S.

    2003-01-01

    Focuses on the Metadata Object Description Schema (MODS) developed by the Library of Congress' Network Development and MARC Standards Office. Discuses reasons for MODS development; advantages of MODS; features of MODS; prospective uses for MODS; relationship with MARC and MARCXML; comparison with Dublin Core element set; and experimentation with…

  2. IFLA General Conference, 1986. Open Forum on IFLA Core Programmes. Papers.

    ERIC Educational Resources Information Center

    International Federation of Library Associations and Institutions, The Hague (Netherlands).

    Papers presented at an open forum on IFLA core programs held at the 1986 general conference of IFLA include: (1) "The Current Activities of the IFLA International MARC (Machine Readable Cataloging) Programme: International MARC Project--Deutsche Bibliothek (IMP-DB)," (Dieter Wolf, Germany), which reviews the duties of the IMP-DB program…

  3. Poor Americans: How the Poor White Live.

    ERIC Educational Resources Information Center

    Pilisuk, Marc; Pilisuk, Phyllis

    Contents of this book include the following essays which originally appeared in "Transaction" magazine: (1) "Poor Americans: an introduction," Marc Pilisuk and Phyllis Pilisuk; (2) "How the white poor live," Marc Pilisuk and Phyllis Pilisuk; (3) "The culture of poverty," Oscar Lewis; (4) "Life in Appalachia--the case of Hugh McCaslin," Robert…

  4. Cataloging with AACR2R and USMARC: For Books, Computer Files, Serials, Sound Recordings, Videorecordings.

    ERIC Educational Resources Information Center

    Fritz, Deborah A.

    Machine-Readable Cataloging (MARC) is the dominant format for the bibliographic cataloging of all types of library materials. This source cross references "Anglo-American Cataloging Rules, 2nd ed., 1988 revision" (AACR2R), MARC tags/subfields, and interpretations for Library of Congress rules for each of the major media categories. This…

  5. Automation at the University of Georgia Libraries.

    ERIC Educational Resources Information Center

    Christoffersson, John G.

    1979-01-01

    Presents the design procedures, bibliographic system, file structures, acquisitions and circulation systems, functional implementation, and future development of the Managing Resources for University Libraries (MARVEL) data base at the University of Georgia Libraries, which accepts MARC input from OCLC and Library of Congress (LC) MARC tapes. (CWM)

  6. Poor Americans: How the Poor White Live.

    ERIC Educational Resources Information Center

    Pilisuk, Marc; Pilisuk, Phyllis

    Contents of this book include the following essays which originally appeared in "Transaction" magazine: (1) "Poor Americans: an introduction," Marc Pilisuk and Phyllis Pilisuk; (2) "How the white poor live," Marc Pilisuk and Phyllis Pilisuk; (3) "The culture of poverty," Oscar Lewis; (4) "Life in Appalachia--the case of Hugh McCaslin," Robert…

  7. Standards for Cataloging Nonprint Materials. Third Edition.

    ERIC Educational Resources Information Center

    Quinly, William J.; And Others

    Rules for cataloging non-print media are presented. The publication is devoted exclusively to cataloging standards since coding of many non-print media is included in the Library of Congress MARC system. All elements which should appear on the cataloging card are identified; the elements of the description are described with the MARC format in…

  8. [Are there auditory processing and perception disorders in children with dyslexia?].

    PubMed

    Schmidt, R; Winter, K; Tesch-Römer, C; Behrndt, S M; Steffen, M; Nawka, T

    2007-01-01

    In this paper the dichotic tests and the CERA (Cortical Evoked Response Audiometry) of children with dyslexia had been examined, in order to find out if there are auditory processing and perception disorders. 33 children with dyslexia had been compared with 28 children without problems of writing and reading. The mean age of the children was 9 years. All of the children had been examined by the following audiometric measurements: tympanometry, pure-tone-audiometry, speech-audiometry, dichotic Tests by Uttenweiler and Feldmann and the Cortical Evoked Response Audiometry (CERA) rated according to Esser. The intelligence quotients were in the group of dyslexic children significantly lower. The Uttenweiler and Feldmann tests were in dyslexic children significantly lower in the control group as well. The late cortical responses ware normal or near normal in both groups. Dichotic speech tests indicate central auditory processing and perception deficits in dyslexia. These tests are confounded, however, by attention and memory deficits. The CERA rated according to Esser does not point out to these auditory disorders in dyslexia.

  9. Energy transfer: Resonance is the key for coherence

    NASA Astrophysics Data System (ADS)

    Turner, Daniel B.

    2017-02-01

    The process of electronic energy transfer between molecules has long fascinated chemists. Femtosecond spectroscopy measurements of a series of molecular dimers now reveal signals that arise from non-Born-Oppenheimer coupling, suggesting a new mechanism to enhance energy transfer.

  10. Inaugural Technology Showcase Draws Hundreds | FNLCR

    Cancer.gov

    Before a crowded auditorium of science and business professionals at the Frederick National Laboratory for Cancer Research’s Advanced Technology Research Facility (ATRF), Joost Oppenheim, M.D., had just finished his presentation about a compound th

  11. Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

    NASA Astrophysics Data System (ADS)

    Page, M.; Saxe, P.; Adams, G. F.; Lengsfield, B. H., III

    1984-02-01

    It is shown how the invariance of the Born—Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.

  12. Einstein and General Relativity: Historical Perspectives.

    ERIC Educational Resources Information Center

    Chandrasekhar, S.

    1979-01-01

    This paper presented in the 1978 Oppenheimer Memorial Lecture at Los Alamos Scientific Laboratories on August 17, 1978, discusses Einstein's contributions to physics, in particular, his discovery of the general theory of relativity. (HM)

  13. Einstein and General Relativity: Historical Perspectives.

    ERIC Educational Resources Information Center

    Chandrasekhar, S.

    1979-01-01

    This paper presented in the 1978 Oppenheimer Memorial Lecture at Los Alamos Scientific Laboratories on August 17, 1978, discusses Einstein's contributions to physics, in particular, his discovery of the general theory of relativity. (HM)

  14. Listings: Science in culture 2015

    NASA Astrophysics Data System (ADS)

    Cressey, Daniel

    2015-01-01

    Explore the gory glories of forensic science, grapple with Tom Stoppard's take on consciousness, learn what it takes to live on Mars, re-enter Jurassic Park, dive into a coral reef and dally with Robert Oppenheimer. Daniel Cressey reports.

  15. Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate.

    PubMed

    Zhou, Yanzi; Zhang, Yingkai

    2011-02-07

    The acylation mechanism of a prototypical serine protease trypsin and its complete free energy reaction profile have been determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations with umbrella sampling.

  16. Next generation extended Lagrangian first principles molecular dynamics

    NASA Astrophysics Data System (ADS)

    Niklasson, Anders M. N.

    2017-08-01

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

  17. Next generation extended Lagrangian first principles molecular dynamics.

    PubMed

    Niklasson, Anders M N

    2017-08-07

    Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

  18. Earthquake Information System

    NASA Astrophysics Data System (ADS)

    1991-01-01

    IAEMIS (Integrated Automated Emergency Management Information System) is the principal tool of an earthquake preparedness program developed by Martin Marietta and the Mid-America Remote Sensing Center (MARC). It is a two-component set of software, data and procedures to provide information enabling management personnel to make informed decisions in disaster situations. The NASA-developed program ELAS, originally used to analyze Landsat data, provides MARC with a spatially-oriented information management system. Additional MARC projects include land resources management, and development of socioeconomic data.

  19. Improving the sludge conditioning potential of moringa seed

    NASA Astrophysics Data System (ADS)

    Ademiluyi, Joel O.; Eze, Romanus M.

    1990-01-01

    In the search for a cheaper material to effectively condition sludge, oil-free moringa seed was prepared and tested. A Soxhlet apparatus was used to extract the oil from moringa seed ( Moringa oleifera). The oil-free seed (marc) has been found to have higher conditioning potential than the ordinary moringa seed. However, the traditional ferric chloride is still a better sludge conditioner than moringa seed marc. For the digested domestic sludge used, optimum conditioning dosages were found to be 0.6, 0.80, and 1.10% of the total solids for ferric chloride, marc of the moringa seed, and ordinary moringa seed, respectively. Since little or no operational material is lost in the extraction process, the moringa seed marc is a promising conditioner in place of the ordinary seed.

  20. Techniques for improving reliability of computers

    NASA Technical Reports Server (NTRS)

    Cater, W. C.; Mccarthy, C. E.; Jessep, D. C.; Wadia, A. B.; Milligan, F. G.; Bouricius, W. G.

    1972-01-01

    Modular design techniques improve methods of error detection, diagnosis, and recovery. Theoretical computer (MARCS (Modular Architecture for Reliable Computer Systems)) study deals with postulated and modeled technology indigenous to 1975-1980. Study developments are discussed.

  1. Automated Psychological Categorization via Linguistic Processing System

    DTIC Science & Technology

    2004-09-01

    categorizing large amounts of documents. 36 Brucher, Heide, Knolmayer, Gerhard, Mittermayer and...Washington 6, D.C. December 1962. Brucher, Heide, Gerhard Knolmayer and Marc-Andre Mittermayer . “Document Classification Methods for Organizing

  2. Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs

    EPA Science Inventory

    We have conducted numerical simulation studies to assess the potential for injection-induced fault reactivation and notable seismic events associated with shale-gas hydraulic fracturing operations. The modeling is generally tuned toward conditions usually encountered in the Marce...

  3. NASA Now: Dawn: Mission to the Asteroid Belt

    NASA Image and Video Library

    In this NASA Now program, Marc Rayman, chief engineer for the Dawn mission, discusses ion propulsion, Newton’s laws and bodies in the solar system. This mission will help NASA understand what the...

  4. Commercial Float Zone Furnace

    NASA Image and Video Library

    1996-05-25

    S77-E-5094 (25 May 1996) --- Astronaut Marc Garneau, mission specialist representing the Canadian Space Agency (CSA), stands at the Commercial Float Zone Furnace (CFZF) in the Spacehab Module onboard the Earth-orbiting Space Shuttle Endeavour.

  5. Water extracts from winery by-products as tobacco defense inducers.

    PubMed

    Benouaret, Razik; Goujon, Eric; Trivella, Aurélien; Richard, Claire; Ledoigt, Gérard; Joubert, Jean-Marie; Mery-Bernardon, Aude; Goupil, Pascale

    2014-10-01

    Water extracts from winery by-products exhibited significant plant defense inducer properties. Experiments were conducted on three marc extracts containing various amounts of polyphenols and anthocyanins. Infiltration of red, white and seed grape marc extracts into tobacco leaves induced hypersensitive reaction-like lesions with cell death evidenced by Evans Blue staining. The infiltration zones and the surrounding areas revealed accumulation of autofluorescent compounds under UV light. Leaf infiltration of the three winery by-product extracts induced defense gene expression. The antimicrobial PR1, β-1,3-glucanase PR2, and chitinase PR3 target genes were upregulated locally in tobacco plants following grape marc extract treatments. The osmotin PR5 transcripts accumulated as well in red marc extract treated-tobacco leaves. Overall, the winery by-product extracts elicited an array of plant defense responses making the grape residues a potential use of high value compounds.

  6. Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs

    EPA Science Inventory

    We have conducted numerical simulation studies to assess the potential for injection-induced fault reactivation and notable seismic events associated with shale-gas hydraulic fracturing operations. The modeling is generally tuned toward conditions usually encountered in the Marce...

  7. Payload specialist Garneau displays Sunphotometer

    NASA Image and Video Library

    1984-10-08

    Payload specialist Marc Garneau displays a Canadian made Sunphotometer, part of a package of experiments which he is concentrating on during this mission. He is sitting on the Challenger's flight deck at the aft station.

  8. New Combo Pill Offers Hope to Hepatitis C Patients Who Fail Other Treatment

    MedlinePlus

    ... Bourliere, from the Hospital Saint Joseph in Marseilles, France. This new pill is being developed as a ... Marc Bourliere, M.D., Hospital Saint Joseph, Marseilles, France; David Bernstein, M.D., chief, hepatology, Northwell Health, ...

  9. Signaling motifs and Weber's law.

    PubMed

    Ferrell, James E

    2009-12-11

    New experimental and theoretical studies reported by Uri Alon, Marc Kirschner, and colleagues in this issue of Molecular Cell suggest that Weber's law of sensory perception may apply to a number of cell signaling processes.

  10. 78 FR 40739 - Notice of Agreements Filed

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-08

    .... Moller-Maersk A/S and Hapag-Lloyd AG. Filing Party: Robert K. Magovern, Esq.; Cozen O'Connor; 1627 I... Party: Marc J. Fink, Esquire; Cozen O'Connor; 1627 I Street NW., Suite 1100; Washington, DC...

  11. 75 FR 49494 - Statement of Organization, Functions, and Delegations of Authority; Office of the National...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-13

    ... HUMAN SERVICES Office of the Secretary Statement of Organization, Functions, and Delegations of Authority; Office of the National Coordinator for Health and Information Technology; Correction AGENCY... office names. FOR FURTHER INFORMATION CONTACT: Marc Weisman, Office of the National Coordinator, Office...

  12. Astronauts Crippen and Payload specialist Garneau in front of SMS

    NASA Technical Reports Server (NTRS)

    1984-01-01

    Astronaut Robert Crippen, left, crew commander, and Payload Specialist Marc Garneau stand in front of the Shuttle Mission Simulator (SMS) in the mockup and integration laboratory during a press conference prior to their STS 41-G mission.

  13. 78 FR 45592 - Shipping Coordinating Committee; Notice of Committee Meeting

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-29

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF STATE Shipping Coordinating Committee; Notice of Committee Meeting The Shipping Coordinating Committee (SHC) will conduct an..., 2013. Marc Zlomek, Executive Secretary, Shipping Coordinating Committee, Department of State. BILLING...

  14. Report on Transmission Cost Allocation for RTOs and Others (Presentation)

    SciTech Connect

    Coles, L.

    2011-06-01

    Presented at the MARC 2011 Annual Conference, 6 June 2011, Rapid City, South Dakota. This presentation provides an overview of the latest research findings and policy developments pertaining to cost allocation and new variable generation resources on the power grid.

  15. Hurricane Katrina: Utilization of Private, Non-Governmental Health Professionals Time for New Strategies

    DTIC Science & Technology

    2006-09-01

    and Social Psychology 83, no. 4 (2002): 817, 825. 57 John Wilson and Marc Musick , "The Effects of Volunteering on the Volunteer," Duke Law... Marc Musick . "The Effects of Volunteering on the Volunteer." Duke Law, http://www.law.duke.edu/journals/lcp/articles/lcp62dAutumn1999p141.htm...Wilson and Musick , “The Effects of Volunteering on the Volunteer,” 9. 39 VII. STRATEGIC PLANNING TO FACILITATE IMPLEMENTATION A. FUNDAMENTAL

  16. Total Army Personnel Database Reliability Study.

    DTIC Science & Technology

    2007-11-02

    Automated Card (MARC), or the Smart Card . The FMS is a software package which is designed to link the TAP-DB with the field PACs using a Windows-based...environment. The Smart Card has a computer chip in it which can securely store data such as personnel information. 3. To recommend future directions for...Century technology. The use of developed capabilities such as the Multi-technology Automated Reader Card (MARC), or Smart Card as it is often called. We

  17. Video Data Management System Archives and Provides Online Access to NOAA Deep-Sea Corals Digital Video and Image Data

    DTIC Science & Technology

    2008-09-01

    System (OAS) and NCDDC’s MERMAid catalogs, CoRIS and OER Digital Atlas databases. II. VIDEO AND IMAGE DATA MANAGEMENT The primary media currently...protocol. • A crosswalk and converter in the MERMAid system (NCDDC online catalog) enables sharing common metadata in both FGDC and MARC21 metadata...records provide the descriptive information for both NOAALINC and MERMAid metadata discovery tools (Figure 4). Figure 4. FGDC-MARCXML-MARC21 Metadata

  18. Modeling and Simulation of a Gallium Nitride (GaN) Betavoltaic Energy Converter

    DTIC Science & Technology

    2016-06-01

    ARL-TR-7675 ● JUNE 2016 US Army Research Laboratory Modeling and Simulation of a Gallium Nitride (GaN) Betavoltaic Energy ...Laboratory Modeling and Simulation of a Gallium Nitride (GaN) Betavoltaic Energy Converter by Marc S Litz and Johnny A Russo Sensors and Electron...GaN) Betavoltaic Energy Converter 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) William B Ray II, Marc S

  19. Basic Skills Resource Center: Documentation and Phaseover Report for the Military Educators Resource NETWORK

    DTIC Science & Technology

    1985-01-01

    educational programs, and organizations (all, hopefully, with contact persons included for referral). The specifications for these two files vary...field of two alphabetic characters and five numerals. Example: BL00024. Data Element: Personal Author Mnemonic: AU MARC Tag: 100; first indicator always...field of up to 20 characters entered in the repeatable subfield Sa. Data Element: Personal Added Entry Mnemonic: AE MARC Tag: 700; first indicator is

  20. An Evaluation of the VISION Execution System Demonstration Prototypes

    DTIC Science & Technology

    1991-01-01

    254731 ý-ELECTE "An valuation of the VISONExecution System Demonstration Prototypes Patricia M-. Boren, Karen E. Isaacson, Judith E. Payne , Marc...Isaacson, Judith E. Payne , Marc L. Robbins, Robert S. Tripp Prepared for the United States Army A co,".I, For RAND? Approved for. public relase...manuscript. Jeffrey Crisci and Cecilia Butler, formerly of the Army Materiel Command (AMC) and currently with the Strategic Logistics Agency (SLA), were

  1. Nonstate Actors and the Open Border Policy: The Border Security Case Study of Nepal and India

    DTIC Science & Technology

    2014-12-01

    immigrationpolicy.org/sites/default/files/docs/Goddard %20Part%20II%20-%20Smuggling%20020112.pdf. 29 Marc Rosenblum and William Kandel , Interior Immigration...Enforcement: Programs Targeting Criminal Aliens (Washington, DC: Congressional Research Service, 2013), 1. 30 Ibid. 31 Ibid., 3. 32 Rosenblum and Kandel ...election/. Rose, Leo E. Nepal Strategy for Survival. Kathmandu, Nepal: Mandala Book Point, 1971. Rosenblum, Marc, and William Kandel . Interior

  2. The Potential Dependence of Surface Plasmon-Enhanced Second Harmonic Generation at Thin Film Silver Electrodes.

    DTIC Science & Technology

    1983-11-01

    Phy. Rev. B8, 3797 (1981). 11. R. T. Deck and D . Sarid , J. Opt. Soc. Am. 72, 1603 (1982). 12. R. K Corn and M. R. Philpott, "Surface Plasmon-Enhanced...Elctroes . PERFORMING ORG. REPORT NUMBER 7. AUTHOR(*) 11. CONTRACT OR GRANT NUNSERfs) cl Robert M. Corn, Marco Romagnoli, Marc D . Levenson and Michael R...M. Corn Marco Romagnoli Marc D . Levenson Michael R. Philpott Submitted to Chemical Plwysics Leiters IBM Research Laboratory, K33/291 5600 Cottle Road

  3. Investigation of Superplastic Behavior in FSP 5083 Aluminum Alloy

    DTIC Science & Technology

    2007-06-01

    Mishra, M. Mahoney, “Microstructural investigation of friction stir welded 7050 -T651 aluminum .” Acta Materialia. Vol. 51 (2007...SUPERPLASTIC BEHAVIOR IN FSP 5083 ALUMINUM ALLOY by Marc Thompson Bland June 2007 Thesis Advisor: Terry R. McNelley Co-Advisor...COVERED Master’s Thesis 4. TITLE AND SUBTITLE Investigation of Superplastic Behavior in FSP 5083 Aluminum Alloy 6. AUTHOR(S) Marc Thompson Bland

  4. Dealing with a Nuclear Iran: Applying Historical Lessons in Deterrence

    DTIC Science & Technology

    2012-02-15

    Israel is widely considered to have acquired nuclear weapons in the late 1960’ s . Although never acknowledged, the “overall consensus is that Israel...Harvard University Press, 1960), 3-20. 4 Ibid, 6. 5 Ibid, 187. 6 Frank C. Zagare and D. Marc Kilgour, Perfect Deterrence (Cambridge, UK...11 December 2011). Zagare , Frank C., and D. Marc Kilgour. Perfect Deterrence. Cambridge, UK: Cambridge University Press, 2000.

  5. Evaluation of MHOST analysis capabilities for a plate element. [finite element modeling

    NASA Technical Reports Server (NTRS)

    Lee, Ho-Jun; Abumeri, Galib H.; Brown, Helen C.

    1992-01-01

    Results of the evaluation of the static, buckling, and free vibration analyses capabilities of MHOST for the plate elements are presented. Two large scale, general purpose finite element codes (MARC and MSC/NASTRAN) are used to validate MHOST. Comparisons of MHOST results with those from MARC and MSC/NASTRAN show good agreement and indicate that MHOST can be used with confidence to perform the aforementioned analyses using the plate element.

  6. Probing Milky Way's hot gas halo density distribution using the dispersion measure of pulsars

    NASA Astrophysics Data System (ADS)

    Zhezher, Ya. V.; Nugaev, E. Ya.; Rubtsov, G. I.

    2016-03-01

    A number of recent studies indicates a significant amount of ionized gas in a form of the hot gas halo around the Milky Way. The halo extends over the region of 100 kpc and may be acountable for the missing baryon mass. In this paper we calculate the contribution of the proposed halo to the dispersion measure (DM) of the pulsars. The Navarro, Frenk, and White (NFW), Maller and Bullock (MB), and Feldmann, Hooper, and Gnedin (FHG) density distibutions are considered for the gas halo. The data set includes pulsars with the distance known independently from the DM, e.g., pulsars in globular clusters, LMC, SMC and pulsars with known parallax. The results exclude the NFW distribution for the hot gas, while the more realisticMB and FHG models are compatible with the observed dispersion measure.

  7. Coupled plasmon-exciton hybrid excitations in colloidal gold nanorods coated with J-aggregated dye molecules (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Simon, Thomas; Melnikau, Dimitry; Sanchez-Iglesia, Ana; Grzelczak, Marek; Liz-Marzán, Luis M.; Rakovich, Yury P.; Feldmann, Jochen; Urban, Alexander S.

    2016-09-01

    Strong coupling of plasmons and excitons can form hybrid states, the so called "plexcitons". Especially with molecular J-aggregated dye molecules strong interaction becomes observable even under ambient conditions. In our work we investigate the nature of plexcitonic states formed in gold nanorods coated with a cyanine dye by transient absorption spectroscopy. We demonstrate that plexcitons show tunable plasmonic and excitonic non-linear optical behaviour. Our experimental data can be explained on the basis of a simple Lorentz oscillator model. We find that both the quality factor and the coupling strength between plasmons and excitons can be optically manipulated on an ultrashort time scale. T. Simon, D. Melnikau, A. Sánchez-Iglesias, M. Grzelczak, L. Liz-Marzán, Y. Rakovich, J. Feldmann and A. Urban, Exploring the optical non-linearities of plasmon-exciton hybrid resonances in coupled colloidal nanostructures, submitted (2016)

  8. From the tumor-inducing principle to plant biotechnology and its importance for society.

    PubMed

    Angenon, Geert; Van Lijsebettens, Mieke; Van Montagu, Marc

    2013-01-01

    This dialogue was held between the Guest Editors of the Special Issue on "Plant Transgenesis" of the Int. J. Dev. Biol. and Marc Van Montagu. Research in the group of Marc Van Montagu and Jeff Schell in the 1970s was essential to reveal how the phytopathogenic bacterium Agrobacterium tumefaciens transfers DNA to host plants to cause crown gall disease. Knowledge of the molecular mechanism underlying gene transfer, subsequently led to the development of plant transgene technology, an indispensable tool in fundamental plant research and plant improvement. In the early 1980s, Marc Van Montagu founded a start-up company, Plant Genetic Systems, which successfully developed insect-resistant plants, herbicide-tolerant plants and a hybrid seed production system based on nuclear male sterility. Even before the first transgenic plant had been produced, Marc Van Montagu realized that the less developed countries might benefit most from plant biotechnology and throughout his subsequent career, this remained a focus of his efforts. After becoming emeritus professor, he founded the Institute of Plant Biotechnology Outreach (IPBO), which aims to raise awareness of the major role that plant biotechnology can play in sustainable agricultural systems, especially in less developed countries. Marc Van Montagu has been honored with many prizes and awards, the most recent being the prestigious World Food Prize 2013. In this paper, we look to the past and present of plant biotechnology and to the promises this technology holds for the future, on the basis of the personal perspective of Marc Van Montagu.

  9. Digital Subtraction MR Angiography Roadmapping for Magnetic Steerable Catheter Tracking

    PubMed Central

    Martin, Alastair J.; Lillaney, Prasheel; Saeed, Maythem; Losey, Aaron D.; Settecase, Fabio; Evans, Lee; Arenson, Ronald L.; Wilson, Mark W.; Hetts, Steven W.

    2014-01-01

    Purpose To develop a high temporal resolution MR imaging technique that could be employed with magnetically-assisted remote control (MARC) endovascular catheters. Materials and Methods A technique is proposed based on selective intra-arterial injections of dilute MR contrast at the beginning of a fluoroscopic MR angiography acquisition. The initial bolus of contrast is used to establish a vascular roadmap upon which MARC catheters can be tracked. The contrast to noise ratio of the achieved roadmap was assessed in phantoms and in a swine animal model. The ability of the technique to permit navigation of activated MARC catheters through arterial branch points was evaluated. Results The roadmapping mode proved effective in phantoms for tracking objects and achieved a contrast to noise ratio of 35.7 between the intra and extra-vascular space. In vivo, the intra-arterial enhancement strategy produced roadmaps with a contrast to noise ratio of 42.0. The artifact produced by MARC catheter activation provided signal enhancement patterns on the roadmap that experienced interventionalists could track through vascular structures. Conclusion A roadmapping approach with intra-arterial CE-MRA is introduced for navigating the MARC catheter. The technique mitigates the artifact produced by the MARC catheter, greatly limits the required SAR, permits regular roadmap updates due to the low contrast agent requirements, and proved effective in the in vivo setting. PMID:24797218

  10. A BABAR sensitivity study on the search for the invisible decay of J/psi in B+/- mesons going to K*+/- J/psi

    NASA Astrophysics Data System (ADS)

    Cheaib, Racha

    We present a sensitivity study on the search for J/psi → nu nu in B+/- → K*+/- J/psi using data from the BABAR experiment at the SLAC National Accelerator Laboratory. The decay is highly suppressed in the Standard Model and thus is a possible window for new physics such as supersymmetry and dark matter. Hadronic tag reconstruction is employed for the analysis, where one B is fully reconstructed using hadronic decay modes. The remaining tracks and clusters are attributed to the signal B on which the B+/- → K*+/- J/psi cut-based signal selection is applied. The associated K* is allowed to decay via two modes, Mode 1: K* +/- → K0S pi+/- and Mode 2: K* +/- → K+/- pi 0. The approach is to reconstruct a K*+/- candidate, the only signature in a signal event, and calculate the recoiling mass. The data is left blinded in the signal region and only a range of the branching fraction limits is calculated to determine the sensitivity. The result for Mode 1 is an upper limit, at the 90% confidence level, on B (J/psi → nunu) of 9.13 x 10-2 using the Barlow method and 11.10 x 10-2 using the Feldmann-Cousins method. The upper limit for Mode 2, also at the 90% CL, is estimated to be 2.49 x 10-2 and 2.98 x 10-2 using Barlow and Feldmann-Cousins respectively. The branching fractions thus yield a sensitivity of order 10-2. Although the result is not an improvement on the current J/psi → nu nu limits, this method can be extended to other cc¯ quarkonium modes and could further yield a much better result with data from the newly approved SuperB experiment, the extension of BABAR to higher luminosities.

  11. Dynamical features of interference phenomena in the presence of entanglement

    SciTech Connect

    Kaufherr, T.; Aharonov, Y.; Nussinov, S.; Popescu, S.; Tollaksen, J.

    2011-05-15

    A strongly interacting, and entangling, heavy nonrecoiling external particle effects a significant change of the environment. Described locally, the corresponding entanglement event is a generalized electric Aharonov-Bohm effect, which differs from the original one in a crucial way. We propose a gedanken interference experiment. The predicted shift of the interference pattern is due to a self-induced or ''private'' potential difference experienced while the particle is in vacuum. We show that all nontrivial Born-Oppenheimer potentials are ''private'' potentials. We apply the Born-Oppenheimer approximation to interference states. Using our approach, we calculate the relative phase of the external heavy particle as well as its uncertainty throughout an interference experiment or entanglement event. We thus complement the Born-Oppenheimer approximation for interference states.

  12. Mass radius relation of compact stars in the braneworld

    SciTech Connect

    Castro, Luis B.; Menezes, Débora P.; Alloy, Marcelo D. E-mail: alloy@uffs.edu.br

    2014-08-01

    The braneworld scenario, based on the fact that the four dimension space-time is a hyper-surface of a five dimensional manifold, was shown to deal in a satisfactory way with the hierarchy problem. In this work we study macroscopic stellar properties of compact stars from the braneworld point of view. Using neutron star equations of state, we test the possibility of extra dimensions by solving the brane Tolman-Oppenheimer-Volkoff equations obtained for three kinds of possible compact objects: hadronic, hybrid and quark stars. By comparing the macroscopic solutions with observational constraints, we establish a brane tension lower limit and the value for which the Tolman-Oppenheimer-Volkoff equations in the braneworld converge to the usual Tolman-Oppenheimer-Volkoff equations.

  13. Antiproton-hydrogen atom rearrangement-annihilation cross section

    SciTech Connect

    Morgan, D.L. Jr.

    1986-08-22

    For antiproton energies of several eV or less, annihilation in matter occurs through atomic rearrangement processes in which the antiproton becomes bound to a nucleus prior to annihilation. Existing calculations of the antiproton-hydrogen atom rearrangement cross section are semiclassical and employ the Born-Oppenheimer approximation. They also employ various arguments in regard to the behavior of the system when the Born-Oppenheimer approximation breaks down at small antiproton-proton separations. These arguments indicate that rearrangement is essentially irreversible. In the present study, a detailed investigation was made of the antiproton-hydrogen atom system when the Born-Oppenheimer approximation breaks down. The results of this study indicate that the previous arguments were approximately correct, but that there is a significant probability for rearrangement reversing prior to annihilation. This probability is estimated to be about 20%. 8 refs., 4 figs., 2 tabs.

  14. Details and consequences of the nonadiabatic coupling in the Cl(2P) + H2 reaction.

    PubMed

    Alexander, Millard H; Capecchi, Gabriella; Werner, Hans-Joachim

    2004-01-01

    In an investigation of nonadiabaticity in the Cl + H2 reaction we examine the various coupling terms responsible. By neglecting various of these terms, we show that the spin-orbit coupling in the Cl atom is primarily responsible for non Born-Oppenheimer effects in this reaction, and that the anisotropies in the contributing electronic potential energy surfaces as well as Coriolis terms, are considerably weaker in their effect. Neglect of all coupling except spin-orbit leads to little change in the calculated reaction probabilities both for the Born-Oppenheimer allowed [Cl(2P3/2) + H2] and Born-Oppenheimer forbidden [Cl(2P1/2) + H2] reactions. This implies that one can safely neglect the coupling between different values of the electronic projection quantum number omega. Consequently, the computational effort involved in an accurate quantum scattering treatment of this (and, hopefully, other similar reactions) can be substantially reduced.

  15. Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

    SciTech Connect

    Sutcliffe, Brian T.; Woolley, R. Guy

    2014-01-21

    In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

  16. An isotopic mass effect on the intermolecular potential

    SciTech Connect

    Herman, Michael F.; Currier, Robert Patrick; Clegg, Samuel M.

    2015-09-28

    The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born–Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this paper, the intermolecular dipole–dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born–Oppenheimer surface. Finally, the analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologue thermodynamics.

  17. Influence of specific fermentation conditions on natural microflora of pomace in "Grappa" production.

    PubMed

    Iacumin, Lucilla; Manzano, Marisa; Cecchini, Francesca; Orlic, Sandi; Zironi, Roberto; Comi, Giuseppe

    2012-04-01

    As reported in the European Community regulation, grappa is a spirit beverage made in Italy from marc that has been steam distilled or distilled after the addition of water. Grape marc from red grapes has already undergone alcoholic fermentation with the must and can be distilled immediately. Grape marc from white grapes does not contain ethanol but contains sugars that are fermented by spontaneous anaerobic fermentation during a storage period. The characteristic aroma of grappa consists of a large number of volatile compounds, which arise from various sources, the most important of which is yeast. Very few studies have been undertaken to characterize the natural populations of yeast during the fermentation of grape marc. The goal of this study was to understand how different pHs, temperatures and yeast starter cultures affect the growth and dynamics of yeast species involved in pomace fermentation, which could be the basis for improving the final quality of grappa production. We found that a temperature of 15°C has the greatest effect on improving the quality of the product. Unfortunately, due to the solid state of the grape marc and the impossibility of its mixing, it appears that acidification and the addition of yeast starter cultures during the silage period are not effective.

  18. Althaea rosea Cavanil and Plantago major L. suppress neoplastic cell transformation through the inhibition of epidermal growth factor receptor kinase.

    PubMed

    Choi, Eun-Sun; Cho, Sung-Dae; Shin, Ji-Ae; Kwon, Ki Han; Cho, Nam-Pyo; Shim, Jung-Hyun

    2012-10-01

    For thousands of years in Asia, Althaea rosea Cavanil (ARC) and Plantago major L. (PML) have been used as powerful non-toxic therapeutic agents that inhibit inflammation. However, the anticancer mechanisms and molecular targets of ARC and PML are poorly understood, particularly in epidermal growth factor (EGF)-induced neoplastic cell transformation. The aim of this study was to evaluate the chemopreventive effects and mechanisms of the methanol extracts from ARC (MARC) and PML (MPML) in EGF-induced neoplastic cell transformation of JB6 P+ mouse epidermal cells using an MTS assay, anchorage-independent cell transformation assay and western blotting. Our results showed that MARC and MPML significantly suppressed neoplastic cell transformation by inhibiting the kinase activity of the EGF receptor (EGFR). The activation of EGFR by EGF was suppressed by MARC and MPML treatment in EGFR(+/+) cells, but not in EGFR(-/-) cells. In addition, MARC and MPML inhibited EGF-induced cell proliferation in EGFR-expressing murine embryonic fibroblasts (EGFR(+/+)). These results strongly indicate that EGFR targeting by MARC and MPML may be a good strategy for chemopreventive or chemotherapeutic applications.

  19. Cellulase production by six Trichoderma spp. fermented on medicinal plant processings.

    PubMed

    Chandra, Mahesh; Kalra, Alok; Sharma, Pradeep K; Sangwan, Rajender S

    2009-04-01

    Capabilities of cellulase production, using delignified bioprocessings of medicinal and aromatic plants, viz. citronella (Cymbopogon winterianus) and Artemisia annua (known as marc of Artemisia) and garden waste (chiefly containing Cynodon dactylon), by the six species of Trichoderma were comparatively evaluated. Among the members of Trichoderma studied, T. citrinoviride was found to be the most efficient producer of cellulases along with a high level of beta-glucosidase (produced 102.4 IU g(-1) on marc of Artemisia; 101.33 IU g(-1) on garden waste; 81.86 IU g(-1) on distillation waste of citronella and 94.77 IU g(-1) on pure cellulose). Although T. virens was noticed to be the minimal enzyme producer fungus, it interestingly could not produce complete cellulase enzyme complex on any test waste or pure cellulose, except on marc of Artemisia, where it produced all three enzymes of the complex. Immediate reduction in pH was also noticed during fermentation in the case of pure polymer (cellulose) by all tested fungi, while it was delayed with delignified agrowastes. The pH profile varied with the substrate used as well as with individual species of Trichoderma. On the other hand, no alteration in pH with any species of Trichoderma was noticed when grown on marc of A. annua, which might be due to the buffering capacity of this marc.

  20. Uncertainty Can Increase Explanatory Credibility

    DTIC Science & Technology

    2013-08-01

    metacognitive cue to infer their conversational partner’s depth of processing . Keywords: explanations, confidence, uncertainty, collaborative reasoning...scope, i.e., those that account for only observed phenomena (Khemlani, Sussman, & Oppenheimer , 2011). These preferences show that properties intrinsic...Fischhoff, & Phillips , 1982; Lindley, 1982; McClelland & Bolger, 1994). Much of the research on subjective confidence addresses how individuals

  1. Code Optimization for the Choi-Williams Distribution for ELINT Applications

    DTIC Science & Technology

    2009-12-01

    Applied Mathematics Series-55, Issued June 1964, Seventh Printing, May 1968, with corrections. [13] Oppenheim & Schafer, Digital Signal Processing ... Phillip E. Pace i REPORT DOCUMENTATION PAGE Form Approved OMB No. 0704-0188 Public reporting burden for this collection of information is...PAGES 98 14. SUBJECT TERMS Choi-Williams Distribution, Signal Processing , Algorithm Optimization, C programming, Low Probability of Intercept (LPI

  2. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  3. The Science of Climate Change

    ERIC Educational Resources Information Center

    Oppenheimer, Michael; Anttila-Hughes, Jesse K.

    2016-01-01

    Michael Oppenheimer and Jesse Anttila-Hughes begin with a primer on how the greenhouse effect works, how we know that Earth is rapidly getting warmer, and how we know that the recent warming is caused by human activity. They explain the sources of scientific knowledge about climate change as well as the basis for the models scientists use to…

  4. If Gifted/Learning Disabled Students Have Wisdom, They Have All Things!

    ERIC Educational Resources Information Center

    Kim, Jin-Young; Ko, Young-Gun

    2007-01-01

    This study explores how a historical genius with learning disabilities (LD) used his giftedness to surmount his disabilities. This study compared biographical data of a historical genius with LD to geniuses without LD using the posthumous diagnostic methodology. Niels Bohr, J. Robert Oppenheimer, and Enrico Fermi were selected for investigation.…

  5. Environmental Assessment to Construct a Perimeter Fence at Georgetown Military Family Housing Travis Air Force Base, Fairfield, California

    DTIC Science & Technology

    2011-07-06

    Aggarwal, S. Agrawala, J.Alcamo, A. Allali, 0. Anisimov, N. Arnell, M. Boko, O.Canziani, T. Carter, G. Cassa, U. Confalonieri, R. Cruz, E.de Alba ... Moreno , L. Mortsch, I. Niang-Diop, R. Nichols, B. Novaky, L. Nurse, A. Nyon, M. Oppenheimer, J. Palutikof, M. Parry, A. Patwardhan, P. R. Lankao, C

  6. A Signal Processing Framework for the Analysis and Application of Chaotic Systems

    DTIC Science & Technology

    1995-05-01

    for the Analysis and Application of Chaotic Systems by Steven Hamilton Isabelle Submitted to the Department of Electrical Engineering and Computer...deconvolve a chaotic signal from a filtered observation. Thesis Supervisor: Alan V. Oppenheim Title: Distinguished Professor of Electrical Engineering Thesis...Supervisor: Gregory W. Wornell Title: Assistant Professor of Electrical Engineering 3 Acknowledgments Sometimes things work out better that you could

  7. Asian Pacific American College Freshman: Attitudes toward the Abolishment of Affirmative Action in College Admissions

    ERIC Educational Resources Information Center

    Hartlep, Nicholas D.; Ecker, Madonna M.; Miller, Donald D.; Whitmore, Kimberly E.

    2013-01-01

    Affirmative action is perceived as a corrective policy intended to promote social equity (Crosby, Iyer, & Sincharoen, 2006; Curry & West, 1996; Kaplin & Lee, 2007; Oppenheimer, 1996). Indeed, affirmative action as a policy has been used to address minority underrepresentation (Ball, 2000), remedying the effects of past/current…

  8. Parents Leading the Way.

    ERIC Educational Resources Information Center

    Wolf, Kathy Goetz

    1996-01-01

    This special issue of the Family Resource Coalition Report presents personal experiences and reflections regarding parent involvement and leadership in family support. Articles in this issue are: (1) "The Vaughn Family Center: It's My Story" (Jorge Lara and Matt Oppenheim); (2) "Asking the Right Questions is Key to Developing Parent…

  9. Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

    SciTech Connect

    Borodin, Oleg; Olguin, Marco; Ganesh, P.; Kent, Paul R. C.; Allen, Joshua L.; Henderson, Wesley A.

    2016-01-01

    The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics and Li+(EC)n(DMC)mcluster calculations.

  10. If Gifted/Learning Disabled Students Have Wisdom, They Have All Things!

    ERIC Educational Resources Information Center

    Kim, Jin-Young; Ko, Young-Gun

    2007-01-01

    This study explores how a historical genius with learning disabilities (LD) used his giftedness to surmount his disabilities. This study compared biographical data of a historical genius with LD to geniuses without LD using the posthumous diagnostic methodology. Niels Bohr, J. Robert Oppenheimer, and Enrico Fermi were selected for investigation.…

  11. 75 FR 9959 - Notice of Applications for Deregistration Under Section 8(f) of the Investment Company Act of 1940

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-04

    ... assets to Oppenheimer International Growth Fund, based on net asset value. Expenses of $33,608 incurred... the Americas, 46th Floor, New York, NY 10105. W.P. Stewart & Co. Growth Fund, Inc. Summary: Applicant... transferred its assets to W.P. Stewart & Co. Growth Fund, a series of Investment Managers Series Trust,...

  12. The Lesson of Hiroshima and Nagasaki--Part I: The Past.

    ERIC Educational Resources Information Center

    Kauffman, George B.

    1985-01-01

    Examines scientific discoveries which underlie the atomic bomb and its technological development in the United States during World War II. Changing views, super-weapon development, early American efforts, production/dropping the bombs, and the Oppenheimer case are considered. (DH)

  13. Solomon M. Hsiang Receives 2013 Science for Solutions Award: Response

    NASA Astrophysics Data System (ADS)

    Hsiang, Solomon M.

    2014-01-01

    I am honored to receive this award, created by Peter Schlosser, nominated by my postdoc advisor Michael Oppenheimer, and alongside my thesis advisor Mark Cane, recipient of this year's Maurice Ewing Medal—all role models and original pioneers in "the application and use of Earth and space sciences to solve societal problems."

  14. A man, a plan, a bomb

    NASA Astrophysics Data System (ADS)

    Harris, Margaret

    2015-03-01

    Was the atomic bombing of Hiroshima and Nagasaki justified? Was it necessary? Were there other - better - options available, either to the scientists who built the bombs or the generals who ordered them dropped? Nearly 70 years later, there are still no settled answers to these questions, and Tom Morton-Smith's new play Oppenheimer wisely avoids dwelling on the "what ifs" of atomic history.

  15. The Lesson of Hiroshima and Nagasaki--Part I: The Past.

    ERIC Educational Resources Information Center

    Kauffman, George B.

    1985-01-01

    Examines scientific discoveries which underlie the atomic bomb and its technological development in the United States during World War II. Changing views, super-weapon development, early American efforts, production/dropping the bombs, and the Oppenheimer case are considered. (DH)

  16. Acoustic Reflection from a Plane Boundary having Variable Surface Parameters

    DTIC Science & Technology

    1991-03-01

    1960). Mechanical waveguides. Pergamon Press . 10. Oppenheim, A.V. and Schafer, R.W. (1989). Discrete-time signal processing. Prentice Hall Signal...public release ANNOUNCEMENT Anouncement of this report is unlimited KEYWORDS Anechoic Coatings Surface Admittance Acoustic Reflectance ABSTRACT A

  17. Children's Conceptions of Peace in Two Ugandan Primary Schools: Insights for Peace Curriculum

    ERIC Educational Resources Information Center

    Kagaari, James; Nakasiita, Kirabo; Ntare, Edward; Atuhaire, Richard; Baguwemu, Ali; Ojok, Gerald; Okumu, Auma S.; Kaahwa, Goretti; Byamugisha, Gastone; Semakula, Paul; Namusoke, Jane; Mayengo, Nathan; Dennis, Barbara; Thompson, Chalmer E.

    2017-01-01

    Oppenheimer urged communities all over the world to study how children come to understand peace, conflict, and war. Set in various countries, their review of studies, as well as more recent examinations reveal trends in how children view these phenomena, often differing by gender, age, and extent to which they were exposed to highly dangerous and…

  18. 75 FR 16205 - MetLife Insurance Company of Connecticut, et al.

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-03-31

    ... Series Fund. 9. The proposed substitutions are as follows: (a) BlackRock Money Market Portfolio for AIM V.I. Money Market Fund and Legg Mason Western Asset Variable Money Market Portfolio; (b) RCM Technology Portfolio for AIM V.I. Technology Fund and DWS Technology VIP; (c) Oppenheimer Global Equity...

  19. Instructional Resources: Is This Art?

    ERIC Educational Resources Information Center

    Arenas, Amelia

    1990-01-01

    Provides six lesson outlines to help teachers motivate high school students to discuss basic questions about the meaning and function of art, aesthetic responses cultural context, and artistic skill. Illustrates artwork from the Museum of Modern Art by Marcel Duchamp, Pablo Picasso, Jackson Pollock, and Meret Oppenheim. (KM)

  20. Structural Technology Evaluation and Analysis Program (STEAP). Delivery Order 0035: Dynamics and Control and Computational Design of Flapping Wing Micro Air Vehicles

    DTIC Science & Technology

    2012-10-01

    for public release; distribution unlimited. methods of evolution encouragement can be resourced as a way of using artificial intelligence to improve...Computational Design of Flapping Wing Micro Air Vehicles David O. Sigthorsson and Isaac Weintraub General Dynamics Information Technology Christopher...OPPENHEIMER PHILIP S. BERAN Project Manager Design and Analysis Branch Control Automation Branch Aerospace Vehicles Division Power and

  1. The Case for Subphonemic Attenuation in Inner Speech: Comment on Corley, Brocklehurst, and Moat (2011)

    ERIC Educational Resources Information Center

    Oppenheim, Gary M.

    2012-01-01

    Corley, Brocklehurst, and Moat (2011) recently demonstrated a phonemic similarity effect for phonological errors in inner speech, claiming that it contradicted Oppenheim and Dell's (2008) characterization of inner speech as lacking subphonemic detail (e.g., features). However, finding "an effect" in both inner and overt speech is not the same as…

  2. Error Biases in Inner and Overt Speech: Evidence from Tongue Twisters

    ERIC Educational Resources Information Center

    Corley, Martin; Brocklehurst, Paul H.; Moat, H. Susannah

    2011-01-01

    To compare the properties of inner and overt speech, Oppenheim and Dell (2008) counted participants' self-reported speech errors when reciting tongue twisters either overtly or silently and found a bias toward substituting phonemes that resulted in words in both conditions, but a bias toward substituting similar phonemes only when speech was…

  3. What We Don't Understand, We Explain to Each Other

    ERIC Educational Resources Information Center

    Pines, David

    2015-01-01

    "What we don't understand, we explain to each other" was Robert Oppenheimer's 1948 description of theoretical physics as a profession. Because the phrase connects research, teaching, and learning, it seemed the right approach for the talk I gave to the AAPT [American Association of Physics Teachers] on receiving the 2013 J.D. Jackson…

  4. The Case for Subphonemic Attenuation in Inner Speech: Comment on Corley, Brocklehurst, and Moat (2011)

    ERIC Educational Resources Information Center

    Oppenheim, Gary M.

    2012-01-01

    Corley, Brocklehurst, and Moat (2011) recently demonstrated a phonemic similarity effect for phonological errors in inner speech, claiming that it contradicted Oppenheim and Dell's (2008) characterization of inner speech as lacking subphonemic detail (e.g., features). However, finding "an effect" in both inner and overt speech is not the same as…

  5. Infrared Luminescence of Chemi- and Photon-Activated Molecules.

    DTIC Science & Technology

    1982-09-01

    Trainor, J. Chain. ’IC. our*=,. A. Barba, and P. Jouve. J. Mot . Ujmtoso. 6, Plays. 61, 2442 (1675). 80(961). 3C. W. van Rosenberg, Jr,, and 1). W, Trainor... homopolar neutral diatomic molecules which are heteronuclear by virtue of isotopic substitution arise from breakdowns of the Born-Oppenheimer separation of

  6. Inaugural Technology Showcase Draws Hundreds | Poster

    Cancer.gov

    Before a crowded auditorium of science and business professionals at the Frederick National Laboratory for Cancer Research’s Advanced Technology Research Facility, Joost Oppenheim, M.D., had just finished his presentation about a compound with the potential to expand the impact of a promising category of cancer therapeutics when he fielded a question from Stephan Stern, Ph.D.

  7. Fourier Analysis of Broadband, Low-Level Signals Using Switched Inputs.

    DTIC Science & Technology

    1981-06-01

    346. 5. Op. cit., Hoel and Jessen, p. 226. 6. Stremler , F. G., Introduction to Communications Systems, p. 30, Addison-Wesley, 1977. 7. Ibid., p. 32...8. Oppenheim, A. V. and Schafer, R. W., Digital Signal Pro- cessing, p. 29, Prentice-Hall, 1975. 9. Op. cit., Stremler , p. 130. 77 *m - * .] INITIAL

  8. Psychology Is Still a Problematic Science and the Public Knows It

    ERIC Educational Resources Information Center

    Teo, Thomas

    2012-01-01

    According to the philosophers of science Hempel and Oppenheim (1948), who were cited appropriately by Lilienfeld (see record 2011-12007-001) in his article, scientific explanations serve to answer "why" questions. Clarifying the logic of explanations in the sciences, they developed famously the notion that phenomena can be explained (using…

  9. Error Biases in Inner and Overt Speech: Evidence from Tongue Twisters

    ERIC Educational Resources Information Center

    Corley, Martin; Brocklehurst, Paul H.; Moat, H. Susannah

    2011-01-01

    To compare the properties of inner and overt speech, Oppenheim and Dell (2008) counted participants' self-reported speech errors when reciting tongue twisters either overtly or silently and found a bias toward substituting phonemes that resulted in words in both conditions, but a bias toward substituting similar phonemes only when speech was…

  10. Instructional Resources: Is This Art?

    ERIC Educational Resources Information Center

    Arenas, Amelia

    1990-01-01

    Provides six lesson outlines to help teachers motivate high school students to discuss basic questions about the meaning and function of art, aesthetic responses cultural context, and artistic skill. Illustrates artwork from the Museum of Modern Art by Marcel Duchamp, Pablo Picasso, Jackson Pollock, and Meret Oppenheim. (KM)

  11. A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program.

    PubMed

    Gonçalves, Cristina P; Mohallem, José R

    2004-11-15

    We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born-Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples.

  12. A Cartoon in One Dimension of the Hydrogen Molecular Ion

    ERIC Educational Resources Information Center

    Dutta, Sourav; Ganguly, Shreemoyee; Dutta-Roy, Binayak

    2008-01-01

    To illustrate the basic methodology involved in the quantum mechanics of molecules, a one-dimensional caricature of the hydrogen molecular ion (H[superscript +][subscript 2]) is presented, which is exactly solvable, in the Born-Oppenheimer approximation, in terms of elementary functions. The purpose of the exercise is to elucidate in a simple…

  13. Advanced Concepts for Controlled Combustion in Engines

    DTIC Science & Technology

    1991-12-15

    Engines," SAE 1988 Transactions. The Journal of Engines, Vol. 97, pp. 6.1033-6.1039, 1988. 2. Oppenheim, A. K., Beltramo , J., Faris, D. W., Maxson, J. A...Technician J. Beltramo Graduate Student, Research Assistant D. W. Faris Graduate Student, Research Assistant J. A. Maxson Graduate Student, Research Assistant

  14. Advanced Concepts for Controlled Combustion in Engines

    DTIC Science & Technology

    1991-12-15

    Oppenheim, A. K., Beltramo , J., Faris, D. W., Maxson, J. A., Hom, K., and Stewart, H. E., "Combustion by Pulsed Jet Plumes-Key to Controlled Combustion...Stewart Design Engineer K. Hom Electronics Technician J. Beltramo Graduate Student, Research Assistant D. W. Faris Graduate Student, Research

  15. Globalization: A Brief Primer for Counselors

    ERIC Educational Resources Information Center

    Paredes, Daniel M.; Choi, Kyoung Mi; Dipal, Maria; Edwards-Joseph, Arline R. A. C.; Ermakov, Nikolai; Gouveia, Ana T.; Jain, Sachin; Koyama, Chieko; Hinkle, J. Scott; Benshoff, James M.

    2008-01-01

    The concept of globalization elicits a wide range of reactions among the public, policy makers, and academics (Bennhold 2007; Bradsher 2006; Cheng 2005; Dobbs 2004; Friedman 2005; Gilbert 2006; Oppenheimer 2005; Stiglitz 2006; Winestock 2001; World Commission on the Social Dimension of Globalization 2004). Increased understanding of globalization…

  16. The Impact on Homes with a School-Provided Laptop

    ERIC Educational Resources Information Center

    Bu Shell, Shawna M.

    2012-01-01

    For decades, educational policy advocates have argued for providing technology to students to enhance their learning environments. From filmstrips (Oppenheimer, 1997) to desktop computers (Cuban, 2002) to laptops (Silvernail, 2009; Warschauer, 2006), they have attempted to change the environment and style in which students learn, and how tools can…

  17. Towards accurate ab initio predictions of the vibrational spectrum of methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.

    2002-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  18. Scaling behavior of the adiabatic Dicke model

    SciTech Connect

    Liberti, Giuseppe; Plastina, Francesco; Piperno, Franco

    2006-08-15

    We analyze the quantum phase transition for a set of N two-level systems interacting with a bosonic mode in the adiabatic regime. Through the Born-Oppenheimer approximation, we obtain the finite-size scaling expansion for many physical observables and, in particular, for the entanglement content of the system.

  19. The Impact on Homes with a School-Provided Laptop

    ERIC Educational Resources Information Center

    Bu Shell, Shawna M.

    2012-01-01

    For decades, educational policy advocates have argued for providing technology to students to enhance their learning environments. From filmstrips (Oppenheimer, 1997) to desktop computers (Cuban, 2002) to laptops (Silvernail, 2009; Warschauer, 2006), they have attempted to change the environment and style in which students learn, and how tools can…

  20. What We Don't Understand, We Explain to Each Other

    ERIC Educational Resources Information Center

    Pines, David

    2015-01-01

    "What we don't understand, we explain to each other" was Robert Oppenheimer's 1948 description of theoretical physics as a profession. Because the phrase connects research, teaching, and learning, it seemed the right approach for the talk I gave to the AAPT [American Association of Physics Teachers] on receiving the 2013 J.D. Jackson…