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Sample records for oppenheim marc feldmann

  1. 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)

  2. 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,…

  3. MARC; its History and Implications.

    ERIC Educational Resources Information Center

    Avram, Henriette D.

    The Library of Congress presents the history of its Machine Readable Cataloging (MARC) system. Descriptions of MARC pilot projects and distribution services are followed by a discussion of several conversion projects undertaken by libraries in order to implement MARC. Then MARC's influence on standardization of formats for information interchange,…

  4. MARCE data evaluation

    NASA Technical Reports Server (NTRS)

    Stluka, Edward F.

    1988-01-01

    The Get Away Special (GAS) 007 Project Explorer Experiment data recorded and radio downlinked by the Marshall Amateur Radio Club Experiment (MARCE), the first GAS radio experiment, are compared and evaluated. A compatibility assessment, of the student experiments and the MARCE power, control and data systems, during the STS-61C Columbia flight in January 1986 is presented. Analysis of the GAS container's thermal environment, located near the center of the GAS Bridge is discussed.

  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 line and…

  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. MARC Manual: Understanding and Using MARC Records. Second Edition.

    ERIC Educational Resources Information Center

    Byrne, Deborah J.

    The MARC (Machine-Readable Cataloging) format allows the capability of accessing library catalog records by any piece of information found in the catalog record. A library's MARC database is its most expensive investment in library automation, and the most crucial factor in the success of the library's automation. Intended for librarians or…

  8. 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.

  9. [Dr. Gustav Feldmann (1872-1947)--promoter of Jewish nursing in Germany].

    PubMed

    Kolling, H

    2000-10-01

    The origins of Jewish nursing in Germany date back to the last part of the 19th Century. In the wake of national socialism tyranny (NS-Zeit), the existence of Jewish nursing was completely destroyed. Regarding establishment and solicitous development for Jewish women, owing to a Jewish doctor living in Stuttgart Dr. Gustav Feldmann (1872-1947) whose contribution to developing new profession in the first quarter of the 20th century was not without merit. Up to now, he was hardly recognized by medical history and historical research. The following contribution serves to get a better view of his life and activities; most importantly to introduce his published work to a wide readership. PMID:11194337

  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. 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…

  12. 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. PMID:19105006

  13. Processing of MARC Tapes for Cooperative Use

    ERIC Educational Resources Information Center

    Bierman, Kenneth John; Blue, Betty Jean

    1970-01-01

    Discusses a centralized data base of MARC II records which is operated by the Oklahoma Department of Libraries and is available to any library in the state. The history, creation, operation, uses, advantages, disadvantages, cost and future plans of the data base are included, as well as flowcharts (both system and detail) and sample outputs.…

  14. MITINET: Catalog Conversion to a MARC Database.

    ERIC Educational Resources Information Center

    Bocher, Robert

    1985-01-01

    Describes statewide use of MITINET, a microcomputer automation system created to aid resource sharing among small libraries and serve as tool for converting card catalog information to MARC format computer-readable files. Highlights include conversion stages, entering data on microfiche, vendor's role, local level, costs and system requirements,…

  15. 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

  16. 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

  17. 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

  18. 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

  19. Antioxidant Extraction and Biogas Production from Pomegranate Marc

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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)...

  20. 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.

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

    PubMed

    Cawkwell, M J; Niklasson, Anders M N

    2012-10-01

    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. PMID:23039583

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

    NASA Astrophysics Data System (ADS)

    Bartos, Karen F.; Ernst, Michael A.

    1993-03-01

    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.

  3. 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.

  4. Electronic Flux Density beyond the Born-Oppenheimer Approximation.

    PubMed

    Schild, Axel; Agostini, Federica; Gross, E K U

    2016-05-19

    In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios. PMID:26878256

  5. Trapped surfaces in Oppenheimer-Snyder black holes

    NASA Astrophysics Data System (ADS)

    Bengtsson, Ingemar; Jakobsson, Emma; Senovilla, José M. M.

    2013-09-01

    The Oppenheimer-Snyder solution models a homogeneous round dust cloud collapsing to a black hole. Inside its event horizon there is a region through which trapped surfaces pass. We try to determine exactly where the boundary of this region meets the center of the cloud. We present explicit examples of the relevant trapped (topological) spheres; they extend into the exterior vacuum region, and are carefully matched at the junction between the cloud and the vacuum.

  6. Nitrite Reductase and Nitric-oxide Synthase Activity of the Mitochondrial Molybdopterin Enzymes mARC1 and mARC2*

    PubMed Central

    Sparacino-Watkins, Courtney E.; Tejero, Jesús; Sun, Bin; Gauthier, Marc C.; Thomas, John; Ragireddy, Venkata; Merchant, Bonnie A.; Wang, Jun; Azarov, Ivan; Basu, Partha; Gladwin, Mark T.

    2014-01-01

    Mitochondrial amidoxime reducing component (mARC) proteins are molybdopterin-containing enzymes of unclear physiological function. Both human isoforms mARC-1 and mARC-2 are able to catalyze the reduction of nitrite when they are in the reduced form. Moreover, our results indicate that mARC can generate nitric oxide (NO) from nitrite when forming an electron transfer chain with NADH, cytochrome b5, and NADH-dependent cytochrome b5 reductase. The rate of NO formation increases almost 3-fold when pH was lowered from 7.5 to 6.5. To determine if nitrite reduction is catalyzed by molybdenum in the active site of mARC-1, we mutated the putative active site cysteine residue (Cys-273), known to coordinate molybdenum binding. NO formation was abolished by the C273A mutation in mARC-1. Supplementation of transformed Escherichia coli with tungsten facilitated the replacement of molybdenum in recombinant mARC-1 and abolished NO formation. Therefore, we conclude that human mARC-1 and mARC-2 are capable of catalyzing reduction of nitrite to NO through reaction with its molybdenum cofactor. Finally, expression of mARC-1 in HEK cells using a lentivirus vector was used to confirm cellular nitrite reduction to NO. A comparison of NO formation profiles between mARC and xanthine oxidase reveals similar Kcat and Vmax values but more sustained NO formation from mARC, possibly because it is not vulnerable to autoinhibition via molybdenum desulfuration. The reduction of nitrite by mARC in the mitochondria may represent a new signaling pathway for NADH-dependent hypoxic NO production. PMID:24500710

  7. 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.

  8. 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

  9. 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.

  10. Information Professionals Stay Free in the MarcEdit Metadata Suite

    ERIC Educational Resources Information Center

    Reese, Terry

    2004-01-01

    This article features MarcEdit, a free, Windows-based, metadata editing software suite that is developed and supported by the author as part of his contribution to the library profession. MarcEdit Suite is a tool that helps one with MARC coding and conversion and to perform database cleanups, to generate temporary electronic journal holdings, or…

  11. 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.…

  12. The MARC II Format: A Communications Format for Bibliographic Data.

    ERIC Educational Resources Information Center

    Avram, Henriette D.; And Others

    Utilizing both the experience gained from the Machine-Readable Cataloging (MARC) Pilot Project, which tested the feasibility of distributing Library of Congress cataloging in machine readable form to various users, and the results of extensive consultation with the library community and persons at the Library of Congress, a format for…

  13. 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.

  14. Extraction modeling and activities of antioxidants from pomegranate marc

    Technology Transfer Automated Retrieval System (TEKTRAN)

    To develop value-added antioxidants from the peel and seeds of pomegranate marc, a by-product after pomegranate juice processing, the effects of drying before extraction and processing parameters on the extraction kinetics and product properties were systematically studied using water as an environm...

  15. 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.

  16. Time-dependent perturbation and the Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Jilcott, Steven Wayne, Jr.

    2000-12-01

    We discuss the physical problem of a molecule interacting with an electromagnetic field pulse and model the problem using a time-dependent perturbation of the Born- Oppenheimer approximation to the Schrödinger equation. Using previous results that develop asymptotic series solutions in the Born-Oppenheimer parameter ɛ, we derive a formal Dyson series expansion in the perturbation parameter μ, which is proportional to the electromagnetic field strength. We then prove that this series is asymptotically accurate in both parameters, provided that the Hamiltonian for the electrons has purely discrete spectrum. Under more general hypotheses, we show that the series is accurate to first order in μ, and that it is accurate to one higher order if we place conditions on the abruptness of the EM pulse. We also show how this series development provides a justification for the Franck-Condon factors in the case of a diatomic molecule.* *This work was supported by the Cunningham Research Fellowship provided by Virginia Tech.

  17. 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.

  18. 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. PMID:17819826

  19. 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

  20. André Saint-Marc 1944-1988

    NASA Astrophysics Data System (ADS)

    Reme, H.; Anderson, K. A.

    Andr Śaint-Marc, professor at the Institute of Technology of the Universite Paul Sabatier (IUT), in Toulouse, France, died suddenly and unexpectedly February 17, 1988, a few months before his 44th birthday.Saint-Marc carried out a research career in cosmic rays and space plasma physics beginning in 1969 at the Centre d'Etude Spatiale des Rayonnements (CESR), a laboratory of the Centre National de la Recherche Scientifique (CNRS) and the Université Paul Sabatier. He was born in Condegaygues, France (Lotet-Garonne). His four university degrees were awarded by the Universite Paul Sabatier. His Thèse de Docteur de Specialité was earned in 1973 for work on propagation of auroral X rays in Earth's atmosphere. The highest degree, the Doctorat d'Etat, came in 1979 for his studies of beam-plasma interactions in the ionosphere.

  1. 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?

  2. Non-Born-Oppenheimer calculations of the BH molecule

    SciTech Connect

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2009-07-30

    Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.

  3. Non-Born-Oppenheimer calculations of the BH molecule.

    PubMed

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2009-07-28

    Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances. PMID:19655858

  4. 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.

  5. 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.

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

    PubMed Central

    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). PMID:26378779

  7. 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. PMID:23416549

  8. LTE Model Atmospheres: MARCS, ATLAS and CO5BOLD

    NASA Astrophysics Data System (ADS)

    Bonifacio, P.; Caffau, E.; Ludwig, H.-G.; Steffen, M.

    2012-04-01

    In this talk, we review the basic assumptions and physics covered by classical 1D LTE model atmospheres. We will focus on ATLAS and MARCS models of F-G-K stars and describe what resources are available through the web, both in terms of codes and model-atmosphere grids. We describe the advances made in hydrodynamical simulations of convective stellar atmospheres with the CO5BOLD code and what grids and resources are available, with a prospect of what will be available in the near future.

  9. Prof. Marc Amsler and the Cantonal Hospital Eye Clinic, Zurich.

    PubMed

    Sampaolesi, R

    1996-01-01

    Prof. Marc Amsler was an outstanding teacher of ophthalmology and a highly creative clinician, investigator and designer of instruments and surgical procedures. Well known for his design of the Amsler grid, he also conducted investigations into anterior chamber puncture and the aqueous humor in uveitis. In this biographical sketch the author recalls his experience working with Prof. Amsler in Zurich in 1955, during which time the author made important discoveries regarding the increased permeability of the blood-aqueous barrier in exfoliation syndrome. PMID:8779087

  10. 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.

  11. 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.

  12. 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.

  13. Tolman-Oppenheimer-Volkoff equations in modified Gauss-Bonnet gravity

    NASA Astrophysics Data System (ADS)

    Momeni, D.; Myrzakulov, R.

    2015-11-01

    Based on a stringy inspired Gauss-Bonnet (GB) modification of classical gravity, we constructed a model for neutron stars. We derived the modified forms of Tolman-Oppenheimer-Volkoff (TOV) equations for a generic function of f(G) gravity. The hydrostatic equations remained unchanged but the dynamical equations for metric functions are modified due to the effects of GB term.

  14. Effects of Korean Red Ginseng marc with aluminum sulfate against pathogen populations in poultry litters

    PubMed Central

    Chung, Tae Ho; Park, Chul; Choi, In Hag

    2015-01-01

    Background The aim of this study was to evaluate the effects of Korean Red Ginseng marc with aluminum sulfate as litter amendments on ammonia, soluble reactive phosphorus, and pathogen populations in poultry litters. Methods Increasing levels of Korean Red Ginseng marc with aluminum sulfate were applied onto the surface of rice hull as a top-dress application; untreated rice hulls served as controls. Results: Treatment with Korean Red Ginseng marc with aluminum sulfate or aluminum sulfate alone resulted in lower litter pH (p < 0.05), as compared with that of the controls. There were some differences (p < 0.05) between treatments with Korean Red Ginseng marc with aluminum sulfate or aluminum sulfate alone and controls at 2–4 wk (not at 1 wk). Ammonia levels reduced on an average by 29%, 30%, and 32% for 10 g, 20 g Korean Red Ginseng marc with aluminum sulfate, and aluminum sulfate alone, respectively, as compared with controls at 4 wk. During the experiment, Korean Red Ginseng marc with aluminum sulfate or aluminum sulfate treatment had an effect (p < 0.05) on soluble reactive phosphorus content, as compared with the controls (not at 4 wk). A decrease in Salmonella enterica and Escherichia coli was observed (p < 0.05) in litter amended with both Korean Red Ginseng marc with aluminum sulfate and aluminum sulfate alone, as compared with the control, except at 1–3 wk for Salmonella enterica and 1 wk and 4 wk for Escherichia coli, respectively. Conclusion The results showed that using Korean Red Ginseng marc with aluminum sulfate (blends), which act as acidifying agents by reducing the pH of the litter, was equally effective as aluminum sulfate in reducing the environmental impact. PMID:26869836

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

    NASA Astrophysics Data System (ADS)

    Stottmeister, Alexander; Thiemann, Thomas

    2016-06-01

    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).

  16. Oppenheimer-Snyder collapse with maximal time slicing and isotropic coordinates

    SciTech Connect

    Petrich, L.I.; Shapiro, S.L.; Teukolsky, S.A.

    1985-05-15

    The exact solution for the collapse from rest of an initially homogeneous dust sphere (Oppenheimer-Snyder collapse) provides a convenient test-bed calculation for fully general-relativistic time-dependent numerical codes which evolve matter in strong gravitational fields. Such codes are usually based on the Arnowitt-Deser-Misner 3+1 formalism, for which maximal time slicing and isotropic spatial coordinates often prove to be desirable gauge choices to constrain the lapse and shift functions. To be useful as a check on these numerical schemes, the entire Oppenheimer-Snyder solution must then be expressed in this gauge. We perform the required coordinate transformations in this paper and discuss some general features of the matter profiles and spacetime geometry in this gauge.

  17. 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

  18. 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.

  19. 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

    2015-01-01

    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. PMID:26103202

  20. 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. PMID:20837558

  1. Grape marc as a source of carbohydrates for bioethanol: Chemical composition, pre-treatment and saccharification.

    PubMed

    Corbin, Kendall R; Hsieh, Yves S Y; Betts, Natalie S; Byrt, Caitlin S; Henderson, Marilyn; Stork, Jozsef; DeBolt, Seth; Fincher, Geoffrey B; Burton, Rachel A

    2015-10-01

    Global grape production could generate up to 13 Mt/yr of wasted biomass. The compositions of Cabernet Sauvignon (red marc) and Sauvignon Blanc (white marc) were analyzed with a view to using marc as raw material for biofuel production. On a dry weight basis, 31-54% w/w of the grape marc consisted of carbohydrate, of which 47-80% was soluble in aqueous media. Ethanol insoluble residues consisted mainly of polyphenols, pectic polysaccharides, heteroxylans and cellulose. Acid and thermal pre-treatments were investigated for their effects on subsequent cellulose saccharification. A 0.5M sulfuric acid pre-treatment yielded a 10% increase in the amount of liberated glucose after enzymatic saccharification. The theoretical amount of bioethanol that could be produced by fermentation of grape marc was up to 400 L/t. However, bioethanol from only soluble carbohydrates could yield 270 L/t, leaving a polyphenol enriched fraction that may be used in animal feed or as fertilizer. PMID:26117238

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

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

    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.

  3. Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State

    NASA Astrophysics Data System (ADS)

    Zettili, Nouredine

    The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.

  4. Corrections to the Born-Oppenheimer approximation for a harmonic oscillator

    NASA Astrophysics Data System (ADS)

    Patterson, Chris W.

    1993-02-01

    We derive simple expressions for the energy corrections to the Born-Oppenheimer approximation valid for a harmonic oscillator. We apply these corrections to the electronic and rotational ground state of H+2 and show that the diabatic energy corrections are linearly dependent on the vibrational quantum numbers as seen in recent variational calculations [D. A. Kohl and E. J. Shipsey, J. Chem. Phys. 84, 2707 (1986)].

  5. Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation?

    NASA Astrophysics Data System (ADS)

    Min, Seung Kyu; Abedi, Ali; Kim, Kwang S.; Gross, E. K. U.

    2014-12-01

    We demonstrate that the molecular Berry phase and the corresponding nonanalyticity in the electronic Born-Oppenheimer wave function is, in general, not a true topological feature of the exact solution of the full electron-nuclear Schrödinger equation. For a numerically exactly solvable model we show that a nonanalyticity, and the associated geometric phase, only appear in the limit of infinite nuclear mass, while a perfectly smooth behavior is found for any finite nuclear mass.

  6. 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). PMID:18412429

  7. 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. PMID:22225162

  8. 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.

  9. Cell wall compounds of red grapes skins and their grape marcs from three different winemaking techniques.

    PubMed

    Apolinar-Valiente, Rafael; Romero-Cascales, Inmaculada; Gómez-Plaza, Encarna; López-Roca, José María; Ros-García, José María

    2015-11-15

    Different winemaking practices are aimed at increasing cell wall degradation to facilitate extraction of valuables molecules into the wine. However, little attention has been paid to the composition of marcs from different cultivars according to the influence of the winemaking procedures. We provide information on skin cell walls from Cabernet Sauvignon, Syrah and Monastrell grapes and examine how different winemaking practices (addition of enzymatic preparation and β-galactosidase separately and dry ice addition) may affect the composition of marc skin cell wall material (CWM). The efficiency of CWM isolation from the grape skin and also its composition is influenced by the cultivar. A similar cultivar influence has been detected on CWM from the marc, being the differences also due to the enological technique. Our results help to increase our knowledge on the degradation of cell walls during vinification, while providing a valuable guideline to upgrade the value of these by-products. PMID:25977002

  10. Building an On-Line Bibliographic/MARC Resource Data Base for Machine-readable Data Files.

    ERIC Educational Resources Information Center

    Dodd, Sue A.

    1979-01-01

    Explains how a multipurpose bibliographic/MARC data base of machine-readable data files (MRDF), created according to the MARC II record format, was conceived, and how much an information resource would benefit the general user and professional librarian. (Author/CWM)

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  12. 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…

  13. A Report on the Loading of MARC Format Bibliographic Records into HyperCard.

    ERIC Educational Resources Information Center

    Rosenberg, Jason B.; Borgman, Christine L.

    1991-01-01

    Outlines a process for downloading MARC format bibliographic data into a form readable for an Apple Macintosh computer running HyperCard software. Loading procedures for two data sources--an OCLC format tape and records from UCLA's ORION public access catalog--are discussed, and the use of a minicomputer system is considered. (eight references)…

  14. 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.

  15. 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…

  16. 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,…

  17. Matching MARC to a Picture Collection: Development of a Computer Format for Medical Illustrations.

    ERIC Educational Resources Information Center

    Roberts, Justine

    1983-01-01

    Standard machine-readable bibliographic format for films was expanded for use in cataloging a medical illustrations collection at University of California. SNOMED and Medical Subject Headings are stored in computer catalog records and used to produce precoordinated terms for indexes to collection. Twenty-five references and summary of MARC format…

  18. Subject Access Points in the MARC Record and Archival Finding Aid: Enough or Too Many?

    ERIC Educational Resources Information Center

    Cox, Elizabeth; Czechowski, Leslie

    2007-01-01

    In this research project, the authors set out to discover the current practice in both the archival and cataloging worlds for usage of access points in descriptive records and to learn how archival descriptive practices fit into long-established library cataloging procedures and practices. A sample of archival finding aids and MARC records at 123…

  19. 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…

  20. 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 Set" is described, along…

  1. 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.

  2. Reexamining the high-order harmonic generation of HD molecule in non-Born-Oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Du, Hongchuan; Yue, Shengjun; Wang, Huiqiao; Wu, Hongmei; Hu, Bitao

    2016-03-01

    The high-order harmonic generation of the HD molecule is studied in non-Born-Oppenheimer approximation. It is found that there are only the odd harmonics in the harmonic spectrum of the HD molecule though the generation of even harmonics is possible in principle. Theoretical analysis [T. Kreibich et al., Phys. Rev. Lett. 87, 103901 (2001)] reveals that the nuclear dipole moment can contribute to the generation of the even harmonics, but the acceleration of the nucleus is about three orders of magnitude less than that of the electron. Hence, the even harmonics cannot be observed in the harmonic spectrum of the HD molecule.

  3. Coherent Dynamics in Dressed Optical Lattices Beyond the Born-Oppenheimer Approximation

    NASA Astrophysics Data System (ADS)

    Reeves, Jeremy; Krinner, Ludwig; Stewart, Mike; Pazmino, Arturo; Schneble, Dominik

    2015-05-01

    Usual treatments of matter-wave diffraction assume that the zero-point energy in the diffracting potential is much smaller than the gap between the dressed levels. However, in near-resonant weak-driving scenarios, zero-point motion can mix the adiabatic dressed states, making the diffracting potentials highly non-adiabatic, such that the usual Born-Oppenheimer approximation for the external and internal degrees of freedom no longer applies. We model the dynamics of a matter wave in a microwave-coupled state-dependent lattice in this regime, and quantify the importance of these effects on recent experiments. Supported by NSF grant PHY-1205894.

  4. Metal cluster structures and properties from Born-Oppenheimer molecular dynamics

    SciTech Connect

    Calaminici, Patrizia Köster, Andreas M. Vásquez-Pérez, José Manuel Martínez, Gabriel Ulises Gamboa

    2015-01-22

    Density functional theory (DFT) Born-Oppenheimer molecular dynamics (BOMD) simulations of metal clusters are presented. The calculations have been performed with the deMon2k [1] code employing all-electron basis sets and local and non-local functionals. The capability to perform reasonable long (∼ 100 ps) first-principle BOMD simulations in order to explore potential energy landscape of metallic clusters will be presented [2,3]. The evolution of the cluster structures and properties, such as polarizability and heat capacity, with temperature is discussed.

  5. Born-Oppenheimer description of two atoms in a combined oscillator and lattice trap

    NASA Astrophysics Data System (ADS)

    Sørensen, Ole Søe; Mølmer, Klaus

    2012-07-01

    We analyze the quantum states of two identical bosons in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest-neighbor tunneling, the equations of motion are conveniently represented in the momentum representation. We show that in the case of strong attraction between the particles, the different time scales of relative and center-of-mass motions validate a separation of the problem similar to the Born-Oppenheimer approximation applied in the description of electronic and nuclear motions in molecules.

  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. Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations.

    PubMed

    Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik

    2006-08-28

    The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD(+) ion. PMID:16965008

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

    PubMed

    Diniz, Leonardo G; Mohallem, José R

    2008-06-01

    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. PMID:18537421

  9. 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.

  10. Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.

    PubMed

    Buenker, Robert J; Liebermann, Heinz-Peter; Zhang, Yu; Wu, Yong; Yan, Lingling; Liu, Chunhua; Qu, Yizhi; Wang, Jianguo

    2013-04-30

    Technical problems connected with use of the Born-Oppenheimer clamped-nuclei approximation to generate electronic wave functions, potential energy surfaces (PES), and associated properties are discussed. A computational procedure for adjusting the phases of the wave functions, as well as their order when potential crossings occur, is presented which is based on the calculation of overlaps between sets of molecular orbitals and configuration interaction eigenfunctions obtained at neighboring nuclear conformations. This approach has significant advantages for theoretical treatments describing atomic collisions and photo-dissociation processes by means of ab initio PES, electronic transition moments, and nonadiabatic radial and rotational coupling matrix elements. It ensures that the electronic wave functions are continuous over the entire range of nuclear conformations considered, thereby greatly simplifying the process of obtaining the above quantities from the results of single-point Born-Oppenheimer calculations. The overlap results are also used to define a diabatic transformation of the wave functions obtained for conical intersections that greatly simplifies the computation of off-diagonal matrix elements by eliminating the need for complex phase factors. PMID:23345171

  11. 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.

  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. PMID:25338879

  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. PMID:25349068

  14. 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.

  15. 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

    2015-05-01

    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. PMID:26263307

  16. 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.

  17. Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T2 including relativistic corrections

    NASA Astrophysics Data System (ADS)

    Stanke, Monika; Adamowicz, Ludwik

    2014-10-01

    We report very accurate calculations of the complete pure vibrational spectrum of the T2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α2 (where α is the fine structure constant) calculated as expectation values of the operators representing these effects.

  18. Free energy calculations using dual-level Born-Oppenheimer molecular dynamics

    NASA Astrophysics Data System (ADS)

    Retegan, Marius; Martins-Costa, Marilia; Ruiz-López, Manuel F.

    2010-08-01

    We describe an efficient and accurate method to compute free energy changes in complex chemical systems that cannot be described through classical molecular dynamics simulations, examples of which are chemical and photochemical reactions in solution, enzymes, interfaces, etc. It is based on the use of dual-level Born-Oppenheimer molecular dynamics simulations. A low-level quantum mechanical method is employed to calculate the potential of mean force through the umbrella sampling technique. Then, a high-level quantum mechanical method is used to estimate a free energy correction on selected points of the reaction coordinate using perturbation theory. The precision of the results is comparable to that of ab initio molecular dynamics methods such as the Car-Parrinello approach but the computational cost is much lower, roughly by two to three orders of magnitude. The method is illustrated by discussing the association free energy of simple organometallic compounds, although the field of application is very broad.

  19. 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.

  20. Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T₂ including relativistic corrections.

    PubMed

    Stanke, Monika; Adamowicz, Ludwik

    2014-10-21

    We report very accurate calculations of the complete pure vibrational spectrum of the T2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α is the fine structure constant) calculated as expectation values of the operators representing these effects. PMID:25338891

  1. 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.

  2. 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

  3. 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.

  4. On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

    NASA Astrophysics Data System (ADS)

    Gherib, Rami; Ye, Liyuan; Ryabinkin, Ilya G.; Izmaylov, Artur F.

    2016-04-01

    The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO) potential energy surfaces (PESs) is closing. Nevertheless, DBOC is typically neglected in mixed quantum-classical methods of simulating nonadiabatic dynamics (e.g., fewest-switch surface hopping (FSSH) method). A straightforward addition of DBOC to BO PESs in the FSSH method, FSSH+D, has been shown to lead to numerically much inferior results for models containing conical intersections. More sophisticated variation of the DBOC inclusion, phase-space surface-hopping (PSSH) was more successful than FSSH+D but on model problems without conical intersections. This work comprehensively assesses the role of DBOC in nonadiabatic dynamics of two electronic state problems and the performance of FSSH, FSSH+D, and PSSH methods in variety of one- and two-dimensional models. Our results show that the inclusion of DBOC can enhance the accuracy of surface hopping simulations when two conditions are simultaneously satisfied: (1) nuclei have kinetic energy lower than DBOC and (2) PESs are not strongly nonadiabatically coupled. The inclusion of DBOC is detrimental in situations where its energy scale becomes very high or even diverges, because in these regions PESs are also very strongly coupled. In this case, the true quantum formalism heavily relies on an interplay between diagonal and off-diagonal nonadiabatic couplings while surface hopping approaches treat diagonal terms as PESs and off-diagonal ones stochastically.

  5. MARC: A code for the retrieval of atmospheric parameters from millimeter-wave limb measurements

    NASA Astrophysics Data System (ADS)

    Carli, B.; Bazzini, G.; Castelli, E.; Cecchi-Pestellini, C.; Del Bianco, S.; Dinelli, B. M.; Gai, M.; Magnani, L.; Ridolfi, M.; Santurri, L.

    2007-07-01

    A new data analysis software is presented that has been developed for the retrieval of atmospheric minor constituents from limb-sounding observations made in the millimeter and sub-millimeter spectral regions. The code, which is called MARC (Millimetre-wave Atmospheric-Retrieval Code), has been designed to analyze the observations of the MARSCHALS (Millimetre-wave Airborne Receivers for Spectroscopic CHaracterisation in Atmospheric Limb-Sounding) instrument which operates on the M-55 stratospheric aircraft. The main objective of the analysis of MARSCHALS observations will be to assess long-wave measurement capabilities for the study of the upper troposphere and lower stratosphere regions. The key questions will be the accuracy and spatial resolution that can be achieved by long-wave measurements in presence of clouds and horizontal gradients. MARC performs a global-fit multi-target retrieval, in which optimal estimation is used and errors of the forward model parameters are taken into account for the definition of the cost function minimized in the retrieval. With these features it is easy to use the variables of the problem as either forward model constant parameters or retrieved unknowns with minimum impact on the stability of the retrieval. MARC can perform a wide spectral-band analysis of the observations without a selection of the analyzed channels, and the retrieval process provides an error budget of the retrieved unknowns that includes both the forward model errors and the measurement errors. The error budget obtained in this way is smaller than that obtained when accounting a posteriori for the systematic errors. The new combination of the retrieval features makes possible an efficient and optimal exploitation of the information content of the observations.

  6. Canadian astronaut candidate Marc Garneau, later named as a mission specialist for NASAs STS-77

    NASA Technical Reports Server (NTRS)

    1993-01-01

    STS-77 TRAINING VIEW --- Canadian astronaut candidate Marc Garneau, later named as a mission specialist for NASAs 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 JSCs Weightless Environment Training Facility (WET-F). This portion of an astronauts 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. Theoretical Study of Shocked Formic Acid: Born-Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry.

    PubMed

    Rice, Betsy M; Byrd, Edward F C

    2016-03-01

    Quantum and classical molecular dynamics simulations are used to explore whether chemical reactivity of shocked formic acid occurs at pressures greater than 15 GPa, a question arising from results of different shock compression experiments. The classical molecular dynamics simulations were performed using a quantum-based nonreactive pair additive interaction potential whereas the full resolution quantum mechanical molecular dynamics simulations allow chemical reactions. Although the shock Hugoniot curve calculated using nonreactive classical MD for formic acid is in reasonable agreement with one set of experimental results, shock Hugoniot points calculated using Born-Oppenheimer MD at 30 GPa are in agreement with the set of experimental data that suggests chemical reactivity at these elevated temperatures and pressures. Examination of atomic positions throughout the Born-Oppenheimer MD trajectories clearly indicates extensive and complex chemical reaction, chiefly involving hydrogen-atom transfer and intermolecular complexation. PMID:26654191

  8. 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. PMID:21640366

  9. Grape marcs as unexplored source of new yeasts for future biotechnological applications.

    PubMed

    Lorenzo, Favaro; Viviana, Corich; Alessio, Giacomini; Marina, Basaglia; Sergio, Casella

    2013-09-01

    In recent years the potential of using microbes as biotechnological sources of industrially relevant enzymes has stimulated a renewed interest in the exploration of new unconventional habitats like trove of natural biodiversity. In this work, grape marcs was selected as extreme environment because of its limited nutrients, exposure to solar radiation, temperature fluctuations and ethanol. One hundred and eighty non-Saccharomyces yeasts and two hundred and twenty Saccharomyces cerevisiae strains were screened for the production of extracellular amylases, cellulases, lipases, pectinases, proteases and xylanases. Two non-Saccharomyces strains were found effective for the hydrolysis of cellulose and starch while eleven S. cerevisiae isolates were described as proficient pectinase producers. For the first time, thirteen S. cerevisiae strains, potentially able to use starch as the sole carbon source, were reported and their potential amylolytic phenotype was found to be related to a non extracellular alpha-amylase. This study encourages the selection of yeasts isolated from grape marcs as sources of unusual and industrially interesting enzymes for future biotechnological applications. PMID:23508399

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

    PubMed

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

    2015-05-01

    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

  11. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

    NASA Astrophysics Data System (ADS)

    Fang, Jun; Gao, Xingyu; Song, Haifeng; Wang, Han

    2016-06-01

    Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order, and an optimal extrapolation order in terms of minimal number of SCF iterations always exists. We also prove that the optimal order tends to be larger when using larger MD time steps or more strict SCF convergence criteria. By example BOMD simulations of a solid copper system, we show that the optimal extrapolation order covers a broad range when varying the MD time step or the SCF convergence criterion. Therefore, we suggest the necessity for BOMD simulation packages to open the user interface and to provide more choices on the extrapolation order. Another factor that may influence the extrapolation accuracy is the alignment scheme that eliminates the discontinuity in the wavefunctions with respect to the atomic or cell variables. We prove the equivalence between the two existing schemes, thus the implementation of either of them does not lead to essential difference in the extrapolation accuracy.

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

    NASA Astrophysics Data System (ADS)

    Meek, Garrett A.; Levine, Benjamin G.

    2016-05-01

    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.

  13. Modeling Neutron Star Stability with a Modified Tolman-Oppenheimer-Volkoff Equation

    NASA Astrophysics Data System (ADS)

    Chaykov, Spasen; O'Brien, James

    2016-03-01

    The Tolman-Oppenheimer-Volkoff (TOV) equation represents the solution to the Einstein field equations where the source of curvature is given by the stress-energy tensor of a perfect fluid. In flat space it has the form Tμν = (ρ + p) UμUν + pημν and the convention for curved space-time is to just replace the Minkowski metric with gμν. For our research we instead use a modified stress-energy tensor of the form Tμν = (ρ + p) UμUν + pgμν +πμν where the anisotropic πμν is a symmetric, traceless rank two tensor which obeys Uμπμν = 0 . The motivation is that such a term in the stress-energy tensor can account for effects due to the curvature of space-time and would not be present in the tensor describing flat space.The final revised TOV equation is of the form -r2p' = GMρ [ 1 +p/- 2 q ρ ] [ 1 +4/πr3 (p - 2 q) M ] [ 1 -2/GM r ] - 1 - 2r2q' - 6 rq where the primes indicate differentiation with respect to the radial coordinate and the q terms arise from the components of πμν. The equation was then solved numerically with both a polytropic and a MIT bag model equations of state. The result is a changed prediction for the stability range of neutron stars.

  14. 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.

  15. 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.

  16. Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions.

    PubMed

    Zhou, Y; Wang, S; Li, Y; Zhang, Y

    2016-01-01

    There are two key requirements for reliably simulating enzyme reactions: one is a reasonably accurate potential energy surface to describe the bond-forming/breaking process as well as to adequately model the heterogeneous enzyme environment; the other is to perform extensive sampling since an enzyme system consists of at least thousands of atoms and its energy landscape is very complex. One attractive approach to meet both daunting tasks is Born-Oppenheimer ab initio QM/MM molecular dynamics (aiQM/MM-MD) simulation with umbrella sampling. In this chapter, we describe our recently developed pseudobond Q-Chem-Amber interface, which employs a combined electrostatic-mechanical embedding scheme with periodic boundary condition and the particle mesh Ewald method for long-range electrostatics interactions. In our implementation, Q-Chem and the sander module of Amber are combined at the source code level without using system calls, and all necessary data communications between QM and MM calculations are achieved via computer memory. We demonstrate the applicability of this pseudobond Q-Chem-Amber interface by presenting two examples, one reaction in aqueous solution and one enzyme reaction. Finally, we describe our established aiQM/MM-MD enzyme simulation protocol, which has been successfully applied to study more than a dozen enzymes. PMID:27498636

  17. First order perturbations of the Einstein-Straus and Oppenheimer-Snyder models

    SciTech Connect

    Mars, Marc; Mena, Filipe C.; Vera, Rauel

    2008-10-15

    We derive the linearly perturbed matching conditions between a Schwarzschild spacetime region with stationary and axially symmetric perturbations and a Friedmann-Lemaitre-Robertson-Walker (FLRW) spacetime with arbitrary perturbations. The matching hypersurface is also perturbed arbitrarily and, in all cases, the perturbations are decomposed into scalars using the Hodge operator on the sphere. This allows us to write down the matching conditions in a compact way. In particular, we find that the existence of a perturbed (rotating, stationary, and vacuum) Schwarzschild cavity in a perturbed FLRW universe forces the cosmological perturbations to satisfy constraints that link rotational and gravitational wave perturbations. We also prove that if the perturbation on the FLRW side vanishes identically, then the vacuole must be perturbatively static and hence Schwarzschild. By the dual nature of the problem, the first result translates into links between rotational and gravitational wave perturbations on a perturbed Oppenheimer-Snyder model, where the perturbed FLRW dust collapses in a perturbed Schwarzschild environment which rotates in equilibrium. The second result implies, in particular, that no region described by FLRW can be a source of the Kerr metric.

  18. First order perturbations of the Einstein-Straus and Oppenheimer-Snyder models

    NASA Astrophysics Data System (ADS)

    Mars, Marc; Mena, Filipe C.; Vera, Raül

    2008-10-01

    We derive the linearly perturbed matching conditions between a Schwarzschild spacetime region with stationary and axially symmetric perturbations and a Friedmann-Lemaître-Robertson-Walker (FLRW) spacetime with arbitrary perturbations. The matching hypersurface is also perturbed arbitrarily and, in all cases, the perturbations are decomposed into scalars using the Hodge operator on the sphere. This allows us to write down the matching conditions in a compact way. In particular, we find that the existence of a perturbed (rotating, stationary, and vacuum) Schwarzschild cavity in a perturbed FLRW universe forces the cosmological perturbations to satisfy constraints that link rotational and gravitational wave perturbations. We also prove that if the perturbation on the FLRW side vanishes identically, then the vacuole must be perturbatively static and hence Schwarzschild. By the dual nature of the problem, the first result translates into links between rotational and gravitational wave perturbations on a perturbed Oppenheimer-Snyder model, where the perturbed FLRW dust collapses in a perturbed Schwarzschild environment which rotates in equilibrium. The second result implies, in particular, that no region described by FLRW can be a source of the Kerr metric.

  19. 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. PMID:27179473

  20. Molecular relativistic corrections determined in the framework where the Born-Oppenheimer approximation is not assumed.

    PubMed

    Stanke, Monika; Adamowicz, Ludwik

    2013-10-01

    In this work, we describe how the energies obtained in molecular calculations performed without assuming the Born-Oppenheimer (BO) approximation can be augmented with corrections accounting for the leading relativistic effects. Unlike the conventional BO approach, where these effects only concern the relativistic interactions between the electrons, the non-BO approach also accounts for the relativistic effects due to the nuclei and due to the coupling of the coupled electron-nucleus motion. In the numerical sections, the results obtained with the two approaches are compared. The first comparison concerns the dissociation energies of the two-electron isotopologues of the H2 molecule, H2, HD, D2, T2, and the HeH(+) ion. The comparison shows that, as expected, the differences in the relativistic contributions obtained with the two approaches increase as the nuclei become lighter. The second comparison concerns the relativistic corrections to all 23 pure vibrational states of the HD(+) ion. An interesting charge asymmetry caused by the nonadiabatic electron-nucleus interaction appears in this system, and this effect significantly increases with the vibration excitation. The comparison of the non-BO results with the results obtained with the conventional BO approach, which in the lowest order does not describe the charge-asymmetry effect, reveals how this effect affects the values of the relativistic corrections. PMID:23679131

  1. 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. PMID:26574255

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  3. Geometric corrections on sidescan sonar images based on bathymetry. Application with SeaMARC II and Sea Beam data

    NASA Astrophysics Data System (ADS)

    Cervenka, Pierre; de Moustier, Christian; Lonsdale, Peter F.

    1994-10-01

    Acoustic backscatter images of the seafloor obtained with sidescan sonar systems are displayed most often using a flat bottom assumption. Whenever this assumption is not valid, pixels are mapped incorrectly in the image frame, yielding distorted representations of the seafloor. Here, such distortions are corrected by using an appropriate representation of the relief, as measured by the sonar that collected the acoustic backscatter information. In addition, all spatial filtering operations required in the pixel relocation process take the sonar geometry into account. Examples of the process are provided by data collected in the Northeastern Pacific over Fieberling Guyot with the SeaMARC II bathymetric sidescan sonar system and the Sea Beam multibeam echo-sounder. The nearly complete (90%) Sea Beam bathymetry coverage of the Guyot serves as a reference to quantify the distortions found in the backscatter images and to evaluate the accuracy of the corrections performed with SeaMARC II bathymetry. As a byproduct, the processed SeaMARC II bathymetry and the Sea Beam bathymetry adapted to the SeaMARC II sonar geometry exhibit a 35m mean-square difference over the entire area surveyed.

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

    NASA Astrophysics Data System (ADS)

    Lopez, Xabier; Ugalde, Jesus M.; Echevarría, Lorenzo; Ludeña, Eduardo V.

    2006-10-01

    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-(e+e-e-) , H-(p+e-e-) , D-(d+e-e-) , T-(p+e-e-) , He4(he+2e-e-) , and the following molecular ions: Ps2+(e-e+e+) , H2+(e-p+p+) , HD+(e-d+p+) , HT+(e-t+p+) , DT+(e-d+t+) , D2+(e-d+d+) , T2+(e-t+t+) . The muonic and antiprotonic families are similar to the electronic ones except that the species are formed replacing e- by μ- or p- . 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.

  5. 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.

  6. NMR metabolic fingerprinting and chemometrics driven authentication of Greek grape marc spirits.

    PubMed

    Fotakis, Charalambos; Zervou, Maria

    2016-04-01

    NMR metabolomics was used to investigate 57 Greek spirits of four indigenous and four international varieties from Macedonia (tsipouro) and Crete (tsikoudia) to establish their authenticity. The metabolic profile of Romeiko, Malvasia, Xinomavro, Sangiovese and Nebbiolo varieties was assessed for the first time. The WET1D sequence was used to improve sensitivity and unveil minor metabolites. PCA was applied to delineate the provenance of samples and associate metabolites with distinct varietal characteristics, such as the acidity of Sangiovese, the overripe grapes harvesting of Romeiko, the intense body of Cabernet Sauvignon, the light body of Xinomavro and the glutamic acid for Malvasia. The migration of Cabernet Sauvignon from north Greece to Crete was framed. Monitoring multi-varietal spirits introduced 2-vinylethanol as a marker for yeast selection. OPLS-DA was applied to samples from the same vineyard, thus highlighting genotypic markers. Consequently, the findings address the concepts of typicity and traceability in grape marc spirits. PMID:26593552

  7. 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.

  8. Inhibition of highly pathogenic PRRSV replication in MARC-145 cells by artificial microRNAs

    PubMed Central

    2011-01-01

    Background Highly pathogenic porcine reproductive and respiratory syndrome (HP-PRRS) has caused large economic losses in swine industry in recent years. However, current antiviral strategy could not effectively prevent and control this disease. In this research, five artificial microRNAs (amiRNAs) respectively targeted towards ORF5 (amirGP5-243, -370) and ORF6 (amirM-82, -217,-263) were designed and incorporated into a miRNA-based vector that mimics the backbone of murine miR-155 and permits high expression of amiRNAs in a GFP fused form mediated by RNA Pol II promoter CMV. Results It was found that amirGP5-370 could effectively inhibit H-PRRSV replication. The amirM-263-M-263, which was a dual pre-amiRNA expression cassette where two amirM-263s were chained, showed stronger virus inhibitory effects than single amirM-263. H-PRRSV replication was inhibited up to 120 hours in the MARC-145 cells which were stably transduced by recombinant lentiviruses (Lenti-amirGP5-370, -amirM-263-M-263). Additionally, efficacious dose of amirGP5-370 and amirM-263 expression did not trigger the innate interferon response. Conclusions Our study is the first attempt to suppress H-PRRSV replication in MARC-145 cells through vector-based and lentiviral mediated amiRNAs targeting GP5 or M proteins coding sequences of PRRSV, which indicated that artificial microRNAs and recombinant lentiviruses might be applied to be a new potent anti-PRRSV strategy. PMID:22040357

  9. The Tolman-Oppenheimer Equations and the Spacetime Properties of the Schwarzschild-De Sitter Constant Density Interior Solution

    NASA Astrophysics Data System (ADS)

    Zou, Li; Li, Fang-Yu; Li, Tao

    2014-11-01

    In this paper, we first deduce the Tolman-Oppenheimer-Volkoff (TOV) equations and Schwarzschild-de Sitter (SdS) constant-density interior solutions of perfect fluid spheres in hydrostatic equilibrium by the Einstein equations with a nonzero cosmological constant. The TOV equations and the spacetime properties of exact solutions inside uniform perfect fluid spheres with different spatial curvature and cosmological constants will be respectively analyzed in detail. Moreover, a brief comparison between the internal static solutions of the SdS type and the dynamical Einstein-Strauss-de Sitter (ESdS) vacuole spacetime is obtained.

  10. Lowest vibrational states of {sup 4}He{sup 3}He{sup +}: Non-Born-Oppenheimer calculations

    SciTech Connect

    Stanke, Monika; Bubin, Sergiy; Kedziera, Dariusz; Molski, Marcin; Adamowicz, Ludwik

    2007-11-15

    Very accurate quantum mechanical calculations of the first five vibrational states of the {sup 4}He{sup 3}He{sup +} molecular ion are reported. The calculations have been performed explicitly including the coupling of the electronic and nuclear motions [i.e., without assuming the Born-Oppenheimer (BO) approximation]. The nonrelativistic non-BO wave functions were used to calculate the {alpha}{sup 2} relativistic mass velocity, Darwin, and spin-spin interaction corrections. For the lowest vibrational transition, whose experimental energy is established with high precision, the calculated and the experimental results differ by only 0.16 cm{sup -1}.

  11. 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

  12. 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.

  13. 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].

  14. Evaluation of direct phloroglucinolysis and colorimetric depolymerization assays and their applicability for determining condensed tannins in grape marc.

    PubMed

    Hixson, Josh L; Bindon, Keren A; Smith, Paul A

    2015-11-18

    To determine the optimum methods for determining condensed tannin (CT) content in grape marc, butanol-hydrochloric acid assays and phloroglucinolysis were adapted for use, applied to a range of grape marc types, and the methods compared. Porter's assay (butanol-HCl) was found to give unreliable results due to nonlinear color responses to grape skin and seed tannin concentrations, whereas the modification to include acetone (Grabber's assay) overcame this. Differences between skin and seed tannin responses highlighted the need to adequately select the correct grape tannin standard, and the formation of pH-dependent color was accounted for through acidification of blank samples. For phloroglucinolysis, the inability to remove highly bound tannins from cell wall material was highlighted, although a measure of tannins remaining post-phloroglucinolysis (Grabber's assay) showed a trend with the level of exposure to oxidative storage or processing conditions. The comparison of CT concentrations from phloroglucinolysis and Grabber's assay gave poor correlation coefficients. PMID:26551987

  15. 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. PMID:24613646

  16. 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.

  17. 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. PMID:27376832

  18. 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.

  19. 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. PMID:8301079

  20. 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. PMID:21313784

  1. A finite element analysis modeling tool for solid oxide fuel cell development: coupled electrochemistry, thermal and flow analysis in MARC ®

    NASA Astrophysics Data System (ADS)

    Khaleel, M. A.; Lin, Z.; Singh, P.; Surdoval, W.; Collin, D.

    A 3D simulation tool for modeling solid oxide fuel cells is described. The tool combines the versatility and efficiency of a commercial finite element analysis code, MARC ®, with an in-house developed robust and flexible electrochemical (EC) module. Based upon characteristic parameters obtained experimentally and assigned by the user, the EC module calculates the current density distribution, heat generation, and fuel and oxidant species concentration, taking the temperature profile provided by MARC ® and operating conditions such as the fuel and oxidant flow rate and the total stack output voltage or current as the input. MARC ® performs flow and thermal analyses based on the initial and boundary thermal and flow conditions and the heat generation calculated by the EC module. The main coupling between MARC ® and EC is for MARC ® to supply the temperature field to EC and for EC to give the heat generation profile to MARC ®. The loosely coupled, iterative scheme is advantageous in terms of memory requirement, numerical stability and computational efficiency. The coupling is iterated to self-consistency for a steady-state solution. Sample results for steady states as well as the startup process for stacks with different flow designs are presented to illustrate the modeling capability and numerical performance characteristic of the simulation tool.

  2. Relativistic corrections to the non-Born-Oppenheimer energies of the lowest singlet Rydberg states of 3He and 4He.

    PubMed

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

    2007-05-21

    In this work the authors present an approach to calculate the leading-order relativistic corrections for ground and excited states of helium isotopomers. In the calculations they used variational wave functions expanded in terms of explicitly correlated Gaussians obtained without assuming the Born-Oppenheimer approximation. PMID:17523809

  3. 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

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

    NASA Astrophysics Data System (ADS)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2011-04-01

    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 α2 (where α 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.

  5. 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.

  6. Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections.

    PubMed

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2011-08-21

    In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D(2) molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D(2) becomes a three-particle problem in this framework. As the considered states correspond to the zero total angular momentum, their wave functions are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α = 1/c is the fine structure constant) calculated as expectation values of the operators representing these effects. PMID:21861559

  7. 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.].

  8. Catalytic Reaction Mechanism of Acetylcholinesterase Determined by Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations

    PubMed Central

    Zhou, Yanzi; Wang, Shenglong; Zhang, Yingkai

    2010-01-01

    Acetylcholinesterase (AChE) is a remarkably efficient serine hydrolase responsible for the termination of impulse signaling at cholinergic synapses. By employing Born-Oppenheimer molecular dynamics simulations with B3LYP/6-31G(d) QM/MM potential and the umbrella sampling method, we have characterized its complete catalytic reaction mechanism for hydrolyzing neurotransmitter acetylcholine (ACh) and determined its multi-step free energy reaction profiles for the first time. In both acylation and deacylation reaction stages, the first step involves the nucleophilic attack to the carbonyl carbon with the triad His447 serving as the general base, and leads to a tetrahedral covalent intermediate stabilized by the oxyanion hole. From the intermediate to the product, the orientation of His447 ring needs to be adjusted very slightly, and then the proton transfers from His447 to the product and the break of the scissile bond happen spontaneously. For the three-pronged oxyanion hole, it only makes two hydrogen bonds with the carbonyl oxygen at either the initial reactant or the final product state, but the third hydrogen bond is formed and stable at all transition and intermediate states during the catalytic process. At the intermediate state of the acylation reaction, a short and low-barrier hydrogen bond (LBHB) is found to be formed between two catalytic triad residues His447 and Glu334, and the spontaneous proton transfer between two residues has been observed. However, it is only about 1 ~ 2 kcal/mol stronger than the normal hydrogen bond. In comparison with previous theoretical investigations of the AChE catalytic mechanism, our current study clearly demonstrates the power and advantages of employing Born-Oppenheimer ab initio QM/MM MD simulations in characterizing enzyme reaction mechanisms. PMID:20550161

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

    USGS Publications Warehouse

    Twichell, David C.; Schwab, William C.; Nelson, C. Hans; Kenyon, Neil H.; Lee, Homa J.

    1992-01-01

    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 of which appears to have been active at a time, suggest that coarse-grained deposits on this fan are laterally discontinuous.

  10. 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.

  11. 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.

  12. [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. PMID:15264339

  13. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction.

    PubMed

    Mielke, Steven L; Schwenke, David W; Peterson, Kirk A

    2005-06-01

    We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1 cm(-1) of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H + H2 barrier height by 0.1532 kcal/mol and slightly narrows the barrier--with the imaginary frequency increasing by approximately 2%. PMID:15974674

  14. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H +H2 reaction

    NASA Astrophysics Data System (ADS)

    Mielke, Steven L.; Schwenke, David W.; Peterson, Kirk A.

    2005-06-01

    We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1cm-1 of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H+H2 barrier height by 0.1532kcal/mol and slightly narrows the barrier—with the imaginary frequency increasing by ˜2%.

  15. 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

  16. 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.

  17. Identification of a new cell line permissive to porcine reproductive and respiratory syndrome virus infection and replication which is phenotypically distinct from MARC-145 cell line

    PubMed Central

    2012-01-01

    Background Airborne transmitted pathogens, such as porcine reproductive and respiratory syndrome virus (PRRSV), need to interact with host cells of the respiratory tract in order to be able to enter and disseminate in the host organism. Pulmonary alveolar macrophages (PAM) and MA104 derived monkey kidney MARC-145 cells are known to be permissive to PRRSV infection and replication and are the most studied cells in the literature. More recently, new cell lines developed to study PRRSV have been genetically modified to make them permissive to the virus. The SJPL cell line origin was initially reported to be epithelial cells of the respiratory tract of swine. Thus, the goal of this study was to determine if SJPL cells could support PRRSV infection and replication in vitro. Results The SJPL cell growth was significantly slower than MARC-145 cell growth. The SJPL cells were found to express the CD151 protein but not the CD163 and neither the sialoadhesin PRRSV receptors. During the course of the present study, the SJPL cells have been reported to be of monkey origin. Nevertheless, SJPL cells were found to be permissive to PRRSV infection and replication even if the development of the cytopathic effect was delayed compared to PRRSV-infected MARC-145 cells. Following PRRSV replication, the amount of infectious viral particles produced in SJPL and MARC-145 infected cells was similar. The SJPL cells allowed the replication of several PRRSV North American strains and were almost efficient as MARC-145 cells for virus isolation. Interestingly, PRRSV is 8 to 16 times more sensitive to IFNα antiviral effect in SJPL cell in comparison to that in MARC-145 cells. PRRSV induced an increase in IFNβ mRNA and no up regulation of IFNα mRNA in both infected cell types. In addition, PRRSV induced an up regulation of IFNγ and TNF-α mRNAs only in infected MARC-145 cells. Conclusions In conclusion, the SJPL cells are permissive to PRRSV. In addition, they are phenotypically different

  18. High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule

    NASA Astrophysics Data System (ADS)

    Sims, James S.; Hagstrom, Stanley A.

    2006-03-01

    Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the Σg+1 ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174475714220(1)hartree at R =1.4bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz [J. Chem. Phys. 103, 1792 (1995)]. This result agrees well with the best previous variational energy, -1.174475714216hartree, of Cencek (personal communication), obtained using explicitly correlated Gaussians (ECGs) [Cencek and Rychlewski, J. Chem. Phys. 98, 1252 (1993); Cencek et al., ibid. 95, 2572 (1995); Rychlewski, Adv. Quantum Chem. 31, 173 (1998)]. The uncertainty in our result is also discussed. The nonrelativistic energy is calculated to be -1.174475931399(1)hartree at the equilibrium R =1.4011bohr distance. This result also agrees well with the best previous variational energy, -1.174475931389hartree, of Cencek and Rychlewski [Rychlewski, Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York, 2003), Vol. 2, pp. 199-218; Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications, edited by J. Rychlewski (Kluwer Academic, Dordrecht, 2003), pp. 91-147.], obtained using ECGs.

  19. Extended Lagrangian Born-Oppenheimer Molecular Dynamics: quantum mecahnical molecular dynamics for extended time and length scales

    NASA Astrophysics Data System (ADS)

    Niklasson, Anders; Cawkwell, Marc

    2012-02-01

    Born-Oppenheimer molecular dynamics (BOMD) based on density functional theory offers a very accurate quantum mechanical approach to atomistic simulations that is more reliable and general compared to classical MD. Unfortunately, BOMD simulations are often limited by a high computational cost or by problems such as unbalanced phase space trajectories, numerical instabilities and a systematic long-term energy drift. These problems become particularly severe in combination with reduced complexity or linear scaling algorithms that are necessary for the study of large systems. We have recently taken some steps toward a new generation of first principles MD, which combines some of the best features of regular BOMD and Car-Parrinello MD, while avoiding their most serious shortcomings. The new dynamics is given in terms of an extended Lagrangian (XL), where auxiliary extended electronic degrees of freedom are added to the nuclear part. Our framework enables accurate geometric integration of both the nuclear and electronic degrees of freedom that provide a time-reversible and energy conserving dynamics on the ground state BO potential energy surface that is stable also under approximate SCF convergence. XL-BOMD provides a surprisingly simple and general framework for atomistic simulations

  20. High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule.

    PubMed

    Sims, James S; Hagstrom, Stanley A

    2006-03-01

    Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the 1sigma(g)+ ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174 475 714 220(1) hartree at R = 1.4 bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz [J. Chem. Phys. 103, 1792 (1995)]. This result agrees well with the best previous variational energy, -1.174 475 714 216 hartree, of Cencek (personal communication), obtained using explicitly correlated Gaussians (ECGs) [Cencek and Rychlewski, J. Chem. Phys. 98, 1252 (1993); Cencek et al., ibid. 95, 2572 (1995); Rychlewski, Adv. Quantum Chem. 31, 173 (1998)]. The uncertainty in our result is also discussed. The nonrelativistic energy is calculated to be -1.174 475 931 399(1) hartree at the equilibrium R = 1.4011 bohr distance. This result also agrees well with the best previous variational energy, -1.174 475 931 389 hartree, of Cencek and Rychlewski [Rychlewski, Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York, 2003), Vol. 2, pp. 199-218; Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications, edited by J. Rychlewski (Kluwer Academic, Dordrecht, 2003), pp. 91-147.], obtained using ECGs. PMID:16526839

  1. Selective Excitation of Atomic-Scale Dynamics by Coherent Exciton Motion in the Non-Born-Oppenheimer Regime.

    PubMed

    Nie, Zhaogang; Long, Run; Li, Jialin; Zheng, Yi Ying; Prezhdo, Oleg V; Loh, Zhi-Heng

    2013-12-19

    Time-domain investigations of the nonadiabatic coupling between electronic and vibrational degrees of freedom have focused primarily on the formation of electronic superpositions induced by atomic motion. The effect of electronic nonstationary-state dynamics on atomic motion remains unexplored. Here, phase-coherent excitation of the two lowest electronic transitions in semiconducting single-walled carbon nanotubes by broadband <5-fs pulses directly triggers coherent exciton motion along the axis of the nanotubes. Optical pump-probe spectroscopy with sub-10-fs time resolution reveals that exciton motion selectively excites the high-frequency G mode coherent phonon, in good agreement with results obtained from time-domain ab initio simulations. This observed phenomenon arises from the direct modulation of the C-C interatomic potential by coherent exciton motion on a time scale that is commensurate with atomic motion. Our results suggest the possibility of employing light-field manipulation of electron densities in the non-Born-Oppenheimer regime to initiate selective atomic motion. PMID:26296176

  2. Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H(2).

    PubMed

    Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik

    2008-03-21

    We report the derivation of the orbit-orbit relativistic correction for calculating pure vibrational states of diatomic molecular systems with sigma electrons within the framework that does not assume the Born-Oppenheimer (BO) approximation. The correction is calculated as the expectation value of the orbit-orbit interaction operator with the non-BO wave function expressed in terms of explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. With that we can now calculate the complete relativistic correction of the order of alpha(2) (where alpha=1/c). The new algorithm is applied to determine the full set of the rotationless vibrational levels and the corresponding transition frequencies of the H(2) molecule. The results are compared with the previous calculations, as well as with the frequencies obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in alpha to further improve the agreement between the theory and the experiment. PMID:18361577

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

    DOE PAGESBeta

    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, 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

  4. Heavy Element Effects in the Diagonal Born-Oppenheimer Correction within a Relativistic Spin-Free Hamiltonian.

    PubMed

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

    2016-04-01

    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 Z(1.25) and the nonrelativistic EDBOC scales as Z(1.17), 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. Hence, 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. PMID:27003510

  5. 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.

  6. Protection Of Alveolar Macrophages And MARC 145 Cells From Porcine Reproductive And Respiratory Syndrome Virus Challenge By Swine Interferon-Beta

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Interferon beta, a type I IFN, is crucial in initiating the innate immune response and in the generation of the adaptive response. This study demonstrated the capacity of swine interferon beta (swIFN beta) to protect porcine alveolar macrophages (PAM) and MARC145 cells from infection with porcine re...

  7. RECOMBINANT SWINE INTERFERON BETA PROTECTS SWINE ALVEOLAR MACROPHAGES AND MARC 145 CELLS FROM INFECTION WITH PORCINE REPRODUCTIVE AND RESPIRATORY SYNDROME VIRUS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Swine interferon beta (swIFN beta) produced in 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). Marc145 cells were incubated overni...

  8. ON-LINE PREDICTION OF YIELD GRADE, LONGISSIMUS MUSCLE AREA, PRELIMINARY YIELD GRADE, ADJUSTED PRELIMINARY YIELD GRADE, AND MARBLING SCORE USING THE MARC BEEF CARCASS IMAGE ANALYSIS SYSTEM

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The present experiment was conducted to evaluate the ability of the MARC Beef Carcass Image Analysis System to predict calculated yield grade, longissimus area, preliminary yield grade, adjusted preliminary yield grade, and marbling score under commercial beef processing conditions. In two commerci...

  9. 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...

  10. 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.

  11. 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).

  12. 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.

  13. Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2.

    PubMed

    Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik

    2006-07-01

    The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the internuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results. PMID:16863309

  14. Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: adiabatic to diabatic potential energy surfaces and nuclear dynamics.

    PubMed

    Paul, Amit Kumar; Ray, Somrita; Mukhopadhyay, Debasis; Adhikari, Satrajit

    2011-07-21

    We perform ab initio calculation using quantum chemistry package (MOLPRO) on the excited states of Na(3) cluster and present the adiabatic PESs for the electronic states 2(2)E' and 1(2)A(1)', and the non-adiabatic coupling (NAC) terms among those states. Since the ab initio calculated NAC elements for the states 2(2)E' and 1(2)A(1)' demonstrate the numerical validity of so called "Curl Condition," such states closely form a sub-Hilbert space. For this subspace, we employ the NAC terms to solve the "adiabatic-diabatic transformation (ADT)" equations to obtain the functional form of the transformation angles and pave the way to construct the continuous and single valued diabatic potential energy surface matrix by exploiting the existing first principle based theoretical means on beyond Born-Oppenheimer treatment. Nuclear dynamics has been carried out on those diabatic surfaces to reproduce the experimental spectrum for system B of Na(3) cluster and thereby, to explore the numerical validity of the theoretical development on beyond Born-Oppenheimer approach for adiabatic to diabatic transformation. PMID:21786987

  15. Benchmark atomization energy of ethane : importance of accurate zero-point vibrational energies and diagonal Born-Oppenheimer corrections for a 'simple' organic molecule.

    SciTech Connect

    Karton, A.; Martin, J. M. L.; Ruscic, B.; Chemistry; Weizmann Institute of Science

    2007-06-01

    A benchmark calculation of the atomization energy of the 'simple' organic molecule C2H6 (ethane) has been carried out by means of W4 theory. While the molecule is straightforward in terms of one-particle and n-particle basis set convergence, its large zero-point vibrational energy (and anharmonic correction thereto) and nontrivial diagonal Born-Oppenheimer correction (DBOC) represent interesting challenges. For the W4 set of molecules and C2H6, we show that DBOCs to the total atomization energy are systematically overestimated at the SCF level, and that the correlation correction converges very rapidly with the basis set. Thus, even at the CISD/cc-pVDZ level, useful correlation corrections to the DBOC are obtained. When applying such a correction, overall agreement with experiment was only marginally improved, but a more significant improvement is seen when hydrogen-containing systems are considered in isolation. We conclude that for closed-shell organic molecules, the greatest obstacles to highly accurate computational thermochemistry may not lie in the solution of the clamped-nuclei Schroedinger equation, but rather in the zero-point vibrational energy and the diagonal Born-Oppenheimer correction.

  16. Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.

    PubMed

    Mielke, Steven L; Schwenke, David W; Schatz, George C; Garrett, Bruce C; Peterson, Kirk A

    2009-04-23

    Multireference configuration interaction (MRCI) calculations of the Born-Oppenheimer diagonal correction (BODC) for H(3) were performed at 1397 symmetry-unique configurations using the Handy-Yamaguchi-Schaefer approach; isotopic substitution leads to 4041 symmetry-unique configurations for the DH(2) mass combination. These results were then fit to a functional form that permits calculation of the BODC for any combination of isotopes. Mean unsigned fitting errors on a test grid of configurations not included in the fitting process were 0.14, 0.12, and 0.65 cm(-1) for the H(3), DH(2), and MuH(2) isotopomers, respectively. This representation can be combined with any Born-Oppenheimer potential energy surface (PES) to yield Born-Huang (BH) PESs; herein, we choose the CCI potential energy surface, the uncertainties of which ( approximately 0.01 kcal/mol) are much smaller than the magnitude of the BODC. Fortran routines to evaluate these BH surfaces are provided. Variational transition state theory calculations are presented comparing thermal rate constants for reactions on the BO and BH surfaces to provide an initial estimate of the significance of the diagonal correction for the dynamics. PMID:19290604

  17. Fluorescent labeling for clonal selection of Marc 145 cells secreting high levels of recombinant protein PBD-1.

    PubMed

    Huang, Hai-Jun; Peng, Xia; Deng, Bing; Huang, Cong; Li, Jie; Qian, Yun-Guo; Gao, Qi-Shuang; Xiang, Min; Lu, Shun; Chen, Zhi-Hua; Zhan, Cai-Yao; Zhou, Li; Tao, Bi-Fei; Liu, Jie; Tan, Ben-Zhong

    2016-03-01

    Despite the powerful impact gene expression markers like the green fluorescent protein (GFP) or enhanced GFP (EGFP) exert on linking the expression of recombinant protein for selection of high producers in recent years, there is still a strong incentive to develop more economical and efficient methods for isolating mammalian cell clones secreting high levels of recombinant proteins. Here we present a new method based on the co-expression of EGFP that allows clonal selection in standard 96-well cell culture plates. The genes encoding the EGFP protein and the related protein are linked by an internal ribosome entry site and thus are transcribed into the same mRNA in an independent translation process. Since both proteins arise from a common mRNA, the EGFP expression level correlates with the expression level of the therapeutic protein in each clone. By expressing recombinant porcine β-defensin 1 in Marc 145 cells, we demonstrate the robustness and performance of this technique. The method can be served as an alternative to identify high-producer clones with various cell sorting methods. PMID:25297006

  18. Single surface beyond Born-Oppenheimer equation for a three-state model Hamiltonian of Na3 cluster.

    PubMed

    Kumar Paul, Amit; Sardar, Subhankar; Sarkar, Biplab; Adhikari, Satrajit

    2009-09-28

    When a set of three states is coupled with each other but shows negligibly weak interaction with other states of the Hilbert space, these states form a sub-Hilbert space. In case of such subspace [J. Chem. Phys. 124, 074101 (2006)], (a) the adiabatic-diabatic transformation (ADT) condition, nablaA + tauA = 0 [Chem. Phys. Lett. 35, 112 (1975)], provides the explicit forms of the nonadiabatic coupling (NAC) elements in terms of electronic basis function angles, namely, the ADT angles, and (b) those NAC terms satisfy the so-called curl conditions [Chem. Phys. Lett. 35, 112 (1975)], which ensure the removal of the NAC elements [could be singular also at specific point(s) or along a seam in the configuration space] during the ADT to bring the diabatic representation of the nuclear Schrodinger equation with a smooth functional form of coupling elements among the electronic states. Since the diabatic to adiabatic representation of the Hamiltonian is related through the same unitary transformation (nablaA + tauA = 0), it could be quite interesting to explore the nature of the nonadiabatic coupling terms starting from a diabatic Hamiltonian and, thereafter, to formulate the extended Born-Oppenheimer (EBO) equation for those adiabatic states transformed from diabatic ones. We consider a three-state diabatic potential matrix constructed for the excited states of Na(3) cluster [J. Chem. Phys. 88, 6068 (1988)] at the pseudo-Jahn-Teller model situation, which can reproduce experimentally measured vibrationally resolved absorption lines [Surf. Sci. 156, 770 (1985)] with appropriate choice of coupling parameters, analytically calculate the nonadiabatic coupling elements along with their curls, and numerically evaluate the ADT angles to explore the nature of its nonadiabaticity. While formulating the single surface beyond the BO equation, our theoretical derivation demonstrates that the existence of zero curls of the NAC terms is a necessity. Indeed, when the energy gap between the

  19. 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.

  20. Phenolic compounds and antioxidant activity of extracts from ultrasonic treatment of Satsuma Mandarin (Citrus unshiu Marc.) peels.

    PubMed

    Ma, Ya-Qin; Ye, Xing-Qian; Fang, Zhong-Xiang; Chen, Jian-Chu; Xu, Gui-Hua; Liu, Dong-Hong

    2008-07-23

    Ultrasound-assisted extraction (UAE) was used to extract phenolic compounds from Satsuma mandarin ( Citrus unshiu Marc.) peels (SMP), and maceration extraction (ME) was used as a control. The effects of ultrasonic time (10, 20, 30, 40, 50, and 60 min), temperature (15, 30, and 40 degrees C), and ultrasonic power (3.2, 8, 30, and 56 W) on phenolic compounds were investigated. High-performance liquid chromatography (HPLC) coupled with a photodiode array (PDA) detector was used for the analysis of phenolic acids after alkaline hydrolysis (bound phenolic acids) and flavanone glycosides. The contents of seven phenolic acids (caffeic acid, p-coumaric acid, ferulic acid, sinapic acid, protocatechuic acid, p-hydroxybenzoic acid, and vanillic acid) and two flavanone glycosides (narirutin and hesperidin) in extracts obtained by ultrasonic treatment were significantly higher than in extracts obtained by the maceration method. Moreover, the contents of extracts increased as both treatment time and temperature increased. Ultrasonic power had a positive effect on the contents of extracts. However, the phenolic acids may be degraded by ultrasound at higher temperature for a long time. For example, after ultrasonic treatment at 40 degrees C for 20 min, the contents of caffeic acid, p-coumaric acid, ferulic acid, and p-hydroxybenzoic acid decreased by 48.90, 44.20, 48.23, and 35.33%, respectively. The interaction of ultrasonic parameters probably has a complex effect on the extracts. A linear relationship was observed between Trolox equivalent antioxidant capacity (TEAC) values and total phenolic contents (TPC); the correlation coefficient, R(2), is 0.8288 at 15 degrees C, 0.7706 at 30 degrees C, and 0.8626 at 40 degrees C, respectively. The data indicated that SMPs were rich sources of antioxidants. Furthermore, UAE techniques should be carefully used to enhance the yields of phenolic acids from SMPs. PMID:18572916

  1. 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.

  2. 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.

  3. Role of non-structural protein 2 in the regulation of the replication of the porcine reproductive and respiratory syndrome virus in MARC-145 cells: effect of gene silencing and over expression.

    PubMed

    Wang, Feng-Xue; Wen, Yong-Jun; Yang, Bo-Chao; Liu, Zhun; Shi, Xin Chuan; Leng, Xue; Song, Ni; Wu, Hua; Chen, Li-Zhi; Cheng, Shi-Peng

    2012-12-28

    Porcine reproductive and respiratory syndrome (PRRS) is an economically important disease in swine-producing areas. Many vaccine strategies have been developed to control the disease, but none have yet been completely successful. The development of a cell line that can produce large yields of PRRSV vaccine is very necessary. In order to determine the role of Nsp2 in the replication of the highly pathogenic porcine reproductive and respiratory syndrome virus (HP-PRRSV) in MARC-145 cells, we used an RNA interference-based short hairpin RNA of Nsp2 and constructed cell lines expressing the HP-PRRSV Nsp2 gene. Conserved HP-PRRSV Nsp2 sequences were used to design short interfering RNAs and test their ability to silence PRRSV transcript expression and replication in cells in vitro transfection. Nsp2, ORF7, and β-actin mRNA expression were determined using semi-quantitative real-time PCR. Infection with siRNA targeting Nsp2 was found to reduce the Nsp2 expression in MARC-145 cells infected with PRRSV. Both MARC-145-TJ Nsp2 and MARC-145-TJM Nsp2 cell lines were screened by G418, which were infected with HP-PRRSV, normal MARC-145 cells for mock, and then virus titers were calculated by TCID(50) after the CPE showing up. The downregulation of Nsp2 induced a remarkable decrease in PRRSV replication, causing the reduction of structural protein. The Nsp2-targeted siRNA was found to downregulate the expression of Nsp2 in MARC-145 cells and inducing replication reduce of PRRSV in MARC-145 cells. The shRNA vectors S-1 and S-2 could effectively induce the inhibition of viral replication in MARC-145. Results showed that cells expressing the Nsp2 gene of the highly pathogenic PRRSV TJ and attenuated TJM remained stable. PRRSV replication was faster in these cells than in MARC-145 cells, especially during the early stage. This shows that Nsp2 plays a positive role in PRRSV proliferation. PMID:22959006

  4. Fumonisin B1 induces autophagic cell death via activation of ERN1-MAPK8/9/10 pathway in monkey kidney MARC-145 cells.

    PubMed

    Yin, Shutao; Guo, Xiao; Li, Jinghua; Fan, Linghong; Hu, Hongbo

    2016-04-01

    Mycotoxins are secondary fungal metabolites that are capable of inducing a variety of toxic effects in animals and humans resulting from the consumption of the contaminated food. Understanding the mechanisms of the toxicities behind these mycotoxins is required to develop mechanism-based approach to counteract their toxic potential. Fumonisin B1 (FB1) is the most prevalent member of fumonisins that are a group of mycotoxins produced primarily by Fusarium verticillioides and Fusarium proliferatum. Kidney is one of the primary target organs for FB1 action. Using monkey kidney MARC-145 cells as an intro model, we found that FB1 induced caspase-independent programmed cell death accompanied with autophagy induction. Inhibition of autophagy by either chemical inhibitors or RNAi approach led to a significant reduction in cell death by FB1 exposure, indicating possible involvement of autophagy-mediated cell death in nephrotoxicity of FB1. Further mechanistic investigation revealed that activation of ERN1-MAPK8/9/10 axis played a critical role in autophagy induction and autophagy-mediated cell death by FB1 exposure. In addition, we demonstrated that disruption of sphingolipid metabolism was an apical event in FB1-induced ERN1-MAPK8/9/10-mediated autophagic cell death in MARC-145 cells. Lastly, we identified curcumin, a naturally occurring plant phenolic compound, as a possible anti-FB1 agent that can be used to protect kidney cells from FB1-induced cell death through inhibition of MAPK8/9/10 activation. PMID:25925693

  5. Perspectives and Current the Development of Non-Born-Oppenheimer Atomic and Molecular Quantum Mechanical Variational Calculations using Explicitly Correlated Gaussian Basis Functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper L.; Adamowicz Team

    2014-03-01

    The development of highly accurate theoretical quantum mechanics models for atomic and molecular calculations is crucial for the verification of the results of high-resolution experimental spectroscopy. High accuracy in the calculations can be achieved by not assuming the Born-Oppenheimer approximation (non-BO) and by using the variational principle. The non-relativistic Hamiltonian describing the internal state of the considered system used in the approach is obtained by separating out the center-of-mass motion from the laboratory frame Hamiltonian. The wave functions used in the calculations are expanded in terms of explicitly correlated Gaussian (ECG) functions. The optimization of the Gaussian non-linear parameters is aided by the analytical energy gradient determined with respect to these parameters. Examples of some very accurate calculations of small atoms and diatomic molecules will be presented. The presentation will also include a discussion of the extension of the approach to perform non-BO calculations of bound states of small triatomic molecules (e.g. H 3 +). Acknowledgements go to Ludwik Adamowicz for guidance and NSF for funding (DGE1-1143953).

  6. Vibronic Theory of Ultrafast Intersystem Crossing Dynamics in a Single Spin-Crossover Molecule at Finite Temperature beyond the Born-Oppenheimer Approximation.

    PubMed

    Klinduhov, Nikolay; Boukheddaden, Kamel

    2016-02-18

    Quantum density matrix theory is carried out to study the ultrafast dynamics of the photoinduced state in a spin-crossover (SC) molecule interacting with a heat bath. The investigations are realized at finite temperature and beyond the usual Born-Oppenheimer (BO) approach. We found that the SC molecule experiences in the photoexcited state (PES) a huge internal pressure, estimated at several gigapascals, partly released in an "explosive" way within ∼100 fs, causing large bond length oscillations, which dampen in the picosecond time scale because of internal conversion processes. During this regime, the BO approximation is not valid. Depending on the tunneling strength, the ultrafast relaxation may proceed through the thermodynamic metastable high-spin state or prevent it. Interestingly, we demonstrate that final relaxation toward the low-spin state always follows a local equilibrium pathway, where the BO approach is valid. Our formulation reconciles the nonequilibrium and the equilibrium properties of this fascinating phenomenon and opens the way to quantum studies on cluster molecules. PMID:26835869

  7. Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).

    PubMed

    Jasper, Ahren W; Dawes, Richard

    2013-10-21

    The lowest-energy singlet (1 (1)A') and two lowest-energy triplet (1 (3)A' and 1 (3)A") electronic states of CO2 are characterized using dynamically weighted multireference configuration interaction (dw-MRCI+Q) electronic structure theory calculations extrapolated to the complete basis set (CBS) limit. Global analytic representations of the dw-MRCI+Q∕CBS singlet and triplet surfaces and of their CASSCF∕aug-cc-pVQZ spin-orbit coupling surfaces are obtained via the interpolated moving least squares (IMLS) semiautomated surface fitting method. The spin-forbidden kinetics of the title reaction is calculated using the coupled IMLS surfaces and coherent switches with decay of mixing non-Born-Oppenheimer molecular dynamics. The calculated spin-forbidden association rate coefficient (corresponding to the high pressure limit of the rate coefficient) is 7-35 times larger at 1000-5000 K than the rate coefficient used in many detailed chemical models of combustion. A dynamical analysis of the multistate trajectories is presented. The trajectory calculations reveal direct (nonstatistical) and indirect (statistical) spin-forbidden reaction mechanisms and may be used to test the suitability of transition-state-theory-like statistical methods for spin-forbidden kinetics. Specifically, we consider the appropriateness of the "double passage" approximation, of assuming statistical distributions of seam crossings, and of applications of the unified statistical model for spin-forbidden reactions. PMID:24160519

  8. Molecular spectroscopy beyond the born-oppenheimer approximation: a computational study of the CF(3)O and CF(3)S radicals.

    PubMed

    Marenich, Aleksandr V; Boggs, James E

    2007-11-01

    This paper addresses some advances in the theoretical description of molecular spectroscopy beyond the Born-Oppenheimer adiabatic approximation. A solution of the nuclear dynamics problem complicated by the EE Jahn-Teller effect and spin-orbit coupling is considered for the case of the CF3O and CF3S radicals, all the model parameters being obtained solely from ab initio calculations without any adjustment to experimental numbers. Vibrational and vibronic model parameters were calculated at the equation-of-motion coupled cluster level of theory with basis sets of triple-zeta quality. The spin-orbit coupling in X 2E CF3O and CF3S was parametrized by means of a perturbative solution of the full Breit-Pauli spin-orbit operator. Spin-vibronic eigenvalues and eigenfunctions were computed in a basis set of products of electronic, electron spin, and vibrational functions. Results demonstrate the importance of explicit inclusion of the spin-orbit coupling and at least cubic Jahn-Teller terms in the model Hamiltonian for the high precision evaluation of spin-vibronic energy levels of CF3O and CF3S. The theoretical results support and complement the spectroscopic data observed for these species. PMID:17469808

  9. 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. PMID:27244103

  10. 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

  11. 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

  12. 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

  13. 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.

  14. 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

  15. 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

    2016-08-01

    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

  16. 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 Central

    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. PMID:25144769

  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. PMID:26641672

  18. Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X(2)Π) + D((2)S) Reactions on Three CHD Potential Surfaces.

    PubMed

    Gamallo, Pablo; Akpinar, Sinan; Defazio, Paolo; Petrongolo, Carlo

    2015-11-19

    The quantum dynamics of three CH(X(2)Π) + D((2)S) reactions is studied by means of the coupled-channel time-dependent real-wavepacket (WP) and flux methods at collision energy Ecol ≤ 0.6 eV and on three potential energy surfaces (PESs): the Born-Oppenheimer (BO) ground PES X̃(3)A″ and the excited ones ã(1)A' and b̃(1)A″, coupled by nonadiabatic (NA) Renner-Teller (RT) effects. This three-state model is suitable for obtaining initial-state-resolved observables, is based on a complete analysis of the correlation diagram of the lowest electronic states of the CHD intermediate and of their NA interactions, and neglects the smaller coupling effects due to the asymptotic electronic angular momenta that become important in state-to-state dynamics. WPs are propagated on each PES at total angular momentum values J ≤ 70, with CH in the two lowest vibrational states v0 and in the ground rotational state j0 = 1. Reaction probabilities are obtained for three possible final products (f): (dP) CH decay and C((3)P) + HD(X(1)Σ(+)) formation that occurs on the uncoupled ground PES, (dD) CH decay and C((1)D) + HD(X(1)Σ(+)) formation that depends on the RT-coupled singlet species, and (ex) exchange to CD(X(2)Π) + H((2)S) available adiabatically from the X̃(3)A″ PES and nonadiabatically from ã(1)A' and b̃(1)A″. Observable cross sections σf,v0j0 and rate constants kf,v0j0 in the temperature range T = 100-2000 K are obtained for (dP), (dD), and (ex) channels. Comparing BO with RT probabilities, we show that NA effects are important at high J values for the (ex) channel at v0 = 1. Real time mechanisms on the three PESs show that RT couplings are opened after some time and clearly point out the formation of the product channels. Both cross sections and rate constants present the same sequence, for example σex,11 > σdP,01 ∼ σex,01 > σdP,11 ≫ σdD,11 ≫ σdD,01, and the CH vibrational excitation enhances the total removal CH+D reactivity by a factor of ∼1

  19. Ortho-para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T2) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T2). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The non-BO wave functions are used to calculate expectation values of the inter-particle distances and the triton-triton correlation functions.

  20. Progressive deformation of an evaporite-bearing accretionary complex: SeaMARC I, SeaBeam and piston-core observations from the Mediterranean Ridge

    NASA Astrophysics Data System (ADS)

    Kastens, Kim A.; Breen, Nancy A.; Cita, Maria B.

    1992-12-01

    The Mediterranean Ridge is an arcuate ridge of deformed sediment caught up in the convergent plate margin between the African plate and the Aegean. An intensive campaign of SeaMARC I and SeaBeam surveys followed by piston coring has been conducted along the contact between undeformed turbidites of the Sirte Abyssal Plain and folded and faulted sediments of the Mediterranean Ridge. Along the outer edge of the Ridge, surficial sediments have been deformed into sinusoidal ridges and troughs (wavelengths 0.5 2 km, amplitude 20 150 m), which we interpret as folds. In plan view, the ridge and the trough fabric parallels the NW-SE trending regional contours, suggesting that the folds formed in response to compression orthogonal to the Mediterranean Ridge. The outermost ridge is shedding a debris apron out onto the abyssal plain, implying that uplift and deformation are ongoing. We show that the geometry of the outermost folds can be produced by elastic bending of a packet of 5 10 relatively strong layers, each 10 20 m thick, interbedded between weaker layers; we equate the strong layers with gypsum beds in the Messinian upper evaporites. Folding the seafloor from a flat layer into the observed ridge and trough topography would shorten the layer by less than 2%. Two percent shortening (equals two percent thickening) is insufficient to create the observed relief of the Mediterranean Ridge even if the entire sediment column down to basement were involved; we infer that additional shortening/thickening is accommodated by thrust faulting above a decollement at the top of the Messinian salt layer. At distances > 15 km from the deformation front and more than 500 m from the abyssal plain, sharp-edged, fine-grained side-scan lineations with very little vertical relief cut across the kilometer-scale ridge and trough topography. These fine-grained lineations fall in two groups trending N/S to NNE/SSW and ~ENE. We interpret these lineaments as traces of conjugate strike-slip faults

  1. Structural evolution of the East Pacific Rise axis from 13°10'N to 10°35'N: interpretations from SeaMARC I data

    NASA Astrophysics Data System (ADS)

    Crane, Kathleen

    1987-05-01

    In 1983 the SeaMARC I and the Sea Beam systems imaged the East Pacific Rise (EPR) and the Clipperton Transform Fault from 13°10'N to 9°50'N revealing both magmatic and tectonic segmentation along the rise axis. Tectonic segments are defined by an undulating axial zone of extension which widens and narrows at an average wavelength of 45 km. In addition, axial fissure-fault-density and -length curves reveal wavelengths of 30 and 56 km. The narrowest axial zones, < 0.5 km in width, correspond to regions of hydrothermal activity and are located atop regional morphologic highs quasi-harmonically spaced at 155 km. These highs define the major magma centers on the rise axis about which seamounts cluster. Superimposed on the intermediate-wavelength highs are smaller highs (from 10 to 50 km in length) which are truncated by overlapping spreading centers (OSC's) at their distal edges. The rise axis widens near OSC's while it narrows and disappears near the Clipperton Transform Fault suggesting that transforms and OSC's have different origins. Imagery on and adjacent to a few OSC's reveals that in some cases OSC's migrate along the axis forming relict off-axial structural traces at oblique angles (285°-330°) to the axis. Off-axial fault density and length curves have wavelengths similar to the axial curves. However, fault densities to the west of the axis are somewhat antisymmetric to fissure-fault densities on the axis. In contrast, faults to the east of the axis nearly mimic fissure-fault density and length curves on the axis suggesting that the fracture pattern is controlled by the state of deviatoric stress in the adjacent Cocos Plate to the east. The data suggest that large deep-seated magma diapirs may dominate the magmatic segmentation of the EPR generating dynamically supported 155 km wavelength highs. Smaller, shallower magma cupulas may rise as fingers to the seafloor above the large diapirs. Where the magma erupts may be a factor of the thin skin tectonic

  2. 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.

  3. 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. PMID:25443842

  4. 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...

  5. 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…

  6. 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

  7. 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. PMID:26409958

  8. 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…

  9. An ab initio molecular orbital study of the argon hydride molecule-ions, ArH + and ArD +, at the MP4(SDQ)/6-311++G(3df,3dp) level. II. The changes in bonding MOs during the Born-Oppenheimer stepwise scan of the internuclear potential energy of the X 1Σ+ ground state of the 40Ar1H+ molecule-ion

    NASA Astrophysics Data System (ADS)

    Schutte, C. J. H.

    2001-12-01

    An analysis of the shapes of the MOs obtained during a Born-Oppenheimer scan of the PE of ArH + by MP4/6-311++G(3df,3dp) MO calculations, allows the successive disengagement of bonding orbitals to be determined. This clearly shows how the different MOs influence the vibrational-rotational properties of ArH + and underlines the importance of the concept of orbital following for molecular spectroscopy and the understanding of chemical bonds in molecules. From this follows an explanation why the first excited state of ArH + and the ground state of ArH are unstable.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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)

  16. 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…

  17. Born–Oppenheimer Approximation for an Atom in Constant Magnetic Fields

    NASA Astrophysics Data System (ADS)

    Ashida, Sohei

    2016-08-01

    We obtain a reduction scheme for the study of the quantum evolution of an atom in constant magnetic fields using the method developed by Martinez, Nenciu and Sordoni based on the construction of almost invariant subspace. In Martinez-Sordoni \\cite{MaSo2} such a case is also studied but their reduced Hamiltonian includes the vector potential terms. In this paper, using the center of mass coordinates and constructing the almost invariant subspace different from theirs, we obtain the reduced Hamiltonian which does not include the vector potential terms. Using the reduced evolution we also obtain the asymptotic expantion of the evolution for a specific localized initial data, which verifies the straight motion of an atom in constatnt magnetic fields.

  18. VizieR Online Data Catalog: EINSTEIN extended source survey (EXSS) (Oppenheimer+ 1997)

    NASA Astrophysics Data System (ADS)

    Oppenheimer, B. R.; Helfand, D. J.; Gaidos, E. J.

    1997-08-01

    This catalog contains sources from data collected by the IPC on board the EINSTEIN Observatory. This survey is designed to find extended sources and diffuse emission rather than point sources. In addition, the source detection algorithm is substantially improved over that used by EMSS. Sources were searched using circular apertures up to 6.1arcmin. The catalog contains 1326 extended source candidates at high galactic latitude (|b| > 20{deg}). (1 data file).

  19. 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)

  20. 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.

  1. 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.

  2. 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. PMID:27389206

  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. 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. PMID:25529134

  6. 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) regulation;…

  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. 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…

  10. 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…

  11. Morphology of the Ebro fan valleys from SeaMARC and sea beam profiles

    USGS Publications Warehouse

    Alonso, B.; Kastens, K.A.; Maldonado, A.; Malinverno, A.; Nelson, C.H.; O'Connell, S.; Palanques, A.; Ryan, William B. F.

    1985-01-01

    The northern continental slope off the Ebro Delta has a badland topography indicating major slope erosion and mass movement of material that deposits sediment into a ponded lobe. The southern slope has a low degree of mass movement activity and slope valleys feed channel levee-complexes on a steep continental rise. The last active fan valley is V-shaped with little meandering and its thalweg merges downstream with the Valencia Valley. The older and larger inactive channel-levee complex is smoother, U-shaped, and meanders more than the active fan valley. ?? 1985 Springer-Verlag New York Inc.

  12. Very accurate variational non-relativistic non-Born-Oppenheimer atomic & molecular spectra predictions employing explicitly correlated Gaussian basis functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper

    2015-03-01

    Due to the fast increasing capabilities of modern computers it now becomes feasible to calculate spectra of small atom and molecules with accuracy which matches the accuracy of high-resolution measurements. The algorithms for the calculations are directly derived from the first principles of quantum mechanics. The Hamiltonian operator used in the approach is called the internal Hamiltonian and is obtained by rigorously separating out the center-of-mass motion from the laboratory-frame Hamiltonian. Algorithms for determining the isotopic energy shifts of L=0 and M=0 states of atoms were implemented and tested in the calculations of the ground 4S state of the nitrogen atom. Bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N=1) was derived and implemented and was tested in the calculations of the N=1, v=0, . . . , 22 states of the HD+ ion and in the calculations of the ortho-para spin isomerization of the hydrogen molecule in its all bound vibrational states. This has lead to the development of a new studying of muonic molecules (dp μ, tp μ and td μ). The algorithms for calculating rovibrational states of small molecules is currently being extended to H3+using sin and cos ECGs. National Science Foundation.

  13. 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).

  14. Tolman-Oppenheimer-Volkoff equations and their implications for the structures of relativistic stars in f(T) gravity

    NASA Astrophysics Data System (ADS)

    Kpadonou, A. V.; Houndjo, M. J. S.; Rodrigues, M. E.

    2016-07-01

    We investigate in this paper the structures of neutron and quark stars in f(T) theory of gravity where T denotes the torsion scalar. Attention is attached to the TOV type equations of this theory and numerical integrations of these equations are performed with suitable EoS. We search for the deviation of the mass-radius diagrams for power-law and exponential type correction from the TT gravity. Our results show that for some values of the input parameters appearing in the considered models, f(T) theory promotes more the structures of the relativistic stars, in consistency with the observational data.

  15. [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. PMID:15030051

  16. Characteristics of a sandy depositional lobe on the outerMississippi Fan from Sea MARC 1A sidescan sonar images

    USGS Publications Warehouse

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

    1992-01-01

    Shows 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. The dendritic distributary pattern and the high order of splaying of the channels, only one of which appears to have been active at a time, suggest that coarse- grained deposits on this fan are laterally discontinuous. -from Authors

  17. 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.

  18. The dipole moment of 7LiH and 7LiD in the excited A 1Σ + state: A test of the born-oppenheimer approximation

    NASA Astrophysics Data System (ADS)

    Brieger, M.; Renn, A.; Sodeik, A.; Hese, A.

    1983-02-01

    Continuing our Stark quantum beat experiments on 7LiH at electric field strengths of 100 kV/cm and above, we were le to observe quantum beat signals for the vibrational level v' = 5 of the A 1v+ state. The evaluation of these signals yields a field reduced splitting Δ W/ E2 = 1.157(70) kHz/(kV/cm) 2 which would correspond to an "effective" value of 1μ eff( v' = 5)1 = 0.051 (5) D for the dipole moment, if the ordinarily used formula were applicable. A serious check of all available data, however, shows that neighbouring vibrational levels of the A 1v+ state and also the sum over the levels of the electronic ground state X 1Σ +, though counteracting, have the main effect on the residual splitting thus preventing a straightforward evaluation for the dipole moment. Taking account of these polarizability effects and including the possibility for a slight shift of the theoretical dipole moment function a value of 1μ( v' = 5)1 = 0.089(14) D is the most probable one. In the case of 7LiD according to the usual formula an "effective" value of 1μ eff( v' = 6)1 = 0.425(20) D was deduced from a beat signal obtained at an electric field strength of 24 kV/cm. Here the influence of neighbouring vibrational levels and electronic states is only of minor importance leading to a corrected value of 1μ( v' = 6)1 = 0.43(2) D for the dipole moment. This value differs by 13% from the theoretical one calculated on the basis of the dipole moment function of 7LiH and the adiabatically corrected potential energy curve of 7LiD, thus indicating non-adiabatic effects.

  19. Electronic quantum effects mapped onto non-Born-Oppenheimer nuclear paths: Nonclassical surmounting over potential barriers and trapping above the transition states due to nonadiabatic path-branching

    SciTech Connect

    Yamamoto, Kentaro Takatsuka, Kazuo

    2014-03-28

    We develop the path-branching representation for nonadiabatic electron wavepacket dynamics [T. Yonehara and K. Takatsuka, J. Chem. Phys. 132, 244102 (2010)] so as to treat dynamics in an energy range comparable to the barrier height of adiabatic potential energy curves. With this representation two characteristic chemical reaction dynamics are studied, in which an incident nuclear wavepacket encounters a potential barrier, on top of which lies another nonadiabatically coupled adiabatic potential curve: (1) Dynamics of initial paths coming into the nonadiabatic interaction region with energy lower than the barrier height. They branch into two pieces (and repeat branching subsequently), the upper counterparts of which can penetrate into a classically inaccessible high energy region and eventually branch back to the product region on the ground state curve. This is so to say surmounting the potential barrier via nonadiabatically coupled excited state, and phenomenologically looks like the so-called deep tunneling. (2) Dynamics of classical paths whose initial energies are a little higher than the barrier but may be lower than the bottom of the excited state. They can undergo branching and some of those components are trapped on top of the potential barrier, being followed by the population decay down to the lower state flowing both to product and reactant sites. Such expectations arising from the path-branching representation are numerically confirmed with full quantum mechanical wavepacket dynamics. This phenomenon may be experimentally observed as time-delayed pulses of wavepacket trains.

  20. Electronic quantum effects mapped onto non-Born-Oppenheimer nuclear paths: nonclassical surmounting over potential barriers and trapping above the transition states due to nonadiabatic path-branching.

    PubMed

    Yamamoto, Kentaro; Takatsuka, Kazuo

    2014-03-28

    We develop the path-branching representation for nonadiabatic electron wavepacket dynamics [T. Yonehara and K. Takatsuka, J. Chem. Phys. 132, 244102 (2010)] so as to treat dynamics in an energy range comparable to the barrier height of adiabatic potential energy curves. With this representation two characteristic chemical reaction dynamics are studied, in which an incident nuclear wavepacket encounters a potential barrier, on top of which lies another nonadiabatically coupled adiabatic potential curve: (1) Dynamics of initial paths coming into the nonadiabatic interaction region with energy lower than the barrier height. They branch into two pieces (and repeat branching subsequently), the upper counterparts of which can penetrate into a classically inaccessible high energy region and eventually branch back to the product region on the ground state curve. This is so to say surmounting the potential barrier via nonadiabatically coupled excited state, and phenomenologically looks like the so-called deep tunneling. (2) Dynamics of classical paths whose initial energies are a little higher than the barrier but may be lower than the bottom of the excited state. They can undergo branching and some of those components are trapped on top of the potential barrier, being followed by the population decay down to the lower state flowing both to product and reactant sites. Such expectations arising from the path-branching representation are numerically confirmed with full quantum mechanical wavepacket dynamics. This phenomenon may be experimentally observed as time-delayed pulses of wavepacket trains. PMID:24697428

  1. 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.

  2. Calpastatin and µ-calpain differ in their control of genotype specific residual variance of beef tenderness in Angus and MARC III steers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Genotype variant effects of calpastatin (CAST) and µ-calpain (CAPN1) on mean beef tenderness have been widely characterized. We have tested whether these genetic variants also control residual (non-genetic) variation, and subsequently total phenotypic variation, of tenderness. Observation of rare ...

  3. Metal Nanoparticles as Optical Nano-Sensors

    NASA Astrophysics Data System (ADS)

    Feldmann, Jochen

    2003-03-01

    When molecules approach metal nanoparticles their fluorescent properties are drastically changed [1]. In addition, the optical scattering spectra of individual nanoparticles [2] are shifted in energy. Potential biophotonic applications for resonant energy transfer (RET) studies and for molecular recognition are discussed. [1] E. Dulkeith, A.C. Morteani, T. Niedereichholz, T.A. Klar, J. Feldmann, S. Levi, F.C. van Veggel, D.N. Reinhoudt, and M. Moeller, Phys. Rev. Lett. 89, 203002 (2002). [2] C. Soennichsen, T. Franzl, T. Wilk, G. von Plessen, J. Feldmann, O. Wilson, and P. Mulvaney, Phys. Rev. Lett. 88, 077402 (2002).

  4. ISS Update: Russian Spacesuits and Spacewalks

    NASA Video Gallery

    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. Clues to How Popular Heartburn Drug Might Harm Arteries

    MedlinePlus

    ... Dr. P.K. Shah, director of the Oppenheimer Atherosclerosis Research Center at Cedars-Sinai Medical Center in ... Texas; P.K. Shah, M.D., director, Oppenheimer Atherosclerosis Research Center, Cedars-Sinai Medical Center, Los Angeles; ...

  6. 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.

  7. 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.

  8. 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.…

  9. Critical Thinking and Reflection for Mental Health Nursing Students Roberts Marc Critical Thinking and Reflection for Mental Health Nursing Students 160pp £16.99 SAGE Learning Matters 9781473913127 1473913128 [Formula: see text].

    PubMed

    2016-03-16

    This essential guide starts by focusing on the skills required to apply critical thinking to personal reflection and practice. Focus then moves to the underlying principles of practice and evidence-based nursing care. Finally, there are helpful chapters on how to improve reflective and critical writing skills to meet academic standards. PMID:26982854

  10. [Dichotic hearing test in 750 German school-children (author's transl)].

    PubMed

    Chüden, H G; Göpfert, M

    1975-09-01

    Dichotic tests, according to Feldmann 1965, were carried out within a main highschool of Munich (W.-Germany). Over 750 school-children ranging from 6-17 years in age were tested in pure tone audiometry and dichotic Feldmann test. The result showed a poor reproduction of words in the dichotic test in age groups under 10 years. The conclusion seems to be that the single words of this dichotic test are 1. too difficult, 2. without real meaning, 3. hard to grasp or 4. without worthy motivation in these children. A new test for children is required to cope with the difficulties of speech assessment in young school-children. PMID:129651