WorldWideScience

Sample records for range interatomic interactions

  1. Interatomic Coulombic Decay Effects in Theoretical DNA Recombination Systems Involving Protein Interaction Sites

    Science.gov (United States)

    Vargas, E. L.; Rivas, D. A.; Duot, A. C.; Hovey, R. T.; Andrianarijaona, V. M.

    2015-03-01

    DNA replication is the basis for all biological reproduction. A strand of DNA will ``unzip'' and bind with a complimentary strand, creating two identical strands. In this study, we are considering how this process is affected by Interatomic Coulombic Decay (ICD), specifically how ICD affects the individual coding proteins' ability to hold together. ICD mainly deals with how the electron returns to its original state after excitation and how this affects its immediate atomic environment, sometimes affecting the connectivity between interaction sites on proteins involved in the DNA coding process. Biological heredity is fundamentally controlled by DNA and its replication therefore it affects every living thing. The small nature of the proteins (within the range of nanometers) makes it a good candidate for research of this scale. Understanding how ICD affects DNA molecules can give us invaluable insight into the human genetic code and the processes behind cell mutations that can lead to cancer. Authors wish to give special thanks to Pacific Union College Student Senate in Angwin, California, for their financial support.

  2. Interatomic interaction of additive elements and their influence on the processes in the double metal solutions

    Directory of Open Access Journals (Sweden)

    Марина Анатоліівна Рябікіна

    2016-07-01

    Full Text Available Modern industry uses a lot of elements as additives to improve the service characteristics of metal products that are to be used for various purposes. These elements can be divided into two groups: the first group includes the elements interacting with iron and improving its characteristics (alloying elements, and the second group includes the elements, that modify the characteristics of the structure and properties in an undesirable direction. These are trace elements: S, P, O, As, and others in steel. The negative impact of these elements shows itself as banding, the formation of non-metallic inclusions, flakes, grain boundary segregations et al. The influence of the elements of the both groups on the properties of steel depends on the nature and level of interatomic interaction in the alloy. Computational and analytical study of the major impurity elements in steel impact on the interatomic bond strength and the probability of forming complexes, clusters, and chemical compounds with the basic alloying elements in the steel has been carried out in the work. The theoretical parameter which defines the strength of the ion-covalent bond of two atoms: non-metallic – metallic is the electronegativity of elements. The electronegativity difference of the metal and non-metallic elements increasing, the ionic bonding and thermodynamic stability of these compounds  increase. On the other hand, concentration of valent electrons is a universal characteristic of an atomic element which determines many of its properties, and especially the energy of interatomic interaction. Energy calculations of pairwise interatomic impurity elements: H, C, N, S, P, As interaction with Fe and major alloying elements in steel: Mn, Cr, Si, V, Al, Ti, W, Cu, Mo, Nb were made. It has been stated that all the impurity elements except phosphorus, hydrogen and arsenic have sufficient high adhesion with the majority of the metal elements in the modern steels. Phosphorus does

  3. Quantum dynamics of a BEC interacting with a single-mode quantized field in the presence of interatom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Ghasemian, E. [Atomic and Molecular Group, Faculty of Physics, Yazd University, Yazd (Iran, Islamic Republic of); Tavassoly, M.K., E-mail: mktavassoly@yazd.ac.ir [Atomic and Molecular Group, Faculty of Physics, Yazd University, Yazd (Iran, Islamic Republic of); Photonics Research Group, Engineering Research Center, Yazd University, Yazd (Iran, Islamic Republic of); The Laboratory of Quantum Information Processing, Yazd University, Yazd (Iran, Islamic Republic of)

    2016-09-23

    In this paper, we consider a model in which N two-level atoms in a Bose–Einstein condensate (BEC) interact with a single-mode quantized laser field. Our goal is to investigate the quantum dynamics of atoms in the BEC in the presence of interatom interactions. To achieve the purpose, at first, using the collective angular momentum operators, we try to reduce the dynamical Hamiltonian of the system to a well-known Jaynes–Cummings like model (JCM). We also use the Dicke model to construct the state of atomic subsystem, by which the analytical solution of the system may be obtained. Then, we analyze the atomic population inversion, the degree of entanglement between the “atoms in BEC” and the “field” as well as the Mandel parameter. Numerical results show that, the atomic population inversion, atom-field entanglement and quantum statistics of photons are very sensitive to the evolved parameters in the model (and so can be well-adjusted), such as the number of atoms in BEC, the intensity of initial field, the interatom coupling constant and detuning. To investigate the entanglement properties, we pay attention to the entropy and linear entropy. It is shown that, oscillations in the two entropy criteria may be seen, with some maxima of entanglement at some moments of time. Finally, looking for the quantum statistics, we evaluate the Mandel parameter, by which we demonstrate the sub-Poissonian statistics and so the nonclassical characteristics of the field state of system. Collapse-revival phenomenon, which is a distinguishable nonclassical characteristic of the system, can be apparently observed in the atomic population inversion and the Mandel parameter. - Highlights: • N two-level atoms in a BEC interacting with a laser field in the presence of interatom interactions is considered. • The atomic population inversion, degree of entanglement between the “atoms in BEC” and the “field” and the Mandel parameter are investigated. • Collapse

  4. Excited atoms in cavities of liquid He I: long-range interatomic repulsion and broadening of atomic lines

    Science.gov (United States)

    Atrazhev, Vladimir M.; Eloranta, Jussi; Bonifaci, Nelly; van Nguyen, Hai; Aitken, Frederic; von Haeften, Klaus; Vermeulen, G.

    2013-02-01

    A theoretical analysis of the line broadening of localized atomic transitions in liquid helium is presented. It is shown that accurate information can be derived on the long-range part of the He*-He interaction as well as on the local structure near the He* emitters. The analysis confirms that in corona discharges in liquid helium the emitting He* atoms reside in cavities and that for known He*-He interaction the size of the cavities can be deduced from the line profile. The He*-He interaction was calculated using the full configuration interaction (CI) method as implemented in the Molpro package. The widths of atomic lines due to fluorescent transitions between different excited states of helium atoms were calculated as a function of external pressure in the range from 0.1 and 3.5 MPa using the static approximation method, and the input from the results of the CI calculation and cavity diameters calculated using the bubble model. The calculated widths showed excellent agreement with experimental data of liquid helium excited by corona discharges. A second, analytical analysis using a power function to represent the He*-He interaction showed qualitative agreement with the experimental data. Contribution to the Topical Issue "13th International Symposium on High Pressure Low Temperature Plasma Chemistry (Hakone XIII)", Edited by Nicolas Gherardi, Henryca Danuta Stryczewska and Yvan Ségui.

  5. Interatomic inelastic current

    DEFF Research Database (Denmark)

    Hansen, Tim; Solomon, Gemma C.; Hansen, Thorsten

    2017-01-01

    In order to identify the location of an inelastic event and to distinguish between situations that are before or after this event, we derive equations for the interatomic inelastic transmission as a perturbation series in the electron-phonon interaction. This series contains both even and odd...... to second order and the 1st order correction represents the lowest order term of this new family of terms. We apply this to three model systems and are able to distinguish between situations before and after the inelastic event as steps in the 2nd order transmission. We also see that when the transmission...... is evaluated between atoms that are coupled by the electron-phonon interaction, the 1st and 2nd order terms must be added together to form a meaningful transmission. Within the limited scope of the models considered here, the 1st order term appears to be the signature of the inelastic event....

  6. Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface.

    Science.gov (United States)

    Choudhary, Kamal; Congo, Faical Yannick P; Liang, Tao; Becker, Chandler; Hennig, Richard G; Tavazza, Francesca

    2017-01-31

    Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of materials properties using such potentials and, especially, an easy-to-use user-interface for their comparison is still lacking. To address this deficiency, we computed energetics and elastic properties of variety of materials such as metals and ceramics using a wide range of empirical potentials and compared them to density functional theory (DFT) as well as to experimental data, where available. The database currently consists of 3248 entries including energetics and elastic property calculations, and it is still increasing. We also include computational tools for convex-hull plots for DFT and FF calculations. The data covers 1471 materials and 116 force-fields. In addition, both the complete database and the software coding used in the process have been released for public use online (presently at http://www.ctcms.nist.gov/∼knc6/periodic.html) in a user-friendly way designed to enable further material design and discovery.

  7. Interaction of carbon with vacancy and self-interstitial atom clusters in {alpha}-iron studied using metallic-covalent interatomic potential

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry, E-mail: dterenty@sckcen.b [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Anento, Napoleon; Serra, Anna [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Jansson, Ville [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Department of Physics, University of Helsinki, P.O. Box 43, FI-00014, Helsinki 00014 (Finland); Khater, Hassan [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Bonny, Giovanni [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium)

    2011-01-31

    The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon-vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called 'metallic-covalent bonding' interatomic model for the Fe-C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy-carbon clusters; (ii) the interaction of octahedral carbon with 1/2<1 1 1> loops; (iii) possibility of the dynamic drag of carbon by 1/2<1 1 1> loops and (iv) the interaction of 1/2<1 1 1> loops with the most stable vacancy-carbon clusters expected to occur under irradiation. Finally, we have shown that carbon-vacancy complexes act as strong traps for 1/2<1 1 1> loops.

  8. Phonon optimized interatomic potential for aluminum

    Science.gov (United States)

    Muraleedharan, Murali Gopal; Rohskopf, Andrew; Yang, Vigor; Henry, Asegun

    2017-12-01

    We address the problem of generating a phonon optimized interatomic potential (POP) for aluminum. The POP methodology, which has already been shown to work for semiconductors such as silicon and germanium, uses an evolutionary strategy based on a genetic algorithm (GA) to optimize the free parameters in an empirical interatomic potential (EIP). For aluminum, we used the Vashishta functional form. The training data set was generated ab initio, consisting of forces, energy vs. volume, stresses, and harmonic and cubic force constants obtained from density functional theory (DFT) calculations. Existing potentials for aluminum, such as the embedded atom method (EAM) and charge-optimized many-body (COMB3) potential, show larger errors when the EIP forces are compared with those predicted by DFT, and thus they are not particularly well suited for reproducing phonon properties. Using a comprehensive Vashishta functional form, which involves short and long-ranged interactions, as well as three-body terms, we were able to better capture interactions that reproduce phonon properties accurately. Furthermore, the Vashishta potential is flexible enough to be extended to Al2O3 and the interface between Al-Al2O3, which is technologically important for combustion of solid Al nano powders. The POP developed here is tested for accuracy by comparing phonon thermal conductivity accumulation plots, density of states, and dispersion relations with DFT results. It is shown to perform well in molecular dynamics (MD) simulations as well, where the phonon thermal conductivity is calculated via the Green-Kubo relation. The results are within 10% of the values obtained by solving the Boltzmann transport equation (BTE), employing Fermi's Golden Rule to predict the phonon-phonon relaxation times.

  9. Phonon optimized interatomic potential for aluminum

    Directory of Open Access Journals (Sweden)

    Murali Gopal Muraleedharan

    2017-12-01

    Full Text Available We address the problem of generating a phonon optimized interatomic potential (POP for aluminum. The POP methodology, which has already been shown to work for semiconductors such as silicon and germanium, uses an evolutionary strategy based on a genetic algorithm (GA to optimize the free parameters in an empirical interatomic potential (EIP. For aluminum, we used the Vashishta functional form. The training data set was generated ab initio, consisting of forces, energy vs. volume, stresses, and harmonic and cubic force constants obtained from density functional theory (DFT calculations. Existing potentials for aluminum, such as the embedded atom method (EAM and charge-optimized many-body (COMB3 potential, show larger errors when the EIP forces are compared with those predicted by DFT, and thus they are not particularly well suited for reproducing phonon properties. Using a comprehensive Vashishta functional form, which involves short and long-ranged interactions, as well as three-body terms, we were able to better capture interactions that reproduce phonon properties accurately. Furthermore, the Vashishta potential is flexible enough to be extended to Al2O3 and the interface between Al-Al2O3, which is technologically important for combustion of solid Al nano powders. The POP developed here is tested for accuracy by comparing phonon thermal conductivity accumulation plots, density of states, and dispersion relations with DFT results. It is shown to perform well in molecular dynamics (MD simulations as well, where the phonon thermal conductivity is calculated via the Green-Kubo relation. The results are within 10% of the values obtained by solving the Boltzmann transport equation (BTE, employing Fermi’s Golden Rule to predict the phonon-phonon relaxation times.

  10. Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.

    Science.gov (United States)

    de Lange, Jurgens Hendrik; Cukrowski, Ignacy

    2017-05-15

    A novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical fragments. The Fragment, Atom, Localized, Delocalized, and Interatomic (FALDI) charge density decomposition scheme is introduced, which is applicable to static electron densities (FALDI-ED), conformational deformation densities (FALDI-DD) as well as orthodox fragment-based deformation densities. The formation of an intramolecular NH⋅⋅⋅N interaction in protonated ethylene diamine is used as a case study where the FALDI-based conformational deformation densities (with atomic or fragment resolution) are compared with an orthodox EDA-based approach. Atomic and fragment deformation densities revealed in real-space details that (i) pointed at the origin of density changes associated with the intramolecular H-bond formation and (ii) fully support the IUPAC H-bond representation. The FALDI scheme is equally applicable to intra- and intermolecular interactions. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  11. Interactions between edge lattice dislocations and Σ11 symmetrical tilt grain boundary: comparisons among several FCC metals and interatomic potentials

    Science.gov (United States)

    Yu, Wenshan; Wang, Zhiqiang

    2014-07-01

    Interactions between edge dislocations and a ? symmetrical tilt grain boundary (GB) in face-centred cubic metals of Ni and Al are studied via a quasicontinuum method (QCM). A variety of embedding atom method potentials are used, and the results are compared to previous studies of Cu [W.S. Yu, Z.Q. Wang, Acta Mater., 60 (2012) 5010]. Different potentials do not significantly affect the edge dislocation-GB interactions in these metals. Edge dislocations can easily transmit across grain boundaries in Ni and Cu, even for a single incoming dislocation. However, slip-transmission in Al occurs only after the GB absorbs many incoming dislocations. Stable nucleation of grain boundary dislocations (GBD) in Cu and Ni plays an important role in the slip-transmissions. The slip transmission in Al is found to be difficult due to the metastable nucleation of GBD. The incoming leading and trailing partials in Al are absorbed together by the GB because of the larger values of ? (?, ? and ? are the shear modulus, magnitude of Burgers vector of a partial dislocation and the stable stacking fault (SF) energy, respectively). The parameter ? (? as the unstable SF energy) [Z.H. Jin et al., Acta. Mater. 56 (2008) 1126] incorporates ? and ?, and can be used to measure the slip transmission ability of an edge dislocation in these metals. It is also shown that certain loading conditions can help enhance the nucleation of GBDs and GBD dipoles in Al, such that the incoming, leading and trailing partial dislocations can be absorbed separately.

  12. THE ANALYSIS OF PHASE COMPOSITION OF BINARY ALLOYS MOLYBDENUM AND TUNGSTEN ON THE BASIS OF INTERATOMIC INTERACTION COMPONENTS

    Directory of Open Access Journals (Sweden)

    T. E. Dorohan

    2010-03-01

    Full Text Available The article is devoted to the problem of phase composition formation in molybdenum and tungsten electrodeposited alloys as well as to the comparison of data concerning the structure of alloys obtained by means of electrocrystallization and through high-rate quenching of melt. The work develops the trend of predicting the structure and properties of alloys as a result of analysis of general regularities of non-equilibrium crystallizations. The new technique for estimation of conditions and intermolecular interaction of components in electrodeposited iron’s group metals alloys with tungsten and molybdenum is offered. The electrodeposited alloys Мо, W have similar laws as from the point of view of electrochemical kinetics of their allocation as phase structure. It opens opportunities to obtaining alloys with the beforehand given structure and properties and has importance for the solving a problem of creating new materials.

  13. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Bereau, Tristan, E-mail: bereau@mpip-mainz.mpg.de [Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, University of Basel, 4056 Basel (Switzerland); Lilienfeld, O. Anatole von [Department of Chemistry, Institute of Physical Chemistry, University of Basel, 4056 Basel, Switzerland and Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  14. Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Sand, A.E., E-mail: andrea.meinander@helsinki.fi [Department of Physics, P.O. Box 43, FI-00014, University of Helsinki (Finland); Dequeker, J.; Becquart, C.S. [Unité Matériaux et Transformations, UMET, UMR 8207, Université de Lille 1, F-59655, Villeneuve d’Ascq (France); Domain, C. [EDF-R& D, Département MMC, Les renardières, F-77818, Moret sur Loing (France); Nordlund, K. [Department of Physics, P.O. Box 43, FI-00014, University of Helsinki (Finland)

    2016-03-15

    The reliability of atomistic simulations of primary radiation damage hinges on the quality of the interatomic potential. However, irradiation induced collision cascades involve strongly non-equilibrium processes, and thus depend on properties of potentials not usually included in the potential fitting. Here, we compare the predictions of five interatomic potentials for tungsten in cascade simulations with primary knock-on energies ranging from threshold energies for defect production, up to 200 keV. The highest energies represent the energetic recoils induced by the 14 MeV fusion neutron irradiation. We further compare properties related to dynamic collisions predicted by the different potentials to DFT calculations, to assess the accuracy of these predictions. We also present two hardened versions of a recent EAM-type potential, and demonstrate explicitly the importance of carefully adjusting the range of the potential at interaction distances smaller than those included in the fitting of potentials to equilibrium properties.

  15. Long-range interaction of anisotropic systems

    KAUST Repository

    Zhang, Junyi

    2015-02-01

    The first-order electrostatic interaction energy between two far-apart anisotropic atoms depends not only on the distance between them but also on their relative orientation, according to Rayleigh-Schrödinger perturbation theory. Using the first-order interaction energy and the continuum model, we study the long-range interaction between a pair of parallel pristine graphene sheets at zero temperature. The asymptotic form of the obtained potential density, &epsi:(D) &prop: ?D ?3 ?O(D?4), is consistent with the random phase approximation and Lifshitz theory. Accordingly, neglectance of the anisotropy, especially the nonzero first-order interaction energy, is the reason why the widely used Lennard-Jones potential approach and dispersion corrections in density functional theory give a wrong asymptotic form ε(D) &prop: ?D?4. © EPLA, 2015.

  16. Improvement of the repulsive part of the classical interatomic potential for SiC

    CERN Document Server

    Belko, V; Chagarov, E

    2003-01-01

    In order to enable a better description of ballistic and athermal processes occurring in the initial stage of ion-beam-induced defect formation, the repulsive part of the interatomic potentials of Gao and Tersoff is improved. The first modification concerns the two-body part of the potentials. At small interatomic distances it is replaced by the well-tested potential of Ziegler, Biersack and Littmark (ZBL). For repulsive interactions between zero and some 10 electron volt, an exponential spline function is employed to connect the ZBL potential with the two-body part of the Tersoff and the Gao potential. The modified two-body potentials and their first derivatives are continuous and monotonic over the whole range of repulsive interaction. They are in good agreement with data obtained by density-functional-theory calculations. Furthermore, the three-body part of the Tersoff and the Gao potential is modified in order to avoid the strong dependence of repulsive interactions between two atoms on the bond-order par...

  17. Long-range interactions of hydrogen atoms in excited states. III. n S -1 S interactions for n ≥3

    Science.gov (United States)

    Adhikari, C. M.; Debierre, V.; Jentschura, U. D.

    2017-09-01

    The long-range interaction of excited neutral atoms has a number of interesting and surprising properties such as the prevalence of long-range oscillatory tails and the emergence of numerically large van der Waals C6 coefficients. Furthermore, the energetically quasidegenerate n P states require special attention and lead to mathematical subtleties. Here we analyze the interaction of excited hydrogen atoms in n S states (3 ≤n ≤12 ) with ground-state hydrogen atoms and find that the C6 coefficients roughly grow with the fourth power of the principal quantum number and can reach values in excess of 240 000 (in atomic units) for states with n =12 . The nonretarded van der Waals result is relevant to the distance range R ≪a0/α , where a0 is the Bohr radius and α is the fine-structure constant. The Casimir-Polder range encompasses the interatomic distance range a0/α ≪R ≪ℏ c /L , where L is the Lamb shift energy. In this range, the contribution of quasidegenerate excited n P states remains nonretarded and competes with the 1 /R2 and 1 /R4 tails of the pole terms, which are generated by lower-lying m P states with 2 ≤m ≤n -1 , due to virtual resonant emission. The dominant pole terms are also analyzed in the Lamb shift range R ≫ℏ c /L . The familiar 1 /R7 asymptotics from the usual Casimir-Polder theory is found to be completely irrelevant for the analysis of excited-state interactions. The calculations are carried out to high precision using computer algebra in order to handle a large number of terms in intermediate steps of the calculation for highly excited states.

  18. Effect of Finite-Range Interactions on Rapidly Rotating Ultracold Bosonic Atoms

    Science.gov (United States)

    Hamamoto, Nobukuni

    2017-12-01

    We investigate the effects of the finite-range interactions of six rotating ultracold bosonic atoms using a Gaussian-type interatomic interaction model. The model is analyzed numerically by exact diagonalization within the Lowest Landau Level (LLL) approximation and semiclassical approximation. The result of exact diagonalization shows that the ground-state angular momentum changes discretely with increasing angular velocity. For the short-range limit, the ground-state angular momentum and wavefunctions agree with those of the delta interaction evaluated by Bertsch and Papenbrock [https://doi.org/10.1103/PhysRevA.63.023616" xlink:type="simple">Phys. Rev. A 63, 023616 (2001)]. Different from the delta interaction, the ground-state angular momenta higher than 30, i.e., N(N - 1), are observed at a high angular frequency as a result of the finite-range two-body interactions. For the intermediate-range interaction, the sequence of ground-state angular momenta increases in steps of five, which was not found in previous works on the Gaussian interaction. For the long-range limit of Gaussian interaction, we find that the ground-state angular momenta increase in steps of six. These steps of the ground-state angular momentum according to the width of the Gaussian interactions are explained by semiclassical and classical analysis based on the rovibrating molecule picture. The increments of the ground-state angular momentum of five and six are explained by the semiclassical quantization condition of the rotational and vibrational modes of fivefold and sixfold molecules, respectively. Our analysis based on the classical model also confirms that the fivefold molecule picture is more stable than the sixfold molecule picture in the intermediate range of the Gaussian interaction. These results suggest that the Gaussian interaction model can be used to emulate and characterize interactions by their width as the model can reproduce various rotational states including the ground

  19. Interatomic Coulombic decay in helium nanodroplets

    DEFF Research Database (Denmark)

    Shcherbinin, Mykola; Laforge, Aaron; Sharma, Vandana

    2017-01-01

    Interatomic Coulombic decay (ICD) is induced in helium nanodroplets by photoexciting the n=2 excited state of He+ using XUV synchrotron radiation. By recording multiple-coincidence electron and ion images we find that ICD occurs in various locations at the droplet surface, inside the surface region...

  20. Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis

    Science.gov (United States)

    Zhou, Nengjie; Lu, Zhenyu; Wu, Qin; Zhang, Yingkai

    2014-01-01

    We examine interatomic interactions for rare gas dimers using the density-based energy decomposition analysis (DEDA) in conjunction with computational results from CCSD(T) at the complete basis set (CBS) limit. The unique DEDA capability of separating frozen density interactions from density relaxation contributions is employed to yield clean interaction components, and the results are found to be consistent with the typical physical picture that density relaxations play a very minimal role in rare gas interactions. Equipped with each interaction component as reference, we develop a new three-term molecular mechanical force field to describe rare gas dimers: a smeared charge multipole model for electrostatics with charge penetration effects, a B3LYP-D3 dispersion term for asymptotically correct long-range attractions that is screened at short-range, and a Born-Mayer exponential function for the repulsion. The resulted force field not only reproduces rare gas interaction energies calculated at the CCSD(T)/CBS level, but also yields each interaction component (electrostatic or van der Waals) which agrees very well with its corresponding reference value. PMID:24908000

  1. VoroMQA: Assessment of protein structure quality using interatomic contact areas.

    Science.gov (United States)

    Olechnovič, Kliment; Venclovas, Česlovas

    2017-06-01

    In the absence of experimentally determined protein structure many biological questions can be addressed using computational structural models. However, the utility of protein structural models depends on their quality. Therefore, the estimation of the quality of predicted structures is an important problem. One of the approaches to this problem is the use of knowledge-based statistical potentials. Such methods typically rely on the statistics of distances and angles of residue-residue or atom-atom interactions collected from experimentally determined structures. Here, we present VoroMQA (Voronoi tessellation-based Model Quality Assessment), a new method for the estimation of protein structure quality. Our method combines the idea of statistical potentials with the use of interatomic contact areas instead of distances. Contact areas, derived using Voronoi tessellation of protein structure, are used to describe and seamlessly integrate both explicit interactions between protein atoms and implicit interactions of protein atoms with solvent. VoroMQA produces scores at atomic, residue, and global levels, all in the fixed range from 0 to 1. The method was tested on the CASP data and compared to several other single-model quality assessment methods. VoroMQA showed strong performance in the recognition of the native structure and in the structural model selection tests, thus demonstrating the efficacy of interatomic contact areas in estimating protein structure quality. The software implementation of VoroMQA is freely available as a standalone application and as a web server at http://bioinformatics.lt/software/voromqa. Proteins 2017; 85:1131-1145. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Machine learning based interatomic potential for amorphous carbon

    Science.gov (United States)

    Deringer, Volker L.; Csányi, Gábor

    2017-03-01

    We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine learning representation of the density-functional theory (DFT) potential-energy surface, such interatomic potentials enable materials simulations with close-to DFT accuracy but at much lower computational cost. We first determine the maximum accuracy that any finite-range potential can achieve in carbon structures; then, using a hierarchical set of two-, three-, and many-body structural descriptors, we construct a GAP model that can indeed reach the target accuracy. The potential yields accurate energetic and structural properties over a wide range of densities; it also correctly captures the structure of the liquid phases, at variance with a state-of-the-art empirical potential. Exemplary applications of the GAP model to surfaces of "diamondlike" tetrahedral amorphous carbon (ta -C) are presented, including an estimate of the amorphous material's surface energy and simulations of high-temperature surface reconstructions ("graphitization"). The presented interatomic potential appears to be promising for realistic and accurate simulations of nanoscale amorphous carbon structures.

  3. Is there a contraction of the interatomic distance in small metal particles?

    DEFF Research Database (Denmark)

    Hansen, Lars Bruno; Stoltze, Per; Nørskov, Jens Kehlet

    1990-01-01

    A theoretical analysis is made of the bond lengths of small (100–1000 atoms) Cu particles at various temperatures. The interatomic interactions are calculated using the effective-medium theory and the finite-temperature properties obtained from a molecular-dynamics simulation. We find only very s...

  4. Quantum correlations in a long range interaction spin chain

    Science.gov (United States)

    Li, Bo; Wang, Yan-Shen

    2012-01-01

    We propose a new type of long range interaction spin chain. The quantum correlations such as quantum discord, entanglement, and structure factor are investigated in the thermal state with considering them both in zero temperature and finite temperature. Based on our results, we compare the differences and show the relations between the three types of quantum correlations in this long range interaction model.

  5. Infinite matter properties and zero-range limit of non-relativistic finite-range interactions

    Energy Technology Data Exchange (ETDEWEB)

    Davesne, D. [Université de Lyon, Université Lyon 1, CNRS/IN2P3, Institut de Physique Nucléaire de Lyon, UMR 5822, F-69622 Villeurbanne cedex (France); Becker, P., E-mail: pbecker@ipnl.in2p3.fr [Université de Lyon, Université Lyon 1, CNRS/IN2P3, Institut de Physique Nucléaire de Lyon, UMR 5822, F-69622 Villeurbanne cedex (France); Pastore, A. [Department of Physics, University of York, Heslington, York, Y010 5DD (United Kingdom); Navarro, J. [IFIC (CSIC-Universidad de Valencia), Apartado Postal 22085, E-46.071-Valencia (Spain)

    2016-12-15

    We discuss some infinite matter properties of two finite-range interactions widely used for nuclear structure calculations, namely Gogny and M3Y interactions. We show that some useful informations can be deduced for the central, tensor and spin–orbit terms from the spin–isospin channels and the partial wave decomposition of the symmetric nuclear matter equation of state. We show in particular that the central part of the Gogny interaction should benefit from the introduction of a third Gaussian and the tensor parameters of both interactions can be deduced from special combinations of partial waves. We also discuss the fact that the spin–orbit of the M3Y interaction is not compatible with local gauge invariance. Finally, we show that the zero-range limit of both families of interactions coincides with the specific form of the zero-range Skyrme interaction extended to higher momentum orders and we emphasize from this analogy its benefits.

  6. An improved interatomic potential for xenon in UO2: a combined density functional theory/genetic algorithm approach.

    Science.gov (United States)

    Thompson, Alexander E; Meredig, Bryce; Wolverton, C

    2014-03-12

    We have created an improved xenon interatomic potential for use with existing UO2 potentials. This potential was fit to density functional theory calculations with the Hubbard U correction (DFT + U) using a genetic algorithm approach called iterative potential refinement (IPR). We examine the defect energetics of the IPR-fitted xenon interatomic potential as well as other, previously published xenon potentials. We compare these potentials to DFT + U derived energetics for a series of xenon defects in a variety of incorporation sites (large, intermediate, and small vacant sites). We find the existing xenon potentials overestimate the energy needed to add a xenon atom to a wide set of defect sites representing a range of incorporation sites, including failing to correctly rank the energetics of the small incorporation site defects (xenon in an interstitial and xenon in a uranium site neighboring uranium in an interstitial). These failures are due to problematic descriptions of Xe-O and/or Xe-U interactions of the previous xenon potentials. These failures are corrected by our newly created xenon potential: our IPR-generated potential gives good agreement with DFT + U calculations to which it was not fitted, such as xenon in an interstitial (small incorporation site) and xenon in a double Schottky defect cluster (large incorporation site). Finally, we note that IPR is very flexible and can be applied to a wide variety of potential forms and materials systems, including metals and EAM potentials.

  7. [Conformations and interatomic distances in polymorphs of sulfanilamide].

    Science.gov (United States)

    Korolkovas, A

    1976-01-01

    By CNDO (Complete Neglect of Differential Overlap) molecular orbital method, interatomic distances and XYZ cartesian corrdinates were calculated in five polymorphs (monohydrated, alpha, two beta, and gamma) of sulfanilamide. Interatomic distances thus obtained are very close to those originally presented by Bells & Roblin and support the mechanism of action postulated long algo for sulfa drugs as being competitive antagonism with p-aminobenzoic acid.

  8. Long-range interactions in dilute granular systems

    NARCIS (Netherlands)

    Müller, M.K

    2008-01-01

    In this thesis, on purpose, we focussed on the most challenging, longest ranging potentials. We analyzed granular media of low densities obeying 1/r long-range interaction potentials between the granules. Such systems are termed granular gases and differ in their behavior from ordinary gases by

  9. Entanglement Growth in Quench Dynamics with Variable Range Interactions

    Directory of Open Access Journals (Sweden)

    J. Schachenmayer

    2013-09-01

    Full Text Available Studying entanglement growth in quantum dynamics provides both insight into the underlying microscopic processes and information about the complexity of the quantum states, which is related to the efficiency of simulations on classical computers. Recently, experiments with trapped ions, polar molecules, and Rydberg excitations have provided new opportunities to observe dynamics with long-range interactions. We explore nonequilibrium coherent dynamics after a quantum quench in such systems, identifying qualitatively different behavior as the exponent of algebraically decaying spin-spin interactions in a transverse Ising chain is varied. Computing the buildup of bipartite entanglement as well as mutual information between distant spins, we identify linear growth of entanglement entropy corresponding to propagation of quasiparticles for shorter-range interactions, with the maximum rate of growth occurring when the Hamiltonian parameters match those for the quantum phase transition. Counterintuitively, the growth of bipartite entanglement for long-range interactions is only logarithmic for most regimes, i.e., substantially slower than for shorter-range interactions. Experiments with trapped ions allow for the realization of this system with a tunable interaction range, and we show that the different phenomena are robust for finite system sizes and in the presence of noise. These results can act as a direct guide for the generation of large-scale entanglement in such experiments, towards a regime where the entanglement growth can render existing classical simulations inefficient.

  10. Long-range interactions in lattice field theory

    Energy Technology Data Exchange (ETDEWEB)

    Rabin, J.M.

    1981-06-01

    Lattice quantum field theories containing fermions can be formulated in a chirally invariant way provided long-range interactions are introduced. It is established that in weak-coupling perturbation theory such a lattice theory is renormalizable when the corresponding continuum theory is, and that the continuum theory is indeed recovered in the perturbative continuum limit. In the strong-coupling limit of these theories one is led to study an effective Hamiltonian describing a Heisenberg antiferromagnet with long-range interactions. Block-spin renormalization group methods are used to find a critical rate of falloff of the interactions, approximately as inverse distance squared, which separates a nearest-neighbor-antiferromagnetic phase from a phase displaying identifiable long-range effects. A duality-type symmetry is present in some block-spin calculations.

  11. Long-range interaction between heterogeneously charged membranes.

    Science.gov (United States)

    Jho, Y S; Brewster, R; Safran, S A; Pincus, P A

    2011-04-19

    Despite their neutrality, surfaces or membranes with equal amounts of positive and negative charge can exhibit long-range electrostatic interactions if the surface charge is heterogeneous; this can happen when the surface charges form finite-size domain structures. These domains can be formed in lipid membranes where the balance of the different ranges of strong but short-ranged hydrophobic interactions and longer-ranged electrostatic repulsion result in a finite, stable domain size. If the domain size is large enough, oppositely charged domains in two opposing surfaces or membranes can be strongly correlated by the electrostatic interactions; these correlations give rise to an attractive interaction of the two membranes or surfaces over separations on the order of the domain size. We use numerical simulations to demonstrate the existence of strong attractions at separations of tens of nanometers. Large line tensions result in larger domains but also increase the charge density within the domain. This promotes correlations and, as a result, increases the intermembrane attraction. On the other hand, increasing the salt concentration increases both the domain size and degree of domain anticorrelation, but the interactions are ultimately reduced due to increased screening. The result is a decrease in the net attraction as salt concentration is increased. © 2011 American Chemical Society

  12. Energy transport in the presence of long-range interactions

    Science.gov (United States)

    Bagchi, Debarshee

    2017-10-01

    We study energy transport in the paradigmatic Hamiltonian mean-field (HMF) model and other related long-range interacting models using molecular dynamics simulations. We show that energy diffusion in the HMF model is subdiffusive in nature, which confirms a recently obtained intriguing result that, despite being globally interacting, this model is a thermal insulator in the thermodynamic limit. Surprisingly, when additional nearest-neighbor interactions are introduced to the HMF model, an energy superdiffusion is observed. We show that these results can be consistently explained by studying energy localization due to thermally generated intrinsic localized excitation modes (discrete breathers) in nonlinear discrete systems. Our analysis for the HMF model can also be readily extended to more generic long-range interacting models where the interaction strength decays algebraically with the (shortest) distance between two lattice sites. This reconciles many of the apparently counterintuitive results presented recently [C. Olivares and C. Anteneodo, Phys. Rev. E 94, 042117 (2016), 10.1103/PhysRevE.94.042117; D. Bagchi, Phys. Rev. E 95, 032102 (2017), 10.1103/PhysRevE.95.032102] concerning energy transport in two such long-range interacting models.

  13. Many-Body Localization with Long-Range Interactions

    Science.gov (United States)

    Nandkishore, Rahul M.; Sondhi, S. L.

    2017-10-01

    Many-body localization (MBL) has emerged as a powerful paradigm for understanding nonequilibrium quantum dynamics. Folklore based on perturbative arguments holds that MBL arises only in systems with short-range interactions. Here, we advance nonperturbative arguments indicating that MBL can arise in systems with long-range (Coulomb) interactions, through a mechanism we dub "order enabled localization." In particular, we show using bosonization that MBL can arise in one-dimensional systems with ˜r interactions, a problem that exhibits charge confinement. We also argue that (through the Anderson-Higgs mechanism) MBL can arise in two-dimensional systems with log r interactions, and speculate that our arguments may even extend to three-dimensional systems with 1 /r interactions. Our arguments are asymptotic (i.e., valid up to rare region corrections), yet they open the door to investigation of MBL physics in a wide array of long-range interacting systems where such physics was previously believed not to arise.

  14. Many-Body Localization with Long-Range Interactions

    Directory of Open Access Journals (Sweden)

    Rahul M. Nandkishore

    2017-10-01

    Full Text Available Many-body localization (MBL has emerged as a powerful paradigm for understanding nonequilibrium quantum dynamics. Folklore based on perturbative arguments holds that MBL arises only in systems with short-range interactions. Here, we advance nonperturbative arguments indicating that MBL can arise in systems with long-range (Coulomb interactions, through a mechanism we dub “order enabled localization.” In particular, we show using bosonization that MBL can arise in one-dimensional systems with ∼r interactions, a problem that exhibits charge confinement. We also argue that (through the Anderson-Higgs mechanism MBL can arise in two-dimensional systems with logr interactions, and speculate that our arguments may even extend to three-dimensional systems with 1/r interactions. Our arguments are asymptotic (i.e., valid up to rare region corrections, yet they open the door to investigation of MBL physics in a wide array of long-range interacting systems where such physics was previously believed not to arise.

  15. Helioseismology with long-range dark matter-baryon interactions

    DEFF Research Database (Denmark)

    Lopes, I.; Panci, Paolo; Silk, J.

    2014-01-01

    the agreement between the best solar model and the helioseismic data without being excluded by direct detection experiments. In particular, the LUX detector will soon be able to either constrain or confirm our best-fit solar model in the presence of a dark sector with long-range interactions that reconcile......Assuming the existence of a primordial asymmetry in the dark sector, we study how long-range dark matter (DM)-baryon interactions, induced by the kinetic mixing of a new U(1) gauge boson and a photon, affect the evolution of the Sun and, in turn, the sound speed the profile obtained from...

  16. Properties of Fermi liquids with a finite range interaction

    Energy Technology Data Exchange (ETDEWEB)

    Nozieres, P. (Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France))

    1992-04-01

    Following a suggestion of Khodel' and Shaginyan (KS), it is shown that a Hartree Fock description of Fermi liquids can lead to very strange results when the interaction has long range. For instance, the sharp drop of particle distribution at the Fermi level can be smeared over a finite k-range, with a flat plateau in the quasiparticle energy. In practice, such an effect appears as an artefact of the Hartree Fock approximation. The KS effect occurs only for an attraction, in which case it is hidden by superconductivity. Moreover, the enhanced quasiparticle collision rate makes the Hartree Fock approximation untenable. Finally, screening of a strong long range interaction is such that the instability threshold cannot be reached.

  17. Three methods for estimating a range of vehicular interactions

    Science.gov (United States)

    Krbálek, Milan; Apeltauer, Jiří; Apeltauer, Tomáš; Szabová, Zuzana

    2018-02-01

    We present three different approaches how to estimate the number of preceding cars influencing a decision-making procedure of a given driver moving in saturated traffic flows. The first method is based on correlation analysis, the second one evaluates (quantitatively) deviations from the main assumption in the convolution theorem for probability, and the third one operates with advanced instruments of the theory of counting processes (statistical rigidity). We demonstrate that universally-accepted premise on short-ranged traffic interactions may not be correct. All methods introduced have revealed that minimum number of actively-followed vehicles is two. It supports an actual idea that vehicular interactions are, in fact, middle-ranged. Furthermore, consistency between the estimations used is surprisingly credible. In all cases we have found that the interaction range (the number of actively-followed vehicles) drops with traffic density. Whereas drivers moving in congested regimes with lower density (around 30 vehicles per kilometer) react on four or five neighbors, drivers moving in high-density flows respond to two predecessors only.

  18. Properties of Fermi liquids with a finite range interaction

    Science.gov (United States)

    Nozières, Philippe

    1992-04-01

    Following a suggestion of Khodel' and Shaginyan (KS), it is shown that a Hartree Fock description of Fermi liquids can lead to very strange results when the interaction has long range. For instance, the sharp drop of particle distribution at the Fermi level can be smeared over a finite k-range, with a flat plateau in the quasiparticle energy. In practice, such an effect appears as an artefact of the Hartree Fock approximation. The KS effect occurs only for an attraction, in which case it is hidden by superconductivity. Moreover, the enhanced quasiparticle collision rate makes the Hartree Fock approximation untenable. Finally, screening of a strong long range interaction is such that the instability threshold cannot be reached. Partant d'une suggestion de Khodel' et Shaginyan (KS), on montre que la description d'un liquide de Fermi en Hartree Fock peut conduire à des résultats très étranges quand la portée de l'interaction est grande. Par exemple, la discontinuité de la distribution des particules au niveau de Fermi est étalée sur une bande de k finie, avec un plateau de l'énergie des quasiparticules. En fait, cet état est une conséquence de l'approximation de Hartree Fock. Il se produit seulement pour une attraction, auquel cas il est masqué par la supraconductivité. De plus, le renforcement des collisions entre quasiparticules rend l'approximation de Hartree Fock inutilisable. Enfin, l'écrantage d'une interaction forte et à longue portée ne permet pas d'atteindre le seuil d'instabilité.

  19. Observation of prethermalization in long-range interacting spin chains

    Science.gov (United States)

    Neyenhuis, Brian; Zhang, Jiehang; Hess, Paul W.; Smith, Jacob; Lee, Aaron C.; Richerme, Phil; Gong, Zhe-Xuan; Gorshkov, Alexey V.; Monroe, Christopher

    2017-01-01

    Although statistical mechanics describes thermal equilibrium states, these states may or may not emerge dynamically for a subsystem of an isolated quantum many-body system. For instance, quantum systems that are near-integrable usually fail to thermalize in an experimentally realistic time scale, and instead relax to quasi-stationary prethermal states that can be described by statistical mechanics, when approximately conserved quantities are included in a generalized Gibbs ensemble (GGE). We experimentally study the relaxation dynamics of a chain of up to 22 spins evolving under a long-range transverse-field Ising Hamiltonian following a sudden quench. For sufficiently long-range interactions, the system relaxes to a new type of prethermal state that retains a strong memory of the initial conditions. However, the prethermal state in this case cannot be described by a standard GGE; it rather arises from an emergent double-well potential felt by the spin excitations. This result shows that prethermalization occurs in a broader context than previously thought, and reveals new challenges for a generic understanding of the thermalization of quantum systems, particularly in the presence of long-range interactions. PMID:28875166

  20. Variable range of the RKKY interaction in edged graphene

    DEFF Research Database (Denmark)

    Duffy, J M; Gorman, P D; Power, S R

    2014-01-01

    The indirect exchange interaction is one of the key factors in determining the overall alignment of magnetic impurities embedded in metallic host materials. In this work we examine the range of this interaction in magnetically doped graphene systems in the presence of armchair edges using...... a combination of analytical and numerical Green function approaches. We consider both a semi-infinite sheet of graphene with a single armchair edge, and also quasi-one-dimensional armchair-edged graphene nanoribbons (GNRs). While we find signals of the bulk decay rate in semi-infinite graphene and signals...... of the expected one-dimensional decay rate in GNRs, we also find an unusually rapid decay for certain instances in both, which manifests itself whenever the impurities are located at sites which are a multiple of three atoms from the edge. This decay behavior emerges from both the analytic and numerical...

  1. Wide-Range Probing of Dzyaloshinskii-Moriya Interaction

    Science.gov (United States)

    Kim, Duck-Ho; Yoo, Sang-Cheol; Kim, Dae-Yun; Min, Byoung-Chul; Choe, Sug-Bong

    2017-03-01

    The Dzyaloshinskii-Moriya interaction (DMI) in magnetic objects is of enormous interest, because it generates built-in chirality of magnetic domain walls (DWs) and topologically protected skyrmions, leading to efficient motion driven by spin-orbit torques. Because of its importance for both potential applications and fundamental research, many experimental efforts have been devoted to DMI investigation. However, current experimental probing techniques cover only limited ranges of the DMI strength and have specific sample requirements. Thus, there are no versatile methods to quantify DMI over a wide range of values. Here, we present such an experimental scheme, which is based on the angular dependence of asymmetric DW motion. This method can be used to determine values of DMI much larger than the maximum strength of the external magnetic field strength, which demonstrates that various DMI strengths can be quantified with a single measurement setup. This scheme may thus prove essential to DMI-related emerging fields in nanotechnology.

  2. Designing tangible interaction using short-range RFID

    Directory of Open Access Journals (Sweden)

    Kjetil Nordby

    2010-12-01

    Full Text Available Short-range Radio Frequency IDentification (SR-RFID technology embedded in mobile phones offers interaction design practitioners the potential to design new forms of mobile experiences. The article presents a design oriented research study that seeks to develop affordances specifically in support of such practice. To do so the authors draw on Activity Theory. They present three levels of SR-RFID related design affordances: need related design affordances, instrumental design affordances and operational design affordances. Included also is what they label ‘RFID based Tap and Hold’; a term used so as to frame tangible interaction on SR-RFID. A generative and descriptive model of Tap and Hold is proposed, as is a set of input techniques derived from the Tap and Hold model. Overall, the study suggests opening out from functional views of SR-RFID to ones that view it as a technology applicable for designers exploring potential new interactions. This is important since such work may be used to support the generation of new designs, an area often overlooked in research on RFID.

  3. Interatomic force microscope and sample observing method therefor

    OpenAIRE

    YAMANAKA, K; Kolosov, Oleg; Ogiso, H; Sato, H.; Koda, T

    1994-01-01

    PURPOSE:To provide a measuring technology for interatomic microscope in which the irregular sample can be separated well from the frictional force. SOLUTION :An oscillating force applied laterally relatively between a sample 8 and a probe 4 Is provided. The sample 8 tilted laterally to excite bending orthogonal oscillation. The phase and the amplitude of the oscillation of the cantilever are detected.

  4. [Non-empirical interatomic potentials for transition metals]. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    1993-05-01

    The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.

  5. [Non-empirical interatomic potentials for transition metals

    Energy Technology Data Exchange (ETDEWEB)

    1993-01-01

    The report is divided into the following sections: potential-energy functions for d-band metals, potential-energy functions for aluminides and quasicrystals, electronic structure of complex structures and quasicrystals, potential-energy functions in transition-metal oxides, applications to defect structure and mechanical properties, and basic theory of interatomic potentials.

  6. Fractional dynamics of coupled oscillators with long-range interaction.

    Science.gov (United States)

    Tarasov, Vasily E; Zaslavsky, George M

    2006-06-01

    We consider a one-dimensional chain of coupled linear and nonlinear oscillators with long-range powerwise interaction. The corresponding term in dynamical equations is proportional to 1//n-m/alpha+1. It is shown that the equation of motion in the infrared limit can be transformed into the medium equation with the Riesz fractional derivative of order alpha, when 0coupled oscillators and show how their synchronization can appear as a result of bifurcation, and how the corresponding solutions depend on alpha. The presence of a fractional derivative also leads to the occurrence of localized structures. Particular solutions for fractional time-dependent complex Ginzburg-Landau (or nonlinear Schrodinger) equation are derived. These solutions are interpreted as synchronized states and localized structures of the oscillatory medium.

  7. Stable swarming using adaptive long-range interactions

    Science.gov (United States)

    Gorbonos, Dan; Gov, Nir S.

    2017-04-01

    Sensory mechanisms in biology, from cells to humans, have the property of adaptivity, whereby the response produced by the sensor is adapted to the overall amplitude of the signal, reducing the sensitivity in the presence of strong stimulus, while increasing it when it is weak. This property is inherently energy consuming and a manifestation of the nonequilibrium nature of living organisms. We explore here how adaptivity affects the effective forces that organisms feel due to others in the context of a uniform swarm, in both two and three dimensions. The interactions between the individuals are taken to be attractive and long-range and of power-law form. We find that the effects of adaptivity inside the swarm are dramatic, where the effective forces decrease (or remain constant) with increasing swarm density. Linear stability analysis demonstrates how this property prevents collapse (Jeans instability), when the forces are adaptive. Adaptivity therefore endows swarms with a natural mechanism for self-stabilization.

  8. A comparison of interatomic potentials for modeling tungsten nanocluster structures

    Energy Technology Data Exchange (ETDEWEB)

    Hao, Jiannan; Shu, Xiaolin, E-mail: shuxlin@buaa.edu.cn; Jin, Shuo; Zhang, Xuesong; Zhang, Ying; Lu, Guang-Hong

    2017-02-15

    Molecular dynamic simulation is utilized to study the nanocluster and the fuzz structure on the PFM surface of tungsten. The polyhedral and linear cluster structures based on the icosahedron, cuboctahedron and rhombic dodecahedron are built up. Three interatomic potentials are used in calculating the relationship between the cluster energy and the number of atoms. The results are compared with first-principles calculation to show each potential’s best application scale. Furthermore, the transition between the icosahedral and the cuboctahedral clusters is observed in molecular dynamic simulation at different temperatures, which follows a critical curve for different numbers of atoms. The linear structures are proved to be stable at experimental temperatures by thermodynamics. The work presents a selection of interatomic potentials in simulating tungsten cluster systems and helps researchers understand the growth and evolution laws of clusters and the fuzz-like structure formation process in fusion devices.

  9. Crystallographic studies of inter-atomic interactions and ion migration

    DEFF Research Database (Denmark)

    Filsø, Mette Østergaard

    2016-01-01

    migrationsvillighed mellem forskellige positioner. Sammenligneligheden med en anden approksimativ model, bond valence metoden, er i særdeleshed god. Disse resultater er meget lovende for den fremtidige udnyttelse af the Procrystal Analysis som et værktøj for identifikation af lovende ionledere. PART II udnytter...

  10. Thermodynamic properties of average-atom interatomic potentials for alloys

    OpenAIRE

    Nöhring, Wolfram Georg; Curtin, William

    2016-01-01

    The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an average-atom EAM potential and this average-atom potential has recently been shown to accurately predict many zero-temperature properties of the true random alloy. Here, the finite-temperature thermodynamic properties of the average-atom po...

  11. Charge ordering and long-range interactions in layered transition metal oxides

    OpenAIRE

    Stojkovic, Branko P.; Yu, Z. G.; Bishop, A. R.; Neto, A. H. Castro; Gronbech-Jensen, Niels

    1998-01-01

    We study the competition between long-range and short-range interactions among holes within the spin density wave picture of layered transition metal oxides. We focus on the problem of charge ordering and the charge phase diagram. We show that the main interactions are the long-range Coulomb interaction and a dipolar short-range interaction generated by the short-range antiferromagnetic fluctuations. We find four different phases depending on the strength of the dipolar interaction and the de...

  12. Climate change, aboveground-belowground interactions, and species range shifts

    NARCIS (Netherlands)

    Putten, van der W.H.

    2012-01-01

    Changes in climate, land use, fire incidence, and ecological connections all may contribute to current species' range shifts. Species shift range individually, and not all species shift range at the same time and rate. This variation causes community reorganization in both the old and new ranges. In

  13. Chiral Topological Superconductors Enhanced by Long-Range Interactions

    Science.gov (United States)

    Viyuela, Oscar; Fu, Liang; Martin-Delgado, Miguel Angel

    2018-01-01

    We study the phase diagram and edge states of a two-dimensional p -wave superconductor with long-range hopping and pairing amplitudes. New topological phases and quasiparticles different from the usual short-range model are obtained. When both hopping and pairing terms decay with the same exponent, one of the topological chiral phases with propagating Majorana edge states gets significantly enhanced by long-range couplings. On the other hand, when the long-range pairing amplitude decays more slowly than the hopping, we discover new topological phases where propagating Majorana fermions at each edge pair nonlocally and become gapped even in the thermodynamic limit. Remarkably, these nonlocal edge states are still robust, remain separated from the bulk, and are localized at both edges at the same time. The inclusion of long-range effects is potentially applicable to recent experiments with magnetic impurities and islands in 2D superconductors.

  14. Interatomic Potential to Simulate Radiation Damage in Fe-Cr Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Bonny, G.; Pasianot, R.; Terentyev, D.; Malerba, L.

    2011-03-15

    The report presents an Fe-Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe-Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.

  15. TEM-based Pair Distribution Function study of interatomic distances in C-supported Pt

    Science.gov (United States)

    Tran, D. T.; Ozkaya, D.

    2017-09-01

    The interatomic distances have been characterised for a Pt on Carbon based fuel cell catalyst studied by analysing the atomic pair distribution functions (PDF) obtained from electron diffraction (ED) data taken in a transmission electron microscope (TEM). The experimental PDFs have been compared with atomistic models to examine C-C and Pt-Pt interatomic distances. Further, the models have been refined by reverse Monte-Carlo simulations (RMC) based on the experimental PDF, enabling the investigation of Pt-C interatomic distances. This has demonstrated the existence of an interatomic contact between the Pt and C.

  16. Long-range magnetostatic interactions in arrays of nanowires

    CERN Document Server

    Raposo, V; González, J M; Vázquez, M

    2000-01-01

    Experimental measurements and micromagnetic simulations of the hysteresis loops of arrays of cobalt nanowires are compared here. Arrays of cobalt nanowires (200 nm in diameter) were electrodeposited into the pores of alumina membranes (thickness 60 mu m). Their hysteresis loops along the axial direction of nanowires were measured using vibrating sample magnetometry. Micromagnetic simulations were performed considering dipolar interaction between nanowires leading to similar hysteresis loops as those obtained experimentally.

  17. Interatomic Coulombic decay cascades in multiply excited neon clusters

    Science.gov (United States)

    Nagaya, K.; Iablonskyi, D.; Golubev, N. V.; Matsunami, K.; Fukuzawa, H.; Motomura, K.; Nishiyama, T.; Sakai, T.; Tachibana, T.; Mondal, S.; Wada, S.; Prince, K. C.; Callegari, C.; Miron, C.; Saito, N.; Yabashi, M.; Demekhin, Ph. V.; Cederbaum, L. S.; Kuleff, A. I.; Yao, M.; Ueda, K.

    2016-01-01

    In high-intensity laser light, matter can be ionized by direct multiphoton absorption even at photon energies below the ionization threshold. However on tuning the laser to the lowest resonant transition, the system becomes multiply excited, and more efficient, indirect ionization pathways become operative. These mechanisms are known as interatomic Coulombic decay (ICD), where one of the species de-excites to its ground state, transferring its energy to ionize another excited species. Here we show that on tuning to a higher resonant transition, a previously unknown type of interatomic Coulombic decay, intra-Rydberg ICD occurs. In it, de-excitation of an atom to a close-lying Rydberg state leads to electron emission from another neighbouring Rydberg atom. Moreover, systems multiply excited to higher Rydberg states will decay by a cascade of such processes, producing even more ions. The intra-Rydberg ICD and cascades are expected to be ubiquitous in weakly-bound systems exposed to high-intensity resonant radiation. PMID:27917867

  18. Interatomic potential for the compound-forming Li–Pb liquid alloy

    Energy Technology Data Exchange (ETDEWEB)

    Fraile, Alberto, E-mail: albertofrailegarcia@gmail.com [Instituto de Fusión Nuclear, ETSI Industriales, Universidad Politécnica de Madrid, Jose Gutierrez Abascal 2, 28006 Madrid (Spain); Cuesta-López, Santiago, E-mail: scuesta@ubu.es [Universidad de Burgos, Parque Científico I+D+I, Plaza Misael Bañuelos s/n, 09002 Burgos (Spain); Caro, Alfredo; Schwen, Daniel [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Manuel Perlado, J. [Instituto de Fusión Nuclear, ETSI Industriales, Universidad Politécnica de Madrid, Jose Gutierrez Abascal 2, 28006 Madrid (Spain)

    2014-05-01

    Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for this system, as well as a study of physical properties of Li–Pb alloys. Despite the complexity due to Li–Pb being a compound forming system where charge transfer is expected, we show here how the empirical EAM formalism is able to satisfactorily describe several physical properties in a wide range of Li concentration. Application of our potential to Li–Pb eutectic allows us to correctly predict many physical properties observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for future studies in the context of tritium breeder blanket designs in Fusion technology.

  19. Analytic interatomic forces in the random phase approximation

    CERN Document Server

    Ramberger, Benjamin; Kresse, Georg

    2016-01-01

    We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows to derive compact equations for the RPA interatomic forces. We also show that position dependent overlap operators are elegantly incorporated in the present framework. The RPA force equations have been implemented in the projector augmented wave formalism, and we present illustrative applications, including ab initio molecular dynamics simulations, the calculation of phonon dispersion relations for diamond and graphite, as well as structural relaxations for water on boron nitride. The present derivation establishes a concise framework for forces within perturbative approaches and is also applicable to more involved approximations for the correlation energy.

  20. Long-ranged interactions in bcc NbMoTaW high-entropy alloys

    NARCIS (Netherlands)

    Kormann, F.H.W.; Ruban, A.V.; Sluiter, M.H.F.

    2017-01-01

    We reveal that in a prototypical bcc high-entropy alloy NbMoTaW chemical interactions are long ranged and highly frustrated. We show that this is the reason that bcc solid solutions in NbMoTaW can persist to low temperatures. The ab initio-computed long-ranged interactions strongly impact

  1. Charge Ordering and Long-Range Interactions in Layered Transition Metal Oxides

    Energy Technology Data Exchange (ETDEWEB)

    Stojkovic, B.P.; Yu, Z.G.; Bishop, A.R.; Gro/nbech-Jensen, N. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Neto, A.H. [Department of Physics, University of California, Riverside, California 92521 (United States)

    1999-06-01

    We study the competition between long-range and short-range interactions among holes within a continuum formulation of the spin density wave picture of layered transition metal oxides. We focus on the problem of charge ordering and the charge phase diagram. The main interactions are the long-range Coulomb interaction and a magnetic dipolar short-range interaction generated by short-range antiferromagnetic fluctuations. Four different phases depending on the strength of the dipolar interaction and the density of holes exist: Wigner crystal, diagonal stripes, horizontal-vertical stripes (loops). and a glassy-clumped phase. The effect of temperature, disorder, and lattice effects on these phases are discussed. {copyright} {ital 1999} {ital The American Physical Society}

  2. Probing the role of long-range interactions in the dynamics of a long-range Kitaev chain

    Science.gov (United States)

    Dutta, Anirban; Dutta, Amit

    2017-09-01

    We study the role of long-range interactions (more precisely, the long-range superconducting gap term) on the nonequilibrium dynamics considering a long-range p -wave superconducting chain in which the superconducting term decays with distance between two sites in a power-law fashion characterized by an exponent α . We show that the Kibble-Zurek scaling exponent, dictating the power-law decay of the defect density in the final state reached following a slow (in comparison to the time scale associated with the minimum gap in the spectrum of the Hamiltonian) quenching of the chemical potential μ across a quantum critical point, depends nontrivially on the exponent α as long as α 2 , we find that the exponent saturates to the corresponding well-known value of 1 /2 expected for the short-range model. Furthermore, studying the dynamical quantum phase transitions manifested in the nonanalyticities in the rate function of the return possibility I (t ) in subsequent temporal evolution following a sudden change in μ , we show the existence of a new region; in this region, we find three instants of cusp singularities in I (t ) associated with a single sector of Fisher zeros. Notably, the width of this region shrinks as α increases and vanishes in the limit α →2 , indicating that this special region is an artifact of the long-range nature of the Hamiltonian.

  3. Equilibrium properties of quantum spin systems with nonadditive long-range interactions.

    Science.gov (United States)

    Mori, Takashi

    2012-08-01

    We study equilibrium states of quantum spin systems with nonadditive long-range interactions by adopting an appropriate scaling of the interaction strength, i.e., the so-called Kac prescription. In classical spin systems, it is known that the equilibrium free energy is obtained by minimizing the free-energy functional over the coarse-grained magnetization. Here we show that it is also true for quantum spin systems. From this observation, it is found that when the canonical ensemble and the microcanonical ensemble are not equivalent in some parameter region, it is not necessarily justified to replace the actual long-range interaction by the infinite-range interaction (Curie-Weiss-type interaction). On the other hand, in the parameter region where the two ensembles are equivalent, this replacement is always justified. We examine the Heisenberg XXZ model as an illustrative example and discuss the relation to experiments.

  4. Long-range Acoustic Interactions in Insect Swarms - An Adaptive Gravity Model

    Science.gov (United States)

    Gorbonos, Dan; Ianconescu, Reuven; Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.; Gov, Nir S.

    The collective motion of groups of animals emerges from the net effect of the interactions between individual members of the group. In many cases, such as birds, fish, or ungulates, these interactions are mediated by sensory stimuli that predominantly arise from nearby neighbors. But not all stimuli in animal groups are short range. We consider mating swarms of midges, which are thought to interact primarily via long-range acoustic stimuli. We exploit the similarity in form between the decay of acoustic and gravitational sources to build a model for swarm behavior. By accounting for the adaptive nature of the midges' acoustic sensing, we show that our ``adaptive gravity'' model makes mean-field predictions that agree well with experimental observations of laboratory swarms. Our results highlight the role of sensory mechanisms and interaction range in collective animal behavior. Additionally, the adaptive interactions open a new class of equations of motion, which may appear in other biological contexts.

  5. Geographical patterns of adaptation within a species' range : Interactions between drift and gene flow

    NARCIS (Netherlands)

    Alleaume-Benharira, M; Pen, IR; Ronce, O

    We use individual-based stochastic simulations and analytical deterministic predictions to investigate the interaction between drift, natural selection and gene flow on the patterns of local adaptation across a fragmented species' range under clinally varying selection. Migration between populations

  6. Novel acoustic technology for studying free-ranging shark social behaviour by recording individuals' interactions

    National Research Council Canada - National Science Library

    Guttridge, Tristan L; Gruber, Samuel H; Krause, Jens; Sims, David W

    2010-01-01

    Group behaviours are widespread among fish but comparatively little is known about the interactions between free-ranging individuals and how these might change across different spatio-temporal scales...

  7. How interactions between animal movement and landscape processes modify range dynamics and extinction risk

    Science.gov (United States)

    Range dynamics models now incorporate many of the mechanisms and interactions that drive species distributions. However, connectivity continues to be studied using overly simple distance-based dispersal models with little consideration of how the individual behavior of dispersin...

  8. Analysis of the exactness of mean-field theory in long-range interacting systems.

    Science.gov (United States)

    Mori, Takashi

    2010-12-01

    Relationships between general long-range interacting classical systems on a lattice and the corresponding mean-field models (infinitely long-range interacting models) are investigated. We study systems in arbitrary dimension d for periodic boundary conditions and focus on the free energy for fixed value of the total magnetization. As a result, it is shown that the equilibrium free energy of the long-range interacting systems are exactly the same as that of the corresponding mean-field models (exactness of the mean-field theory). Moreover, the mean-field metastable states can be also preserved in general long-range interacting systems. It is found that in the case that the magnetization is conserved, the mean-field theory does not give correct property in some parameter region.

  9. Constraints on spin-dependent short-range interactions using gravitational quantum levels of ultracold neutrons

    CERN Document Server

    Baeßler, S; Pignol, G; Protasov, K V; Voronin, A Yu

    2009-01-01

    In this paper, we discuss a possibility to improve constraints on spin-dependent short-range interactions in the range of 1 - 200 micrometer significantly. For such interactions, our constraints are without competition at the moment. They were obtained through the observation of gravitationally bound states of ultracold neutrons. We are going to improve these constraints by about three orders of magnitude in a dedicated experiment with polarized neutrons using the next-generation spectrometer GRANIT.

  10. Spin segregation via dynamically induced long-range interactions in a system of ultracold fermions

    Energy Technology Data Exchange (ETDEWEB)

    Ebling, Ulrich [ICFO-Institut de Ciencies Fotoniques, Avenida Carl Friedrich Gauss, 3, 08860 Castelldefels, Barcelona (Spain); Eckardt, Andre [ICFO-Institut de Ciencies Fotoniques, Avenida Carl Friedrich Gauss, 3, 08860 Castelldefels, Barcelona (Spain); Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Strasse 38, D-01187 Dresden (Germany); Lewenstein, Maciej [ICFO-Institut de Ciencies Fotoniques, Avenida Carl Friedrich Gauss, 3, 08860 Castelldefels, Barcelona (Spain); Institucio Catalana de Recerca i Estudis Avancats, Lluis Companys 23, E-08010 Barcelona (Spain)

    2011-12-15

    We investigate theoretically the time evolution of a one-dimensional system of spin-1/2 fermions in a harmonic trap after, initially, a spiral spin configuration far from equilibrium is created. We predict a spin segregation building up in time already for weak interaction under realistic experimental conditions. The effect relies on the interplay between exchange interaction and the harmonic trap, and it is found for a wide range of parameters. It can be understood as a consequence of an effective, dynamically induced long-range interaction that is derived by integrating out the rapid oscillatory dynamics in the trap.

  11. Interaction factors for two elliptical embedded cracks with a wide range of aspect ratios

    Directory of Open Access Journals (Sweden)

    Kisaburo Azuma

    2017-02-01

    Full Text Available The value of stress intensity factor may be increased through the interaction of multiple cracks that are in close proximity to one another. We investigated the interaction factors of two equal elliptical cracks with a wide range of aspect ratios. Finite element analysis for a linear elastic solid was used to obtain the interaction factor for embedded cracks in an infinite model subjected to remote tension loading. Relationships between interaction factors and dimensionless distances between the cracks were discussed. The results demonstrated that the interaction factors depend on the crack aspect ratio, whose effect is related to the dimensionless distance. Thus, it is suggested that interaction factors can be reasonably characterized using different dimensionless distances depending on the aspect ratio. Finally, we provide a simple empirical formula for obtaining the interaction factors for embedded cracks.

  12. Simulated carbon irradiation of carbon nanotubes – A comparative study of interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Heredia-Avalos, Santiago, E-mail: sheredia@ua.es [Departament de Física, Enginyeria de Sistemes i Teoria de la Senyal, Universitat d’Alacant, Apartat 99, E-03080 Alacant (Spain); Moreno-Marín, Juan Carlos [Departament de Física, Enginyeria de Sistemes i Teoria de la Senyal, Universitat d’Alacant, Apartat 99, E-03080 Alacant (Spain); Denton, Cristian D. [Departament de Física Aplicada, Universitat d’Alacant, Apartat 99, E-03080 Alacant (Spain)

    2014-05-01

    We simulate the irradiation of carbon nanotubes (CNT) with carbon ions using a molecular dynamics code. In order to describe the interaction between carbon ions we use the Tersoff or Brenner potential, both joined smoothly to the Universal ZBL potential at short distances. We have analyzed the defects produced after irradiation, the subsequent modification of the CNT structure, and their dependence on the used interatomic potential, the projectile energy (from 10 eV to 5 keV) and the dose. For single projectile irradiation, we have obtained that the coordination defect number increases with the projectile energy, although a saturation value is achieved at high projectile energies (∼3 keV). For continuous projectile irradiation, we have observed that for low energies (∼10 eV) the accumulation of adatoms produces a bump in the irradiated region. However, at intermediate energies (∼100 eV) the irradiation produces vacancies which are healed through non-hexagonal rings. This gives rise to a shrinking of the CNT diameter in the irradiated region. Finally, if the projectile energy is high enough (∼1 keV) the continuous irradiation produces the breaking of the CNT.

  13. Stratified construction of neural network based interatomic models for multicomponent materials

    Science.gov (United States)

    Hajinazar, Samad; Shao, Junping; Kolmogorov, Aleksey N.

    2017-01-01

    Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study we explore the possibility of building a library of NN-based models by introducing a hierarchical NN training. In such a stratified procedure NNs for multicomponent systems are obtained by sequential training from the bottom up: first unaries, then binaries, and so on. Advantages of constructing NN sets with shared parameters include acceleration of the training process and intact description of the constituent systems. We use an automated generation of diverse structure sets for NN training on density functional theory-level reference energies. In the test case of Cu, Pd, Ag, Cu-Pd, Cu-Ag, Pd-Ag, and Cu-Pd-Ag systems, NNs trained in the traditional and stratified fashions are found to have essentially identical accuracy for defect energies, phonon dispersions, formation energies, etc. The models' robustness is further illustrated via unconstrained evolutionary structure searches in which the NN is used for the local optimization of crystal unit cells.

  14. Close-packed structure dynamics with finite-range interaction: computational mechanics with individual layer interaction.

    Science.gov (United States)

    Rodriguez-Horta, Edwin; Estevez-Rams, Ernesto; Lora-Serrano, Raimundo; Neder, Reinhard

    2017-09-01

    This is the second contribution in a series of papers dealing with dynamical models in equilibrium theories of polytypism. A Hamiltonian introduced by Ahmad & Khan [Phys. Status Solidi B (2000), 218, 425-430] avoids the unphysical assignment of interaction terms to fictitious entities given by spins in the Hägg coding of the stacking arrangement. In this paper an analysis of polytype generation and disorder in close-packed structures is made for such a Hamiltonian. Results are compared with a previous analysis using the Ising model. Computational mechanics is the framework under which the analysis is performed. The competing effects of disorder and structure, as given by entropy density and excess entropy, respectively, are discussed. It is argued that the Ahmad & Khan model is simpler and predicts a larger set of polytypes than previous treatments.

  15. Continuous Symmetry Breaking in 1D Long-Range Interacting Quantum Systems

    Science.gov (United States)

    Maghrebi, Mohammad F.; Gong, Zhe-Xuan; Gorshkov, Alexey V.

    2017-07-01

    Continuous symmetry breaking (CSB) in low-dimensional systems, forbidden by the Mermin-Wagner theorem for short-range interactions, may take place in the presence of slowly decaying long-range interactions. Nevertheless, there is no stringent bound on how slowly interactions should decay to give rise to CSB in 1D quantum systems at zero temperature. Here, we study a long-range interacting spin chain with U (1 ) symmetry and power-law interactions V (r )˜1 /rα. Using a number of analytical and numerical techniques, we find CSB for α smaller than a critical exponent αc(≤3 ) that depends on the microscopic parameters of the model. Furthermore, the transition from the gapless X Y phase to the gapless CSB phase is mediated by the breaking of conformal and Lorentz symmetries due to long-range interactions, and is described by a universality class akin to, but distinct from, the Berezinskii-Kosterlitz-Thouless transition. Signatures of the CSB phase should be accessible in existing trapped-ion experiments.

  16. Long-range Interactions, Stochasticity and Fractional Dynamics Dedicated to George M Zaslavsky (1935–2008)

    CERN Document Server

    Luo, Albert C J

    2011-01-01

    In memory of Dr. George Zaslavsky, "Long-range Interactions, Stochasticity and Fractional Dynamics" covers the recent developments of long-range interaction, fractional dynamics, brain dynamics and stochastic theory of turbulence, each chapter was written by established scientists in the field. The book is dedicated to Dr. George Zaslavsky, who was one of three founders of the theory of Hamiltonian chaos. The book discusses self-similarity and stochasticity and fractionality for discrete and continuous dynamical systems, as well as long-range interactions and diluted networks. A comprehensive theory for brain dynamics is also presented. In addition, the complexity and stochasticity for soliton chains and turbulence are addressed. The book is intended for researchers in the field of nonlinear dynamics in mathematics, physics and engineering. Dr. Albert C.J. Luo is a Professor at Southern Illinois University Edwardsville, USA. Dr. Valentin Afraimovich is a Professor at San Luis Potosi University, Mexico.

  17. The role of belowground plant-microbe interactions in climate change induced range shifts

    Science.gov (United States)

    Ramirez, Kelly; Snoek, Basten; van der Putten, Wim

    2017-04-01

    With climate change, plants have been able to shift their ranges into novel environments were conditions have been made suitable due to warming temperature and changes in precipitation. Much belowground range expansion research has focused on either positive plant-soil interactions, such as AMF symbiosis, or on negative plant-soil interactions, such as pathogens. Less focus has been given to the core microbiome of plant hosts. Many unknowns remain in how the soil microbiome may contribute to plant adaptation to climate change, and how this may feedback to plant-soil interactions and ecosystem functions. Using high-throughput Illumina sequencing we assessed soil and root microbial communities under native and range expanding plant species spanning a north-south latitudinal transect in central Europe. As expected, the soil and root microbiomes are both strongly influenced by the plant species under which they grow. Specifically, about 10% of the microbiome could be related to the host plant species. Interestingly, we found that microbiomes associated with range shifting species are less variable than those associated with native species. Further, the enrichment of microbes in roots (from the soil) is stronger with range expanding species than with native plant species. Our research indicates that the soil and root microbiomes can provide insight into plant range shifts and may be important for plant establishment. Our results are also important at a continental and global level, as ecosystems and plant communities worldwide are effected by climate change induced range-expansions.

  18. Top-down and bottom-up forces interact at thermal range extremes on American lobster.

    Science.gov (United States)

    Boudreau, Stephanie A; Anderson, Sean C; Worm, Boris

    2015-05-01

    Exploited marine populations are thought to be regulated by the effects of fishing, species interactions and climate. Yet, it is unclear how these forces interact and vary across a species' range. We conducted a meta-analysis of American lobster (Homarus americanus) abundance data throughout the entirety of the species' range, testing competing hypotheses about bottom-up (climate, temperature) vs. top-down (predation, fishing) regulation along a strong thermal gradient. Our results suggest an interaction between predation and thermal range - predation effects dominated at the cold and warm extremes, but not at the centre of the species' range. Similarly, there was consistent support for a positive climate effect on lobster recruitment at warm range extremes. In contrast, fishing effort followed, rather than led changes in lobster abundance over time. Our analysis suggests that the relative effects of top-down and bottom-up forcing in regulating marine populations may intensify at thermal range boundaries and weaken at the core of a species' range. © 2014 The Authors. Journal of Animal Ecology © 2014 British Ecological Society.

  19. The pluripotent regulatory circuitry connecting promoters to their long-range interacting elements.

    Science.gov (United States)

    Schoenfelder, Stefan; Furlan-Magaril, Mayra; Mifsud, Borbala; Tavares-Cadete, Filipe; Sugar, Robert; Javierre, Biola-Maria; Nagano, Takashi; Katsman, Yulia; Sakthidevi, Moorthy; Wingett, Steven W; Dimitrova, Emilia; Dimond, Andrew; Edelman, Lucas B; Elderkin, Sarah; Tabbada, Kristina; Darbo, Elodie; Andrews, Simon; Herman, Bram; Higgs, Andy; LeProust, Emily; Osborne, Cameron S; Mitchell, Jennifer A; Luscombe, Nicholas M; Fraser, Peter

    2015-04-01

    The mammalian genome harbors up to one million regulatory elements often located at great distances from their target genes. Long-range elements control genes through physical contact with promoters and can be recognized by the presence of specific histone modifications and transcription factor binding. Linking regulatory elements to specific promoters genome-wide is currently impeded by the limited resolution of high-throughput chromatin interaction assays. Here we apply a sequence capture approach to enrich Hi-C libraries for >22,000 annotated mouse promoters to identify statistically significant, long-range interactions at restriction fragment resolution, assigning long-range interacting elements to their target genes genome-wide in embryonic stem cells and fetal liver cells. The distal sites contacting active genes are enriched in active histone modifications and transcription factor occupancy, whereas inactive genes contact distal sites with repressive histone marks, demonstrating the regulatory potential of the distal elements identified. Furthermore, we find that coregulated genes cluster nonrandomly in spatial interaction networks correlated with their biological function and expression level. Interestingly, we find the strongest gene clustering in ES cells between transcription factor genes that control key developmental processes in embryogenesis. The results provide the first genome-wide catalog linking gene promoters to their long-range interacting elements and highlight the complex spatial regulatory circuitry controlling mammalian gene expression. © 2015 Schoenfelder et al.; Published by Cold Spring Harbor Laboratory Press.

  20. The Spectrum of Particles with Short-Ranged Interactions in a Harmonic Trap

    Directory of Open Access Journals (Sweden)

    Metsch B. Ch.

    2010-04-01

    Full Text Available The possibility to control short-ranged interactions of cold gases in optical traps by Feshbachresonances makes these systems ideal candidates to study universal scaling properties and Efimov physics. The spectrum of particles in a trap, idealised by a harmonic oscillator potential, in the zero range limit with 2- and 3-particle contact interactions is studied numerically. The Hamiltonian is regularised by restricting the oscillator basis and the coupling constants are tuned such that the ground state energies of the 2- and 3-particle sector are reproduced [1],[2]. Results for 2-, 3-, and 4 particle systems are presented and compared to exact results [3],[4].

  1. Condensation transition in a conserved generalized interacting zero-range process.

    Science.gov (United States)

    Khaleque, Abdul; Sen, Parongama

    2016-04-01

    A conserved generalized zero-range process is considered in which two sites interact such that particles hop from the more populated site to the other with a probability p. The steady-state particle distribution function P(n) is obtained using both analytical and numerical methods. The system goes through several phases as p is varied. In particular, a condensate phase appears for p_{l}condensate phase using a known scaling form shows there is universal behavior in the short-range process while the infinite range process displays nonuniversality. In the noncondensate phase above p_{c}, two distinct regions are identified: p_{c}0.5; a scale emerges in the system in the latter and this feature is present for all ranges of interaction.

  2. Rapid evolution and range expansion of an invasive plant are driven by provenance-environment interactions.

    Science.gov (United States)

    Zenni, Rafael D; Bailey, Joseph K; Simberloff, Daniel

    2014-06-01

    To improve our ability to prevent and manage biological invasions, we must understand their ecological and evolutionary drivers. We are often able to explain invasions after they happen, but our predictive ability is limited. Here, we show that range expansions of introduced Pinus taeda result from an interaction between genetic provenance and climate and that temperature and precipitation clines predict the invasive performance of particular provenances. Furthermore, we show that genotypes can occupy climate niche spaces different from those observed in their native ranges and, at least in our case, that admixture is not a main driver of invasion. Genotypes respond to climate in distinct ways, and these interactions affect the ability of populations to expand their ranges. While rapid evolution in introduced ranges is a mechanism at later stages of the invasion process, the introduction of adapted genotypes is a key driver of naturalisation of populations of introduced species. © 2014 John Wiley & Sons Ltd/CNRS.

  3. Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

    Energy Technology Data Exchange (ETDEWEB)

    Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  4. Thioarsenides: a case for long-range Lewis acid-base-directed van der Waals interactions

    Science.gov (United States)

    Gibbs, G. V.; Wallace, A. F.; Downs, R. T.; Ross, N. L.; Cox, D. F.; Rosso, K. M.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local-energy density properties have been calculated for a number of As4S n ( n = 3, 4 and 5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions, and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals (vdW) bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis-base regions) with aligned regions of locally depleted electron density (Lewis-acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for several other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long-range Lewis acid-base-directed vdW interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long-range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.

  5. Zero Droplet Stiffness Exponent $\\theta$ is Revealed in Short Range Spin Glasses when Probed with Large Avalanches Induced by Long Range Interactions

    OpenAIRE

    Pazmandi, Ferenc; Zimanyi, Gergely T.

    2009-01-01

    We probe the droplet excitations in short range spin glasses by adding a perturbative long range interaction that decays with distance as a power law: $J/r^{\\sigma}$. It is shown that if the power law exponent $\\sigma$ is smaller than the spatial dimension $d$, the perturbation induces large scale avalanches which roll until they force the system to develop a pseudo gap in the excitation spectrum of the stabilities. This makes the perturbative long range interactions relevant for $\\sigma < \\s...

  6. A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Morante, S., E-mail: morante@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Rossi, G.C., E-mail: rossig@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome (Italy)

    2017-02-15

    We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.

  7. A hybrid version of the SCAN functional including long-range dispersion interactions

    Science.gov (United States)

    Ko, Hsin-Yu; Calegari Andrade, Marcos F.; Santra, Biswajit; Selloni, Annabella; Car, Roberto

    The recently developed meta-GGA density functional, called SCAN (strongly constrained and appropriately normed), provides an accurate description of the electronic structure in a broad class of systems characterized by different bonding interactions, including intermediate range van-der-Waals (vdW) bonding. Here we consider a hybrid version of the SCAN functional with inclusion of long-range vdW interactions via a re-parameterized Tkatchenko-Scheffler scheme. Calculations for the S22 molecular database, ice hexamer clusters, and bulk ice Ih indicate that this functional further improves the description of vdW and hydrogen bonding interactions. This work has been supported by the Department of Energy under Grants No. DE-SC0008626.

  8. Long-range interactions in magnetic bilayer above the critical temperature

    Science.gov (United States)

    de Souza, R. M. V.; Pereira, T. A. S.; Godoy, M.; de Arruda, A. S.

    2018-01-01

    In this paper we have studied the stabilization of the long-range order in (z ; x) -plane of two isotropic Heisenberg ferromagnetic monolayers coupled by a short-range exchange interaction (J⊥), by a long range dipole-dipole interactions and a magnetic field. We have applied a magnetic field along of the z-direction to study the thermodynamic properties above the critical temperature. The dispersion relation ω and the magnetization are given as function of dipolar anisotropy parameter defined as Ed =(gμ) 2 S /a3J∥ and for other Hamiltonian parameters, and they are calculated by the double-time Zubarev-Tyablikov Green's functions in the random-phase approximation (RPA). The results show that the system is unstable for values of Ed ≥ 0.012 with external magnetic field ranging between H /J∥ = 0 and 10-3. The instability appears for Ed larger then Edc = 0.0158 with H /J∥ = 10-5, Edc = 0.02885 with H /J∥ = 10-4, and Edc = 0.115 with H /J∥ = 10-3, i.e., a small magnetic field is sufficient to maintain the magnetic order in a greater range of the dipolar interaction.

  9. Long-range interactions, wobbles, and phase defects in chains of model cilia

    Science.gov (United States)

    Brumley, Douglas R.; Bruot, Nicolas; Kotar, Jurij; Goldstein, Raymond E.; Cicuta, Pietro; Polin, Marco

    2016-12-01

    Eukaryotic cilia and flagella are chemo-mechanical oscillators capable of generating long-range coordinated motions known as metachronal waves. Pair synchronization is a fundamental requirement for these collective dynamics, but it is generally not sufficient for collective phase-locking, chiefly due to the effect of long-range interactions. Here we explore experimentally and numerically a minimal model for a ciliated surface: hydrodynamically coupled oscillators rotating above a no-slip plane. Increasing their distance from the wall profoundly affects the global dynamics, due to variations in hydrodynamic interaction range. The array undergoes a transition from a traveling wave to either a steady chevron pattern or one punctuated by periodic phase defects. Within the transition between these regimes the system displays behavior reminiscent of chimera states.

  10. Three-body bound states with zero-range interaction in the Bethe-Salpeter approach

    Science.gov (United States)

    Ydrefors, E.; Alvarenga Nogueira, J. H.; Gigante, V.; Frederico, T.; Karmanov, V. A.

    2017-07-01

    The Bethe-Salpeter equation for three bosons with zero-range interaction is solved for the first time. For comparison the light-front equation is also solved. The input is the two-body scattering length and the outputs are the three-body binding energies, Bethe-Salpeter amplitudes and light-front wave functions. Three different regimes are analyzed: (i) For weak enough two-body interaction the three-body system is unbound. (ii) For stronger two-body interaction a three-body bound state appears. It provides an interesting example of a deeply bound Borromean system. (iii) For even stronger two-body interaction this state becomes unphysical with a negative mass squared. However, another physical (excited) state appears, found previously in light-front calculations. The Bethe-Salpeter approach implicitly incorporates three-body forces of relativistic origin, which are attractive and increase the binding energy.

  11. Long ranged interactions in computer simulations and for quasi-2D systems

    Energy Technology Data Exchange (ETDEWEB)

    Mazars, Martial, E-mail: Martial.Mazars@th.u-psud.f

    2011-03-15

    Taking correctly into account long ranged interactions in molecular simulations of molecular models based on classical atomistic representations are essential to obtain reliable results on model systems and in simulations of biological systems. A lot of numerical methods have been developed to this end; the most important of them are reviewed in this paper. Particular attention is paid to the analytical relations between the methods, this allows comparisons on efficiency and accuracy between them and also to proceed to precise implementations of these techniques. While most of the methods have been developed for Coulomb interactions, we give also some analytical details to apply these methods to screened Coulomb (Yukawa interactions), inverse power law and dipolar interactions. Particular types of systems, the quasi-2D systems, are also considered in this paper. Quasi-2D systems represent a large class of physical systems where the spatial extension in one direction of the space is very small by comparison to the other two. These representations are very useful to describe the properties of interfaces, surfaces, fluids confined in slab geometry, etc. In computer simulations, these systems are studied with partial periodic boundary conditions: periodic boundary conditions are taken in directions where spatial extensions are large and some other boundary conditions are taken in directions with smaller extensions. In this review, we describe also the numerical methods developed to handle long ranged interactions in numerical simulations of quasi-2D systems. The properties of quasi-2D systems depend strongly on interactions between components; more specifically electrostatic and magnetic interactions and interactions with external fields are of particular interest in these systems.

  12. Quantifying Long-Range Interactions and Coherent Structure in Multi-Agent Dynamics.

    Science.gov (United States)

    Cliff, Oliver M; Lizier, Joseph T; Wang, X Rosalind; Wang, Peter; Obst, Oliver; Prokopenko, Mikhail

    2017-01-01

    We develop and apply several novel methods quantifying dynamic multi-agent team interactions. These interactions are detected information-theoretically and captured in two ways: via (i) directed networks (interaction diagrams) representing significant coupled dynamics between pairs of agents, and (ii) state-space plots (coherence diagrams) showing coherent structures in Shannon information dynamics. This model-free analysis relates, on the one hand, the information transfer to responsiveness of the agents and the team, and, on the other hand, the information storage within the team to the team's rigidity and lack of tactical flexibility. The resultant interaction and coherence diagrams reveal implicit interactions, across teams, that may be spatially long-range. The analysis was verified with a statistically significant number of experiments (using simulated football games, produced during RoboCup 2D Simulation League matches), identifying the zones of the most intense competition, the extent and types of interactions, and the correlation between the strength of specific interactions and the results of the matches.

  13. Molecular dynamics simulation of gas models of Lennard-Jones type interactions: Extensivity associated with interaction range and external noise

    Science.gov (United States)

    Kadijani, M. Nouri; Abbasi, H.; Nezamipour, S.

    2017-06-01

    Statistics of a two-dimensional gas model interacting through a Lennard-Jones type potential, is considered. The goal is to examine the extensivity of internal energy in respect to the potential range and external white noise through molecular dynamics simulation. Accordingly a molecular dynamics simulation model is designed that provides reasonable evidence, in this respect. It is shown that for the long range potential the internal energy scales according to non-extensive thermodynamics expectation and the criteria is specified. Besides, for the short range case we demonstrate that the external noise drastically modifies the statistics of gas and makes the internal energy non-extensive. The relation between the non-extensive parameter, q, and the relaxation time and the noise intensity is obtained.

  14. Fast Quantum State Transfer and Entanglement Renormalization Using Long-Range Interactions

    Science.gov (United States)

    Eldredge, Zachary; Gong, Zhe-Xuan; Young, Jeremy T.; Moosavian, Ali Hamed; Foss-Feig, Michael; Gorshkov, Alexey V.

    2017-10-01

    In short-range interacting systems, the speed at which entanglement can be established between two separated points is limited by a constant Lieb-Robinson velocity. Long-range interacting systems are capable of faster entanglement generation, but the degree of the speedup possible is an open question. In this Letter, we present a protocol capable of transferring a quantum state across a distance L in d dimensions using long-range interactions with a strength bounded by 1 /rα. If α interactions in three dimensions.

  15. Boundary Associated Long Noncoding RNA Mediates Long-Range Chromosomal Interactions.

    Directory of Open Access Journals (Sweden)

    Ifeoma Jane Nwigwe

    Full Text Available CCCTC binding factor (CTCF is involved in organizing chromosomes into mega base-sized, topologically associated domains (TADs along with other factors that define sub-TAD organization. CTCF-Cohesin interactions have been shown to be critical for transcription insulation activity as it stabilizes long-range interactions to promote proper gene expression. Previous studies suggest that heterochromatin boundary activity of CTCF may be independent of Cohesin, and there may be additional mechanisms for defining topological domains. Here, we show that a boundary site we previously identified known as CTCF binding site 5 (CBS5 from the homeotic gene cluster A (HOXA locus exhibits robust promoter activity. This promoter activity from the CBS5 boundary element generates a long noncoding RNA that we designate as boundary associated long noncoding RNA-1 (blncRNA1. Functional characterization of this RNA suggests that the transcript stabilizes long-range interactions at the HOXA locus and promotes proper expression of HOXA genes. Additionally, our functional analysis also shows that this RNA is not needed in the stabilization of CTCF-Cohesin interactions however CTCF-Cohesin interactions are critical in the transcription of blncRNA1. Thus, the CTCF-associated boundary element, CBS5, employs both Cohesin and noncoding RNA to establish and maintain topologically associated domains at the HOXA locus.

  16. Tunable-Range, Photon-Mediated Atomic Interactions in Multimode Cavity QED

    Directory of Open Access Journals (Sweden)

    Varun D. Vaidya

    2018-01-01

    Full Text Available Optical cavity QED provides a platform with which to explore quantum many-body physics in driven-dissipative systems. Single-mode cavities provide strong, infinite-range photon-mediated interactions among intracavity atoms. However, these global all-to-all couplings are limiting from the perspective of exploring quantum many-body physics beyond the mean-field approximation. The present work demonstrates that local couplings can be created using multimode cavity QED. This is established through measurements of the threshold of a superradiant, self-organization phase transition versus atomic position. Specifically, we experimentally show that the interference of near-degenerate cavity modes leads to both a strong and tunable-range interaction between Bose-Einstein condensates (BECs trapped within the cavity. We exploit the symmetry of a confocal cavity to measure the interaction between real BECs and their virtual images without unwanted contributions arising from the merger of real BECs. Atom-atom coupling may be tuned from short range to long range. This capability paves the way toward future explorations of exotic, strongly correlated systems such as quantum liquid crystals and driven-dissipative spin glasses.

  17. Tunable-Range, Photon-Mediated Atomic Interactions in Multimode Cavity QED

    Science.gov (United States)

    Vaidya, Varun D.; Guo, Yudan; Kroeze, Ronen M.; Ballantine, Kyle E.; Kollár, Alicia J.; Keeling, Jonathan; Lev, Benjamin L.

    2018-01-01

    Optical cavity QED provides a platform with which to explore quantum many-body physics in driven-dissipative systems. Single-mode cavities provide strong, infinite-range photon-mediated interactions among intracavity atoms. However, these global all-to-all couplings are limiting from the perspective of exploring quantum many-body physics beyond the mean-field approximation. The present work demonstrates that local couplings can be created using multimode cavity QED. This is established through measurements of the threshold of a superradiant, self-organization phase transition versus atomic position. Specifically, we experimentally show that the interference of near-degenerate cavity modes leads to both a strong and tunable-range interaction between Bose-Einstein condensates (BECs) trapped within the cavity. We exploit the symmetry of a confocal cavity to measure the interaction between real BECs and their virtual images without unwanted contributions arising from the merger of real BECs. Atom-atom coupling may be tuned from short range to long range. This capability paves the way toward future explorations of exotic, strongly correlated systems such as quantum liquid crystals and driven-dissipative spin glasses.

  18. Analysing the origin of long-range interactions in proteins using lattice models

    Directory of Open Access Journals (Sweden)

    Unger Ron

    2009-01-01

    Full Text Available Abstract Background Long-range communication is very common in proteins but the physical basis of this phenomenon remains unclear. In order to gain insight into this problem, we decided to explore whether long-range interactions exist in lattice models of proteins. Lattice models of proteins have proven to capture some of the basic properties of real proteins and, thus, can be used for elucidating general principles of protein stability and folding. Results Using a computational version of double-mutant cycle analysis, we show that long-range interactions emerge in lattice models even though they are not an input feature of them. The coupling energy of both short- and long-range pairwise interactions is found to become more positive (destabilizing in a linear fashion with increasing 'contact-frequency', an entropic term that corresponds to the fraction of states in the conformational ensemble of the sequence in which the pair of residues is in contact. A mathematical derivation of the linear dependence of the coupling energy on 'contact-frequency' is provided. Conclusion Our work shows how 'contact-frequency' should be taken into account in attempts to stabilize proteins by introducing (or stabilizing contacts in the native state and/or through 'negative design' of non-native contacts.

  19. Functional renormalization group approach for inhomogeneous one-dimensional Fermi systems with finite-ranged interactions

    Science.gov (United States)

    Weidinger, Lukas; Bauer, Florian; von Delft, Jan

    2017-01-01

    We introduce an equilibrium formulation of the functional renormalization group (fRG) for inhomogeneous systems capable of dealing with spatially finite-ranged interactions. In the general third-order truncated form of fRG, the dependence of the two-particle vertex is described by O (N4) independent variables, where N is the dimension of the single-particle system. In a previous paper [Bauer et al., Phys. Rev. B 89, 045128 (2014), 10.1103/PhysRevB.89.045128], the so-called coupled-ladder approximation (CLA) was introduced and shown to admit a consistent treatment for models with a purely onsite interaction, reducing the vertex to O (N2) independent variables. In this work, we introduce an extended version of this scheme, called the extended coupled ladder approximation (eCLA), which includes a spatially extended feedback between the individual channels, measured by a feedback length L , using O (N2L2) independent variables for the vertex. We apply the eCLA in a static approximation and at zero temperature to three types of one-dimensional model systems, focusing on obtaining the linear response conductance. First, we study a model of a quantum point contact (QPC) with a parabolic barrier top and on-site interactions. In our setup, where the characteristic length lx of the QPC ranges between approximately 4-10 sites, eCLA achieves convergence once L becomes comparable to lx. It also turns out that the additional feedback stabilizes the fRG flow. This enables us, second, to study the geometric crossover between a QPC and a quantum dot, again for a one-dimensional model with on-site interactions. Third, the enlarged feedback also enables the treatment of a finite-ranged interaction extending over up to L sites. Using a simple estimate for the form of such a finite-ranged interaction in a QPC with a parabolic barrier top, we study its effects on the conductance and the density. We find that for low densities and sufficiently large interaction ranges the conductance

  20. Multipole expansion of the retarded interatomic potential energy: induction energy for degenerate ground-state atoms

    NARCIS (Netherlands)

    Michels, M.A.J.; Suttorp, L.G.

    1972-01-01

    The inductive contribution to the retarded interatomic potential energy of two atoms in degenerate ground states is calculated up to all multipole orders on the basis of quantum electrodynamics. The result, which is found to have nonretarded character, is written in such a way as to show the

  1. Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data

    Science.gov (United States)

    Zinoviev, A. N.; Nordlund, K.

    2017-09-01

    The interatomic potential determines the nuclear stopping power in materials. Most ion irradiation simulation models are based on the universal Ziegler-Biersack-Littmark (ZBL) potential (Ziegler et al., 1983), which, however, is an average and hence may not describe the stopping of all ion-material combinations well. Here we consider pair-specific interatomic potentials determined experimentally and by density-functional theory simulations with DMol approach (DMol software, 1997) to choose basic wave functions. The interatomic potentials calculated using the DMol approach demonstrate an unexpectedly good agreement with experimental data. Differences are mainly observed for heavy atom systems, which suggests they can be improved by extending a basis set and more accurately considering the relativistic effects. Experimental data prove that the approach of determining interatomic potentials from quasielastic scattering can be successfully used for modeling collision cascades in ion-solids collisions. The data obtained clearly indicate that the use of any universal potential is limited to internuclear distances R < 7 af (af is the Firsov length).

  2. Thermodynamic instabilities of nuclear matter at finite temperature with finite range effective interactions

    Energy Technology Data Exchange (ETDEWEB)

    Ventura, J.; Polls, A.; Vinas, X.; Pi, M. (Barcelona Univ. (Spain). Dept. de Estructura y Constituyentes de la Materia); Hernandez, S. (Buenos Aires Univ. (Argentina). Dept. de Fisica)

    1992-08-03

    A systematic study of the equation of state for symmetric nuclear matter is performed in the framework of a finite-temperature density dependent Hartree-Fock method using the Gogny finite-range effective interaction. Special attention is devoted to the density and temperature dependence of the single-particle spectrum, the effective mass and the momentum distributions. The liquid-gas phase transition and the spinodal lines are discussed, in connection with the breakup of heated nucleus into small clusters that takes place in medium energy heavy ion reactions. The level density parameter, which has been derived by a low temperature expansion of the internal energy, is also discussed. Comparisons with previous calculations using zero range effective interactions are also made. (orig.).

  3. Charge ordering and long-range interactions in layered transitionmetal oxides: a quasiclassical continuum study

    Energy Technology Data Exchange (ETDEWEB)

    Stojkovic, Branko P.; Yu, Z.G.; Chernyshev, A.L.; Bishop, A.R.; Neto, A.H. Castro; Gronbech-Jensen, Niels

    1999-12-01

    The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF), is studied within a model derived from the spin density wave picture of layered transition metal oxides. A novel numerical approach is developed which allows one to solve the problem at finite hole densities in very large systems (of order hundreds of lattice spacings), albeit in a quasiclassical limit, and to correctly incorporate the long-range part of the Coulomb interaction. The focus is on the problem of charge ordering and the charge-phase diagram: at low temperatures four different phases are found, depending on the strength of the magnetic (dipolar) interaction generated by the spin-wave exchange, and the density of holes. The four phases are the Wigner crystal, diagonal shapes, a grid phase (horizontal-vertical stripe loops) and a glassy-clumped phase. In the presence of both in-plane and out-of-plane charged impurities the stripe ordering is suppressed, although finite stripe segments persist.At finite temperatures multiscale (intermittency) dynamics is found, reminiscent of that in glasses. The dynamics of stripe melting and its implications for experiments is discussed.

  4. Charge ordering and long-range interactions in layered transition metal oxides: A quasiclassical continuum study

    Energy Technology Data Exchange (ETDEWEB)

    Stojkovic, Branko P. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Yu, Z. G. [Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States); Chernyshev, A. L. [Department of Physics, University of California, Riverside, California 92521 (United States); Bishop, A. R. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Castro Neto, A. H. [Department of Physics, University of California, Riverside, California 92521 (United States); Groenbech-Jensen, Niels [Department of Applied Science, University of California, Davis, California 95616 and NERSC, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

    2000-08-15

    The competition between long-range and short-range interactions among holes moving in an antiferromagnet (AF) is studied within a model derived from the spin-density-wave picture of layered transition metal oxides.A novel numerical approach is developed that allows one to solve the problem at finite hole densities in very large systems (of the order of hundreds of lattice spacings), albeit in a quasiclassical limit, and to correctly incorporate the long-range part of the Coulomb interaction. The focus is on the problem of charge ordering and the charge phase diagram: at low temperatures four different phases are found, depending on the strength of the magnetic (dipolar) interaction generated by the spin-wave exchange and the density of holes. The four phases are the Wigner crystal, diagonal stripes, a grid phase (horizontal-vertical stripe loops), and a glassy-clumped phase. In the presence of both in-plane and out-of-plane charged impurities the stripe ordering is suppressed, although finite stripe segments persist. At finite temperatures multiscale (intermittency) dynamics is found, reminiscent of that in glasses. The dynamics of stripe melting and its implications for experiments is discussed. (c) 2000 The American Physical Society.

  5. Long-range interactions between excited helium and alkali-metal atoms

    KAUST Repository

    Zhang, J.-Y.

    2012-12-03

    The dispersion coefficients for the long-range interaction of the first four excited states of He, i.e., He(2 1,3S) and He(2 1,3P), with the low-lying states of the alkali-metal atoms Li, Na, K, and Rb are calculated by summing over the reduced matrix elements of the multipole transition operators. For the interaction between He and Li the uncertainty of the calculations is 0.1–0.5%. For interactions with other alkali-metal atoms the uncertainty is 1–3% in the coefficient C5, 1–5% in the coefficient C6, and 1–10% in the coefficients C8 and C10. The dispersion coefficients Cn for the interaction of He(2 1,3S) and He(2 1,3P) with the ground-state alkali-metal atoms and for the interaction of He(2 1,3S) with the alkali-metal atoms in their first 2P states are presented in this Brief Report. The coefficients for other pairs of atomic states are listed in the Supplemental Material.

  6. Coherent Many-Body Spin Dynamics in a Long-Range Interacting Ising Chain

    Directory of Open Access Journals (Sweden)

    Johannes Zeiher

    2017-12-01

    Full Text Available Coherent many-body quantum dynamics lies at the heart of quantum simulation and quantum computation. Both require coherent evolution in the exponentially large Hilbert space of an interacting many-body system. To date, trapped ions have defined the state of the art in terms of achievable coherence times in interacting spin chains. Here, we establish an alternative platform by reporting on the observation of coherent, fully interaction-driven quantum revivals of the magnetization in Rydberg-dressed Ising spin chains of atoms trapped in an optical lattice. We identify partial many-body revivals at up to about ten times the characteristic time scale set by the interactions. At the same time, single-site-resolved correlation measurements link the magnetization dynamics with interspin correlations appearing at different distances during the evolution. These results mark an enabling step towards the implementation of Rydberg-atom-based quantum annealers, quantum simulations of higher-dimensional complex magnetic Hamiltonians, and itinerant long-range interacting quantum matter.

  7. Coherent Many-Body Spin Dynamics in a Long-Range Interacting Ising Chain

    Science.gov (United States)

    Zeiher, Johannes; Choi, Jae-yoon; Rubio-Abadal, Antonio; Pohl, Thomas; van Bijnen, Rick; Bloch, Immanuel; Gross, Christian

    2017-10-01

    Coherent many-body quantum dynamics lies at the heart of quantum simulation and quantum computation. Both require coherent evolution in the exponentially large Hilbert space of an interacting many-body system. To date, trapped ions have defined the state of the art in terms of achievable coherence times in interacting spin chains. Here, we establish an alternative platform by reporting on the observation of coherent, fully interaction-driven quantum revivals of the magnetization in Rydberg-dressed Ising spin chains of atoms trapped in an optical lattice. We identify partial many-body revivals at up to about ten times the characteristic time scale set by the interactions. At the same time, single-site-resolved correlation measurements link the magnetization dynamics with interspin correlations appearing at different distances during the evolution. These results mark an enabling step towards the implementation of Rydberg-atom-based quantum annealers, quantum simulations of higher-dimensional complex magnetic Hamiltonians, and itinerant long-range interacting quantum matter.

  8. Interplay between short-range correlated disorder and Coulomb interaction in nodal-line semimetals

    Science.gov (United States)

    Wang, Yuxuan; Nandkishore, Rahul M.

    2017-09-01

    In nodal-line semimetals, Coulomb interactions and short-range correlated disorder are both marginal perturbations to the clean noninteracting Hamiltonian. We analyze their interplay using a weak-coupling renormalization group approach. In the clean case, the Coulomb interaction has been found to be marginally irrelevant, leading to Fermi liquid behavior. We extend the analysis to incorporate the effects of disorder. The nodal line structure gives rise to kinematical constraints similar to that for a two-dimensional Fermi surface, which plays a crucial role in the one-loop renormalization of the disorder couplings. For a twofold degenerate nodal loop (Weyl loop), we show that disorder flows to strong coupling along a unique fixed trajectory in the space of symmetry inequivalent disorder couplings. Along this fixed trajectory, all symmetry inequivalent disorder strengths become equal. For a fourfold degenerate nodal loop (Dirac loop), disorder also flows to strong coupling, however, the strengths of symmetry inequivalent disorder couplings remain different. We show that feedback from disorder reverses the sign of the beta function for the Coulomb interaction, causing the Coulomb interaction to flow to strong coupling as well. However, the Coulomb interaction flows to strong coupling asymptotically more slowly than disorder. Extrapolating our results to strong coupling, we conjecture that at low energies nodal line semimetals should be described by a noninteracting nonlinear sigma model. We discuss the relation of our results with possible many-body localization at zero temperatures in such materials.

  9. Universality in the Neutron-^{19}C Scattering Using Finite-Range Separable Interactions

    Science.gov (United States)

    Shalchi, M. A.; Yamashita, M. T.; Hadizadeh, M. R.; Frederico, T.; Tomio, Lauro

    2017-03-01

    We report a study on the low-energy properties of the elastic s-wave scattering of a neutron ( n) in the carbon isotope ^{19}C near the critical condition for the occurrence of an excited Efimov state in the three-body n- n-^{18}C system. For the separation energy of the two halo neutrons in ^{20}C we use the available experimental data. We also investigate to which extent the universal scaling laws, strictly valid in the zero-range limit, will survive when using finite-range interactions. By allowing to vary the n-^{18}C binding energy, a scaling behavior for the real and imaginary parts of the s-wave phase-shift δ _0 is verified, emerging some universal characteristics given by the pole-position of k\\cot (δ _0^R) and effective-range parameters.

  10. An interactive system for creating object models from range data based on simulated annealing

    Energy Technology Data Exchange (ETDEWEB)

    Hoff, W.A.; Hood, F.W.; King, R.H. [Colorado School of Mines, Golden, CO (United States). Center for Robotics and Intelligent Systems

    1997-05-01

    In hazardous applications such as remediation of buried waste and dismantlement of radioactive facilities, robots are an attractive solution. Sensing to recognize and locate objects is a critical need for robotic operations in unstructured environments. An accurate 3-D model of objects in the scene is necessary for efficient high level control of robots. Drawing upon concepts from supervisory control, the authors have developed an interactive system for creating object models from range data, based on simulated annealing. Site modeling is a task that is typically performed using purely manual or autonomous techniques, each of which has inherent strengths and weaknesses. However, an interactive modeling system combines the advantages of both manual and autonomous methods, to create a system that has high operator productivity as well as high flexibility and robustness. The system is unique in that it can work with very sparse range data, tolerate occlusions, and tolerate cluttered scenes. The authors have performed an informal evaluation with four operators on 16 different scenes, and have shown that the interactive system is superior to either manual or automatic methods in terms of task time and accuracy.

  11. The world of long-range interactions: A bird’s eye view

    Science.gov (United States)

    Gupta, Shamik; Ruffo, Stefano

    2017-03-01

    In recent years, studies of long-range interacting (LRI) systems have taken center stage in the arena of statistical mechanics and dynamical system studies, due to new theoretical developments involving tools from as diverse a field as kinetic theory, non-equilibrium statistical mechanics, and large deviation theory, but also due to new and exciting experimental realizations of LRI systems. In the first, introductory, Section 1, we discuss the general features of long-range interactions, emphasizing in particular the main physical phenomenon of non-additivity, which leads to a plethora of distinct effects, both thermodynamic and dynamic, that are not observed with short-range interactions: Ensemble inequivalence, slow relaxation, broken ergodicity. In Section 2, we discuss several physical systems with long-range interactions: mean-field spin systems, self-gravitating systems, Euler equations in two dimensions, Coulomb systems, one-component electron plasma, dipolar systems, free-electron lasers. In Section 3, we discuss the general scenario of dynamical evolution of generic LRI systems. In Section 4, we discuss an illustrative example of LRI systems, the Kardar-Nagel spin system, which involves discrete degrees of freedom, while in Section 5, we discuss a paradigmatic example involving continuous degrees of freedom, the so-called Hamiltonian mean-field (HMF) model. For the former, we demonstrate the effects of ensemble inequivalence and slow relaxation, while for the HMF model, we emphasize in particular the occurrence of the so-called quasistationary states (QSSs) during relaxation towards the Boltzmann-Gibbs equilibrium state. The QSSs are non-equilibrium states with lifetimes that diverge with the system size, so that in the thermodynamic limit, the systems remain trapped in the QSSs, thereby making the latter the effective stationary states. In Section 5, we also discuss an experimental system involving atoms trapped in optical cavities, which may be modelled

  12. The impact range for smooth wall–liquid interactions in nanoconfined liquids

    DEFF Research Database (Denmark)

    Ingebrigtsen, Trond; Dyre, J. C.

    2014-01-01

    Bulk and nanoconfined liquids have very different physics; for instance, nanoconfined liquids show stratification and position-dependent relaxation processes. A number of similarities between bulk and nanoconfined liquids have nevertheless been reported in computer simulations during the last...... decade. Inspired by these observations, we present results from molecular dynamics computer simulations of four nanoconfined liquids (the single-component Lennard-Jones liquid, the Kob–Andersen binary Lennard-Jones mixture, an asymmetric dumbbell model, and the Dzugutov liquid) demonstrating also...... a microscopic similarity between bulk and nanoconfined liquids. The results show that the interaction range for the wall–liquid and liquid–liquid interactions of the nanoconfined liquid is identical to that of the bulk liquid if the liquid is “Roskilde simple” in bulk as well as nanoconfinement, i.e., exhibits...

  13. FFT-based Kronecker product approximation to micromagnetic long-range interactions

    CERN Document Server

    Exl, Lukas; Mauser, Norbert J; Schrefl, Thomas; Stimming, Hans Peter; Suess, Dieter

    2012-01-01

    We derive a Kronecker product approximation for the micromagnetic long range interactions in a collocation framework by means of separable sinc quadrature. Evaluation of this operator for structured tensors (Canonical format, Tucker format, Tensor Trains) scales below linear in the volume size. Based on efficient usage of FFT for structured tensors, we are able to accelerate computations to quasi linear complexity in the number of collocation points used in one dimension. Quadratic convergence of the underlying collocation scheme as well as exponential convergence in the separation rank of the approximations is proved. Numerical experiments on accuracy and complexity confirm the theoretical results.

  14. Interaction of electromagnetic radiation with magnetically functionalized CNT nanocomposite in the subterahertz frequency range

    Energy Technology Data Exchange (ETDEWEB)

    Atdaev, A.; Danilyuk, A. L.; Labunov, V. A.; Prischepa, S. L., E-mail: prischepa@bsuir.by [Belarusian State University of Informatics and Radioelectronics (Belarus); Pavlov, A. A. [Russian Academy of Sciences, Institute of Microelectronics Nanotechnologies (Russian Federation); Basaev, A. S.; Shaman, Yu. P. [SMC Technological Center (Russian Federation)

    2016-12-15

    The interaction of electromagnetic radiation with a magnetically functionalized nanocomposite based on carbon nanotubes (CNTs) is considered using the model of random distribution of ferromagnetic nanoparticles in the carbon matrix characterized by the presence of resistive–inductive–capacitive coupling (contours). The model is based on the representation of the nanocomposite as a system consisting of the CNT matrix, ferromagnetic nanoparticles, and the interfaces between CNTs and nanoparticles. The wide range of possible resonant phenomena caused both by the presence of contours and the properties of the CNT nanocomposite is shown.

  15. Local interactions and global properties of wild, free-ranging stickleback shoals

    OpenAIRE

    Ward, Ashley; Schaerf, Timothy; Herbert-Read, James; Morrell, Lesley; Sumpter, David; Webster, Michael Munro

    2017-01-01

    Funding: Australian Research Council. A.J.W.W. and T.M.S. were supported by a Discovery Project Grant from the Australian Research Council. D.J.T.S. and J.E.H.-R. were supported by a Knut & Alice Wallenberg Foundation Grant. Collective motion describes the global properties of moving groups of animals and the self-organized, coordinated patterns of individual behaviour that produce them. We examined the group-level patterns and local interactions between individuals in wild, free-ranging s...

  16. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ

    Energy Technology Data Exchange (ETDEWEB)

    Koch, E.; Dolfen, A. [Inst. fuer Festkoerperforschung, Forschungszentrum Juelich (Germany); Cano-Cortes, L.; Merino, J. [Univ. Autonona de Madrid (Spain); Behler, J.; Reuter, K. [Fritz-Haber-Inst., Berlin (Germany); Delley, B. [Paul-Scherrer-Inst., Villigen (Switzerland)

    2007-07-01

    We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find that longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling are of importance. Contrary to past belief, these terms do not lead to the formation of a Wigner lattice, but simply broaden the spectral function. We show how this can be understood already in perturbation theory. Moreover we calculate the effect of the nearest neighbor repulsion on the Luttinger parameter. (orig.)

  17. Spin Polarization Spectroscopy of Alkali-Noble Gas Interatomic Potentials

    Science.gov (United States)

    Mironov, Andrey E.; Goldshlag, William; Eden, J. Gary

    2017-06-01

    We report a new laser spectroscopic technique capable of detecting weak state-state interactions in diatomic molecules. Specifically, a weak interaction has been observed between the 6pσ antibonding orbital of the CsXe (B ^2Σ^+_{1/2}) state and a 5dσ MO associated with a 5dΛ (Λ = 0, 1) state. Thermal Cs-rare gas collision pairs are photoexcited by a circularly-polarized optical field having a wavelength within the B ^2Σ^+_{1/2} \\longleftarrow X ^2Σ^+_{1/2} (free\\longleftarrowfree) continuum. Subsequent dissociation of the B ^2Σ^+_{1/2} transient diatomic selectively populates the F= 4, 5 hyperfine levels of the Cs 6p ^2P_{3/2} state, and circularly-polarized (σ^+) amplified spontaneous emission (ASE) is generated on the Cs D_2 line. The dependence of Cs 6p spin polarization on the Cs(6p)-Xe internuclear separation (R), clearly shows an interaction between the CsXe(B ^2Σ^+_{1/2}) state and a 5dΛ (Λ = 0, 1) potential of the diatomic molecule.

  18. Dynamical phase diagram of quantum spin chains with long-range interactions

    Science.gov (United States)

    Halimeh, Jad C.; Zauner-Stauber, Valentin

    2017-10-01

    Using an infinite matrix product state (iMPS) technique based on the time-dependent variational principle (TDVP), we study two major types of dynamical phase transitions (DPT) in the one-dimensional transverse-field Ising model (TFIM) with long-range power-law (∝1 /rα with r interspin distance) interactions out of equilibrium in the thermodynamic limit—DPT-I: based on an order parameter in a (quasi-)steady state, and DPT-II: based on nonanalyticities (cusps) in the Loschmidt-echo return rate. We construct the corresponding rich dynamical phase diagram, while considering different quench initial conditions. We find a nontrivial connection between both types of DPT based on their critical lines. Moreover, and very interestingly, we detect a new DPT-II dynamical phase in a certain range of interaction exponent α , characterized by what we call anomalous cusps that are distinct from the regular cusps usually associated with DPT-II. Our results provide the characterization of experimentally accessible signatures of the dynamical phases studied in this work.

  19. Comment on "Many-body localization in Ising models with random long-range interactions"

    Science.gov (United States)

    Maksymov, Andrii O.; Rahman, Noah; Kapit, Eliot; Burin, Alexander L.

    2017-11-01

    This Comment is dedicated to the investigation of many-body localization in a quantum Ising model with long-range power-law interactions r-α, relevant for a variety of systems ranging from electrons in Anderson insulators to spin excitations in chains of cold atoms. It has earlier been argued [arXiv:cond-mat/0611387 (2005); Phys. Rev. B 91, 094202 (2015), 10.1103/PhysRevB.91.094202] that this model obeys the dimensional constraint suggesting the delocalization of all finite-temperature states in the thermodynamic limit for α ≤2 d in a d -dimensional system. This expectation conflicts with the recent numerical studies of the specific interacting spin model of Li et al. [Phys. Rev. A 94, 063625 (2016), 10.1103/PhysRevA.94.063625]. To resolve this controversy we reexamine the model of Li et al. [Phys. Rev. A 94, 063625 (2016), 10.1103/PhysRevA.94.063625] and demonstrate that the infinite-temperature states there obey the dimensional constraint. The earlier developed scaling theory for the critical system size required for delocalization is extended to small exponents 0 ≤α ≤d . The disagreements between the two works are explained by the nonstandard selection of investigated states in the ordered phase in the work of Li et al. [Phys. Rev. A 94, 063625 (2016)10.1103/PhysRevA.94.063625].

  20. Investigations of Memory, Entanglement, and Long-Range Interactions Using Ultra-Cold Atoms

    Science.gov (United States)

    Dudin, Yaroslav

    2013-05-01

    Long-term storage of quantum information has diverse applications in quantum information science. I have employed ultra-cold rubidium atoms confined in one-dimensional optical lattices to demonstrate entanglement between a light field and a long-lived spin wave, to develop light-shift compensated quantum memories, to create entanglement between a telecom-band light field and a light-shift compensated memory qubit of a 0.1 s lifetime, and to store coherent light pulses with 1/e lifetime of 16 s in a magnetically-compensated lattice augmented by dynamic decoupling. Highly excited Rydberg atoms offer a unique platform for study of strongly correlated systems and quantum information, because of their enormous dipole moments and consequent strong, long-range interactions. I will present experimental studies of single collective Rydberg excitations created in a cold atomic gas including first realization of a Rydberg-atom-based single photon source, measurement of entanglement between a Rydberg spin wave and light, investigations of long-range correlations of strongly interacting Rydberg spin waves, and initial observations of coherent many-body Rabi oscillations between the ground level and a Rydberg level using several hundred cold rubidium atoms.

  1. Observation of long-range tertiary interactions during ligand binding by the TPP riboswitch aptamer.

    Science.gov (United States)

    Duesterberg, Van K; Fischer-Hwang, Irena T; Perez, Christian F; Hogan, Daniel W; Block, Steven M

    2015-12-28

    The thiamine pyrophosphate (TPP) riboswitch is a cis-regulatory element in mRNA that modifies gene expression in response to TPP concentration. Its specificity is dependent upon conformational changes that take place within its aptamer domain. Here, the role of tertiary interactions in ligand binding was studied at the single-molecule level by combined force spectroscopy and Förster resonance energy transfer (smFRET), using an optical trap equipped for simultaneous smFRET. The 'Force-FRET' approach directly probes secondary and tertiary structural changes during folding, including events associated with binding. Concurrent transitions observed in smFRET signals and RNA extension revealed differences in helix-arm orientation between two previously-identified ligand-binding states that had been undetectable by spectroscopy alone. Our results show that the weaker binding state is able to bind to TPP, but is unable to form a tertiary docking interaction that completes the binding process. Long-range tertiary interactions stabilize global riboswitch structure and confer increased ligand specificity.

  2. Range-Separated meta-GGA Functional Designed for Noncovalent Interactions.

    Science.gov (United States)

    Modrzejewski, Marcin; Chałasiński, Grzegorz; Szczęśniak, Małgorzata M

    2014-10-14

    The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange functionals, and dispersion double counting. A new exchange-correlation functional designed for noncovalent interactions is proposed to address these problems. The functional consists of the range-separated PBEsol exchange considered in two variants, pure and hybrid, and the semilocal correlation functional of Modrzejewski et al. (J. Chem. Phys. 2012, 137, 204121) designed with the constraint satisfaction technique to smoothly connect with a dispersion term. Two variants of dispersion correction are appended to the correlation functional: the atom-atom pairwise additive DFT-D3 model and the density-dependent many-body dispersion with self-consistent screening (MBD-rsSCS). From these building blocks, a set of four functionals is created to systematically examine the role of pure versus hybrid exchange and the underlying models for dispersion. The new functional is extensively tested on benchmark sets with diverse nature and size. Truly outstanding performance is demonstrated for water clusters of varying size, ionic hydrogen bonds, and thermochemistry of isodesmic n-alkane fragmentation reactions. The merits of each component of the new functional are discussed.

  3. Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots: Singlet Initial State

    Directory of Open Access Journals (Sweden)

    Cederbaum Lorenz S.

    2013-03-01

    Full Text Available In this paper we investigated the interatomic Coulombic decay (ICD of a resonance singlet state in a model potential for two few-electron semiconductor quantum dots (QDs by means of electron dynamics. We demonstrate that ICD is the major decay process of the resonance for the singlet wave function and compare the total and partial decay widths as a function of the QD separation with that from our previous study on the corresponding triplet states [1].

  4. Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: algorithm and limitations.

    Science.gov (United States)

    Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

    2013-09-28

    Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N(3)) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large

  5. Interatomic scattering in energy dependent photoelectron spectra of Ar clusters

    Energy Technology Data Exchange (ETDEWEB)

    Patanen, M.; Benkoula, S.; Nicolas, C.; Goel, A. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Antonsson, E. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Physikalische und Theoretische Chemie Institut für Chemie und Biochemie, Fachbereich Biologie, Chemie, Pharmazie, Freie Universität Berlin, Takustrasse 3, 14195 Berlin (Germany); Neville, J. J. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2 (Canada); Miron, C., E-mail: Catalin.Miron@synchrotron-soleil.fr [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Extreme Light Infrastructure - Nuclear Physics (ELI-NP), ‘Horia Hulubei’ National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, RO-077125 Măgurele, Jud. Ilfov (Romania)

    2015-09-28

    Soft X-ray photoelectron spectra of Ar 2p levels of atomic argon and argon clusters are recorded over an extended range of photon energies. The Ar 2p intensity ratios between atomic argon and clusters’ surface and bulk components reveal oscillations similar to photoelectron extended X-ray absorption fine structure signal (PEXAFS). We demonstrate here that this technique allows us to analyze separately the PEXAFS signals from surface and bulk sites of free-standing, neutral clusters, revealing a bond contraction at the surface.

  6. Development of an inter-atomic potential for the Pd-H binary system.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A.; Hoyt, Jeffrey John (McMaster University, Hamilton, Ontario, Canada); Leonard, Francois Leonard; Griffin, Joshua D.; Zhou, Xiao Wang

    2007-09-01

    Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.

  7. An improved lattice Boltzmann scheme for multiphase fluid with multi-range interactions

    Energy Technology Data Exchange (ETDEWEB)

    Maquignon, Nicolas; Duchateau, Julien; Roussel, Gilles; Rousselle, François; Renaud, Christophe [Laboratoire Informatique Signal et Image de la Côte d' Opale, 50 rue Ferdinand Buisson, 62100 Calais (France); Université du Littoral Côte d' Opale, 1 place de l' Yser, 59140, Dunkerque (France); Association INNOCOLD, MREI 1, 145 (France)

    2014-10-06

    Modeling of fluids with liquid to gas phase transition has become important for understanding many environmental or industrial processes. Such simulations need new techniques, because traditional solvers are often limited. The Lattice Boltzmann Model (LBM) allows simulate complex fluids, because its mesoscopic nature gives possibility to incorporate additional physics in comparison to usual methods. In this work, an improved lattice Boltzmann model for phase transition flow will be introduced. First, the state of art for Shan and Chen (SC) type of LBM will be reminded. Then, link to real thermodynamics will be established with Maxwell equal areas construction. Convergence to isothermal liquid vapor equilibrium will be shown and discussed. Inclusion of an equation of state for real fluid and better incorporation of force term is presented. Multi-range interactions have been used for SC model, but it hasn't been yet applied to real fluid with non-ideal equation of state. In this work, we evaluate this model when it is applied to real liquid-vapor equilibrium. We show that important differences are found for evaluation of gas density. In order to recover thermodynamic consistency, we use a new scheme for calculation of force term, which is a combination of multi range model and numerical weighting used by Gong and Cheng. We show the superiority of our new model by studying convergence to equilibrium values over a large temperature range. We prove that spurious velocities remaining at equilibrium are decreased.

  8. Sub-Seasonal Predictability And Dynamical Processes: Long-Range Interactions

    Science.gov (United States)

    Brunet, G.

    2016-12-01

    World leading global forecasting systems in 2016 operate with around 20-100 ensemble members and a horizontal resolution in the range 13 to 50km with of order 100 vertical levels. We can currently predict large-scale weather patterns and regime transitions out to a month or more ahead and high-impact events, such as tropical cyclones, out to two weeks ahead. Under certain conditions, even sub-seasonal to seasonal forecasts have some predictive skill. Especially the intra-seasonal variability has a lot more degrees of freedom than seasonal variability and the associated dynamical and physical processes are numerous and complex. As an example research in the last three decades on tropical modes of ocean-atmosphere interaction, like the El Nino/Southern Oscillation (ENSO) oceanic phenomenon and its complex interaction between the large scale tropical atmosphere and organised moist convection, has permitted significant advances in seasonal prediction. Similarly research in the intra-seasonal variability has point out another ocean-atmosphere interaction mode, the Madden-Julian Oscillation (MJO), as an important source of predictability. MJO modulates significantly the mid-latitude intra-seasonal variability through tropical and mid-latitude teleconnections, like the Canadian winter temperature and precipitation. Another example is the two-way link between the MJO and the North Atlantic Oscillation (NAO) modulates significantly weather regimes over Western Europe. Pushing forecast leadtime to sub-seasonal scale will unfold a new landscape of predictability, model uncertainties and ensemble prediction issues. The richness of the sources of predictability associated with these processes could provide increase predictive skill in all seasons and regions. The associated socio-economic benefits are indeed promising to inform reliably the risk of high-impact weather, including tropical cyclones, droughts, floods, heat waves and the waxing and waning of monsoon precipitation

  9. Interaction Models for Common Long-Range Dependence in Asset Prices Volatility

    Science.gov (United States)

    Teyssière, G.

    We consider a class of microeconomic models with interacting agents which replicate the main properties of asset prices time series: non-linearities in levels and common degree of long-memory in the volatilities and co-volatilities of multivariate time series. For these models, long-range dependence in asset price volatility is the consequence of swings in opinions and herding behavior of market participants, which generate switches in the heteroskedastic structure of asset prices. Thus, the observed long-memory in asset prices volatility might be the outcome of a change-point in the conditional variance process, a conclusion supported by a wavelet anaysis of the volatility series. This explains why volatility processes share only the properties of the second moments of long-memory processes, but not the properties of the first moments.

  10. Long-range interactions of excited He atoms with ground-state noble-gas atoms

    KAUST Repository

    Zhang, J.-Y.

    2013-10-09

    The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition operators. The large-n expansions for the sums over the He oscillator strength divided by the corresponding transition energy are presented for these series. Using the expansions, the C6 coefficients for the systems involving He(131,3S) and He(131,3P) are calculated and found to be in good agreement with directly calculated values.

  11. Interactive Theory of Breastfeeding: creation and application of a middle-range theory.

    Science.gov (United States)

    Primo, Cândida Caniçali; Brandão, Marcos Antônio Gomes

    2017-01-01

    To describe a breastfeeding theory based on King's Conceptual System. Theoretical study that used analysis of concept, assertion synthesis, and derivation of theory for the creation of a new theory. King's system components were associated with elements of the breastfeeding process and a middle-range theory was created, which describes, explains, predicts, and prescribes breastfeeding by analyzing factors that precede and affect it, as well as their consequences on the breastfeeding process. The Breastfeeding Interactive Model is abstract enough to be applied in different social, cultural, political, and economic contexts, because it conceptualizes breastfeeding in systemic, dynamic, and procedural aspects. Based on a conceptual model of nursing, it contributes to the scientific construction of the subject; however it can also potentially be applied by other professionals involved in breastfeeding assistance.

  12. CGC/saturation approach for soft interactions at high energy: long range rapidity correlations

    Energy Technology Data Exchange (ETDEWEB)

    Gotsman, E.; Maor, U. [Tel Aviv University, Department of Particle Physics, School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Science, Tel Aviv (Israel); Levin, E. [Tel Aviv University, Department of Particle Physics, School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Science, Tel Aviv (Israel); Universidad Tecnica Federico Santa Maria and Centro Cientifico- Tecnologico de Valparaiso, Departemento de Fisica, Valparaiso (Chile)

    2015-11-15

    In this paper we continue our program to construct a model for high energy soft interactions that is based on the CGC/saturation approach. The main result of this paper is that we have discovered a mechanism that leads to large long range rapidity correlations and results in large values of the correlation function R(y{sub 1}, y{sub 2}) ≥ 1, which is independent of y{sub 1} and y{sub 2}. Such a behavior of the correlation function provides strong support for the idea that at high energies the system of partons that is produced is not only dense but also has strong attractive forces acting between the partons. (orig.)

  13. Long-range pseudoknot interactions dictate the regulatory response in the tetrahydrofolate riboswitch

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Lili; Ishibe-Murakami, Satoko; Patel, Dinshaw J.; Serganov, Alexander (MSKCC)

    2011-09-15

    Tetrahydrofolate (THF), a biologically active form of the vitamin folate (B{sub 9}), is an essential cofactor in one-carbon transfer reactions. In bacteria, expression of folate-related genes is controlled by feedback modulation in response to specific binding of THF and related compounds to a riboswitch. Here, we present the X-ray structures of the THF-sensing domain from the Eubacterium siraeum riboswitch in the ligand-bound and unbound states. The structure reveals an 'inverted' three-way junctional architecture, most unusual for riboswitches, with the junction located far from the regulatory helix P1 and not directly participating in helix P1 formation. Instead, the three-way junction, stabilized by binding to the ligand, aligns the riboswitch stems for long-range tertiary pseudoknot interactions that contribute to the organization of helix P1 and therefore stipulate the regulatory response of the riboswitch. The pterin moiety of the ligand docks in a semiopen pocket adjacent to the junction, where it forms specific hydrogen bonds with two moderately conserved pyrimidines. The aminobenzoate moiety stacks on a guanine base, whereas the glutamate moiety does not appear to make strong interactions with the RNA. In contrast to other riboswitches, these findings demonstrate that the THF riboswitch uses a limited number of available determinants for ligand recognition. Given that modern antibiotics target folate metabolism, the THF riboswitch structure provides insights on mechanistic aspects of riboswitch function and may help in manipulating THF levels in pathogenic bacteria

  14. Dynamics and thermodynamics of systems with long-range dipole-type interactions.

    Science.gov (United States)

    Atenas, Boris; Curilef, Sergio

    2017-02-01

    A Hamiltonian mean field model, where the potential is inspired by dipole-dipole interactions, is proposed to characterize the behavior of systems with long-range interactions. The dynamics of the system remains in quasistationary states before arriving at equilibrium. The equilibrium is analytically derived from the canonical ensemble and coincides with that obtained from molecular dynamics simulations (microcanonical ensemble) at only long time scales. The dynamics of the system is characterized by the behavior of the mean value of the kinetic energy. The significance of the results, compared to others in the recent literature, is that two plateaus sequentially emerge in the evolution of the model under the special considerations of the initial conditions and systems of finite size. The first plateau decays to a different second one before the system reaches equilibrium, but the dynamics of the system is expected to have only one plateau when the thermodynamics limit is reached because the difference between them tends to disappear as N tends to infinity. Hence, the first plateau is a type of quasistationary state the lifetime of which depends on a power law of N and the second seems to be a true quasistationary state as reported in the literature. We characterize the general behavior of the model according to its dynamics and thermodynamics.

  15. Earthquake simulations with time-dependent nucleation and long-range interactions

    Directory of Open Access Journals (Sweden)

    J. H. Dieterich

    1995-01-01

    Full Text Available A model for rapid simulation of earthquake sequences is introduced which incorporates long-range elastic interactions among fault elements and time-dependent earthquake nucleation inferred from experimentally derived rate- and state-dependent fault constitutive properties. The model consists of a planar two-dimensional fault surface which is periodic in both the x- and y-directions. Elastic interactions among fault elements are represented by an array of elastic dislocations. Approximate solutions for earthquake nucleation and dynamics of earthquake slip are introduced which permit computations to proceed in steps that are determined by the transitions from one sliding state to the next. The transition-driven time stepping and avoidance of systems of simultaneous equations permit rapid simulation of large sequences of earthquake events on computers of modest capacity, while preserving characteristics of the nucleation and rupture propagation processes evident in more detailed models. Earthquakes simulated with this model reproduce many of the observed spatial and temporal characteristics of clustering phenomena including foreshock and aftershock sequences. Clustering arises because the time dependence of the nucleation process is highly sensitive to stress perturbations caused by nearby earthquakes. Rate of earthquake activity following a prior earthquake decays according to Omori's aftershock decay law and falls off with distance.

  16. Research on three-phase traffic flow modeling based on interaction range

    Science.gov (United States)

    Zeng, Jun-Wei; Yang, Xu-Gang; Qian, Yong-Sheng; Wei, Xu-Ting

    2017-12-01

    On the basis of the multiple velocity difference effect (MVDE) model and under short-range interaction, a new three-phase traffic flow model (S-MVDE) is proposed through careful consideration of the influence of the relationship between the speeds of the two adjacent cars on the running state of the rear car. The random slowing rule in the MVDE model is modified in order to emphasize the influence of vehicle interaction between two vehicles on the probability of vehicles’ deceleration. A single-lane model which without bottleneck structure under periodic boundary conditions is simulated, and it is proved that the traffic flow simulated by S-MVDE model will generate the synchronous flow of three-phase traffic theory. Under the open boundary, the model is expanded by adding an on-ramp, the congestion pattern caused by the bottleneck is simulated at different main road flow rates and on-ramp flow rates, which is compared with the traffic congestion pattern observed by Kerner et al. and it is found that the results are consistent with the congestion characteristics in the three-phase traffic flow theory.

  17. Interactive drivers of activity in a free-ranging estuarine predator.

    Directory of Open Access Journals (Sweden)

    Matthew D Taylor

    Full Text Available Animal activity patterns evolve as an optimal balance between energy use, energy acquisition, and predation risk, so understanding how animals partition activity relative to extrinsic environmental fluctuations is central to understanding their ecology, biology and physiology. Here we use accelerometry to examine the degree to which activity patterns of an estuarine teleost predator are driven by a series of rhythmic and arrhythmic environmental fluctuations. We implanted free-ranging bream Acanthopagrus australis with acoustic transmitters that measured bi-axial acceleration and pressure (depth, and simultaneously monitored a series of environmental variables (photosynthetically active radiation, tidal height, temperature, turbidity, and lunar phase for a period of approximately four months. Linear modeling showed an interaction between fish activity, light level and tidal height; with activity rates also negatively correlated with fish depth. These patterns highlight the relatively-complex trade-offs that are required to persist in highly variable environments. This study demonstrates how novel acoustic sensor tags can reveal interactive links between environmental cycles and animal behavior.

  18. Interaction of a relativistic electron beam with radiation in the THz frequency range

    Science.gov (United States)

    Sung, Chieh

    The ability to generate a train of microbunches that are only typically tens of femtosecond wide and are separated by a picosecond is a topic of contemporary interest in the field of free electron lasers and plasma based accelerators. Moreover the usefulness of the high gradients present in plasma accelerators will depend on the ability to obtain mono-energetic relativistic electrons. This means that in addition to being prebunched on a scale shorter than the plasma wavelength the externally injected electron beam must be phase-locked to the accelerating plasma wave structure. In this thesis we investigate two techniques, Free Electron Laser interaction (FEL) and the Inverse Free Electron Laser interaction (IFEL), by which a medium energy electron beam can be prebunched into a series of microbunches with the same periodicity as a plasma wave and is phase locked to it. Using full-scale, 3-D simulations we show in this thesis that when a relativistic electron beam and an electromagnetic wave propagate collinearly through a magnetic undulator, FEL and IFEL interactions have the capability to form electron microbunches with periodicity 300-100 mum (1-3 THz range), which contain 50% of electrons within a small fraction of the ponderomotive buckets. Such a bunched beam is suitable for injection into plasma densities in the range 1016-1017 cm-3, respectively. Microbunching using the FEL mechanism requires a narrowband THz radiation source to act as a seed whereas the IFEL mechanism requires, in addition, such a source to be high power. In this thesis the generation of THz radiation in the Neptune Laboratory by mixing of two CO2 laser lines in a non-collinearly phase matched GaAs at room temperature is described A high-power THz pulse with up to 2 MW of peak power in a 250 ps pulse was generated using a TW class CO2 laser pulse. Such high power THz radiation is needed for the IFEL approach to microbunching. We also produced a high repetition rate THz source tunable in the

  19. Study for online range monitoring with the interaction vertex imaging method

    Science.gov (United States)

    Finck, Ch; Karakaya, Y.; Reithinger, V.; Rescigno, R.; Baudot, J.; Constanzo, J.; Juliani, D.; Krimmer, J.; Rinaldi, I.; Rousseau, M.; Testa, E.; Vanstalle, M.; Ray, C.

    2017-12-01

    Ion beam therapy enables a highly accurate dose conformation delivery to the tumor due to the finite range of charged ions in matter (i.e. Bragg peak (BP)). Consequently, the dose profile is very sensitive to patients anatomical changes as well as minor mispositioning, and so it requires improved dose control techniques. Proton interaction vertex imaging (IVI) could offer an online range control in carbon ion therapy. In this paper, a statistical method was used to study the sensitivity of the IVI technique on experimental data obtained from the Heidelberg Ion-Beam Therapy Center. The vertices of secondary protons were reconstructed with pixelized silicon detectors. The statistical study used the χ2 test of the reconstructed vertex distributions for a given displacement of the BP position as a function of the impinging carbon ions. Different phantom configurations were used with or without bone equivalent tissue and air inserts. The inflection points in the fall-off region of the longitudinal vertex distribution were computed using different methods, while the relation with the BP position was established. In the present setup, the resolution of the BP position was about 4–5 mm in the homogeneous phantom under clinical conditions (106 incident carbon ions). Our results show that the IVI method could therefore monitor the BP position with a promising resolution in clinical conditions.

  20. Fast methods for long-range interactions in complex systems. Lecture notes

    Energy Technology Data Exchange (ETDEWEB)

    Sutmann, Godehard; Gibbon, Paul; Lippert, Thomas (eds.)

    2011-10-13

    Parallel computing and computer simulations of complex particle systems including charges have an ever increasing impact in a broad range of fields in the physical sciences, e.g. in astrophysics, statistical physics, plasma physics, material sciences, physical chemistry, and biophysics. The present summer school, funded by the German Heraeus-Foundation, took place at the Juelich Supercomputing Centre from 6 - 10 September 2010. The focus was on providing an introduction and overview over different methods, algorithms and new trends for the computational treatment of long-range interactions in particle systems. The Lecture Notes contain an introduction into particle simulation, as well as five different fast methods, i.e. the Fast Multipole Method, Barnes-Hut Tree Method, Multigrid, FFT based methods, and Fast Summation using the non-equidistant FFT. In addition to introducing the methods, efficient parallelization of the methods is presented in detail. This publication was edited at the Juelich Supercomputing Centre (JSC) which is an integral part of the Institute for Advanced Simulation (IAS). The IAS combines the Juelich simulation sciences and the supercomputer facility in one organizational unit. It includes those parts of the scientific institutes at Forschungszentrum Juelich which use simulation on supercomputers as their main research methodology. (orig.)

  1. Upper and lower critical decay exponents of Ising ferromagnets with long-range interaction.

    Science.gov (United States)

    Horita, Toshiki; Suwa, Hidemaro; Todo, Synge

    2017-01-01

    We investigate the universality class of the finite-temperature phase transition of the two-dimensional Ising model with the algebraically decaying ferromagnetic long-range interaction, J_{ij}=|r[over ⃗]_{i}-r[over ⃗]_{j}|^{-(d+σ)}, where d (=2) is the dimension of the system and σ is the decay exponent, by means of the order-N cluster-algorithm Monte Carlo method. In particular, we focus on the upper and lower critical decay exponents, the boundaries between the mean-field-universality, intermediate, and short-range-universality regimes. At the critical decay exponents, it is found that the standard Binder ratio of magnetization at the critical temperature exhibits extremely slow convergence as a function of the system size. We propose more effective physical quantities, namely the combined Binder ratio and the self-combined Binder ratio, both of which cancel the leading finite-size corrections of the conventional Binder ratio. Utilizing these techniques, we clearly demonstrate that in two dimensions, the lower and upper critical decay exponents are σ=1 and 7/4, respectively, contrary to the recent Monte Carlo and renormalization-group studies [M. Picco, arXiv:1207.1018; T. Blanchard et al., Europhys. Lett. 101, 56003 (2013)EULEEJ0295-507510.1209/0295-5075/101/56003].

  2. Increased persistence via asynchrony in oscillating ecological populations with long-range interaction

    Science.gov (United States)

    Gupta, Anubhav; Banerjee, Tanmoy; Dutta, Partha Sharathi

    2017-10-01

    Understanding the influence of the structure of a dispersal network on the species persistence and modeling a realistic species dispersal in nature are two central issues in spatial ecology. A realistic dispersal structure which favors the persistence of interacting ecological systems was studied [M. D. Holland and A. Hastings, Nature (London) 456, 792 (2008), 10.1038/nature07395], where it was shown that a randomization of the structure of a dispersal network in a metapopulation model of prey and predator increases the species persistence via clustering, prolonged transient dynamics, and amplitudes of population fluctuations. In this paper, by contrast, we show that a deterministic network topology in a metapopulation can also favor asynchrony and prolonged transient dynamics if species dispersal obeys a long-range interaction governed by a distance-dependent power law. To explore the effects of power-law coupling, we take a realistic ecological model, namely, the Rosenzweig-MacArthur model in each patch (node) of the network of oscillators, and show that the coupled system is driven from synchrony to asynchrony with an increase in the power-law exponent. Moreover, to understand the relationship between species persistence and variations in power-law exponent, we compute a correlation coefficient to characterize cluster formation, a synchrony order parameter, and median predator amplitude. We further show that smaller metapopulations with fewer patches are more vulnerable to extinction as compared to larger metapopulations with a higher number of patches. We believe that the present work improves our understanding of the interconnection between the random network and the deterministic network in theoretical ecology.

  3. Long-range interactions in mammalian platelet aggregation. I. Evidence from kinetic studies in brownian diffusion.

    Science.gov (United States)

    Longmire, K.; Frojmovic, M.

    1990-01-01

    The Smoluchowski theory describing aggregation in suspensions of spherical colloidal particles due to Brownian diffusion-controlled two-body collisions, was used to obtain collision efficiencies, alpha B, for adenosine diphosphate (ADP)-induced platelet aggregation in citrated platelet-rich plasma (PRP) from humans, dogs, and rabbits. For these diffusion studies, PRP was stirred with 10 microM ADP for 0.5 s, then kept nonstirred at 37 degrees C for varying times before fixation; the percent aggregation was computed from the decrease in particle concentration with time measured with a resistive particle counter. Up to 20% of rabbit platelets formed microaggregates within 60 s of ADP addition to such nonstirred suspensions, corresponding to mean alpha B values of approximately 0.9. However, human and dog platelets aggregated approximately 10 times and 2-3 times faster than rabbit platelets within the first 60 s of ADP addition, corresponding to alpha B approximately 8 and 2, respectively. These high alpha B (much greater than 1) for human platelets were independent of initial platelet count and were equally observed with the calcium ionophore A23187 as activator. In about one-third of human, dog, or rabbit PRP, comparable and lower values of alpha B (less than 0.5) were obtained for a slower second phase of aggregation seen for the nonstirred PRP over 60-300 s post ADP-addition. Platelet aggregability in continually stirred PRP was distinct from that observed in Brownian diffusion (nonstirred) because comparable aggregation was observed for all three species' stirred PRP, whereas greater than 3-8 times more ADP is required to yield 50% of maximal rates of aggregation for nonstirred than for stirred PRP. The above results point to the existence of long-range interactions mediating platelet aggregation in Brownian diffusion-controlled platelet collisions which varies according to human > dog > rabbit platelets. The roles for platelet pseudopods and adhesive sites in

  4. Interatomic Lennard-Jones potentials of linear and branched alkanes calibrated by Gibbs ensemble simulations for vapor-liquid equilibria

    Science.gov (United States)

    Chang, Jaeeon; Sandler, Stanley I.

    2004-10-01

    We propose Lennard-Jones potential parameters for interatomic interactions of linear and branched alkanes based on matching the results of Gibbs ensemble simulations of vapor-liquid equilibria to experimental data. The alkane model is similar as in the OPLS-AA [W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996)], but multiple atom types for carbon based on the number of covalently bonded hydrogen atoms are necessary to accurately reproduce liquid densities and enthalpies of vaporization with the errors of 2.1% and 3.3%, respectively, for hydrocarbons of various chain lengths and structures. We find that the attraction energies of the carbon atoms are almost proportional to the number of covalent hydrogen atoms with each increasing the carbon energy parameter by ≈0.033 kcal/mol. Though the present force field outperforms the OPLS-AA force field for alkanes we studied, systematic deviations for vapor pressures are still observed with errors of 15%-30%, and critical temperatures are slightly underestimated. We think that these shortcomings are probably due to the inadequacy of the two-parameter Lennard-Jones potential, and especially its behavior at short distances.

  5. Anharmonic correlated Debye model high-order expanded interatomic effective potential and Debye-Waller factors of bcc crystals

    Energy Technology Data Exchange (ETDEWEB)

    Van Hung, Nguyen, E-mail: hungnv@vnu.edu.vn [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Hue, Trinh Thi [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Khoa, Ha Dang [School of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi (Viet Nam); Vuong, Dinh Quoc [Quang Ninh Education & Training Department, Nguyen Van Cu, Ha Long, Quang Ninh (Viet Nam)

    2016-12-15

    High-order expanded interatomic effective potential and Debye-Waller factors (DWFs) for local vibrational amplitudes in X-ray absorption fine structure (XAFS) of bcc crystals have been studied based on the anharmonic correlated Debye model. DWFs are presented in terms of cumulant expansion up to the fourth order and the many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contribution approach used in the derivations of the anharmonic effective potential and XAFS cumulants where Morse potential is assumed to describe the single-pair atomic interaction. Analytical expressions for the dispersion relation, correlated Debye frequency and temperature and four first temperature-dependent XAFS cumulants have been derived based on the many-body perturbation approach. Thermodynamic properties and anharmonic effects in XAFS of bcc crystals described by the obtained cumulants have been in detail discussed. The advantage and efficiency of the present theory are illustrated by good agreement of the numerical results for Mo, Fe and W with experiment.

  6. Free-ranging dogs prefer petting over food in repeated interactions with unfamiliar humans.

    Science.gov (United States)

    Bhattacharjee, Debottam; Sau, Shubhra; Das, Jayjit; Bhadra, Anindita

    2017-12-15

    Dogs ( Canis lupus familiaris ) are the first species to have been domesticated and, unlike other domesticated species, they have developed a special bond with their owners. The ability to respond to human gestures and language, and the hypersocial behaviours of dogs are considered key factors that have led them to become man's best friend. Free-ranging dogs provide an excellent model system for understanding the dog-human relationship in various social contexts. In India, free-ranging dogs occur in all possible human habitations. They scavenge among garbage, beg for food from humans, give birth in dens close to human habitations, and establish social bonds with people. However, there is ample dog-human conflict on the streets, leading to morbidity and mortality of dogs. Hence, the ability to assess an unfamiliar human before establishing physical contact could be adaptive for dogs, especially in the urban environment. We tested a total of 103 adult dogs to investigate their response to immediate social and long-term food and social rewards. The dogs were provided a choice of obtaining food either from an experimenter's hand or the ground. The dogs avoided making physical contact with the unfamiliar human. While immediate social reward was not effective in changing this response, the long-term test showed a strong effect of social contact. Our results revealed that these dogs tend to build trust based on affection, not food. This study provides significant insights into the dynamics of dog-human interactions on the streets and subsequent changes in behaviour of dogs through the process of learning. © 2017. Published by The Company of Biologists Ltd.

  7. Gelation of anisotropic silica colloids with thermoreversible short-range interactions

    Science.gov (United States)

    Murphy, Ryan; Wagner, Norman

    Colloidal suspensions containing anisotropic particles are widely used in particle-based technologies including pharmaceuticals, consumer products, and coatings. The rheological properties of colloidal suspensions are known to be affected by particle shape; however, the combined influence of particle shape and attraction strength is not quantitatively understood for dynamic arrest transitions such as gelation. A model system of anisotropic silica colloids with thermoreversible, short-range attractions was developed to quantify the effect of particle shape and attractions on the gelation behavior. This tunable model system aims to map a fundamental state diagram for anisotropic particle suspensions as a function of particle shape, volume fraction, and interaction strength. Macroscopic rheological properties of thermoreversible gels were explored to determine the influence of particle shape on the gel transition. Neutron and x-ray scattering methods further probed the underlying fluid and gel microstructure at various temperatures, volume fractions, and aspect ratios. Linking these fundamental macroscopic and microscopic measurements will provide practical insight into particle technologies and manufacturing processes containing anisotropic colloidal suspensions.

  8. Window for Efimov physics for few-body systems with finite-range interactions

    Science.gov (United States)

    E Rasmussen, S.; Jensen, A. S.; Fedorov, D. V.

    2018-01-01

    We investigate the two lowest-lying weakly bound states of N≤slant 8 bosons as functions of the strength of two-body Gaussian interactions. We observe the limit for validity of Efimov physics. We calculate energies and second radial moments as functions of scattering length. For identical bosons we find that two (N-1)-body states appear before the N-body ground states become bound. This pattern ceases to exist for N≥slant 7 where the size of the ground state becomes smaller than the range of the two-body potential. All mean-square-radii for N≥slant 4 remain finite at the threshold of zero binding, where they vary as {(N-1)}p with p=-3/2,-3 for ground and excited states, respectively. Decreasing the mass of one particle we find stronger binding and smaller radii. The identical particles form a symmetric system, while the lighter particle is further away in the ground states. In the excited states we find the identical bosons either surrounded or surrounding the light particle for few or many bosons, respectively. We demonstrate that the first excited states for all strengths resemble two-body halos of one particle weakly bound to a dense N-body system for N = 3, 4. This structure ceases to exist for N≥slant 5.

  9. Local interactions and global properties of wild, free-ranging stickleback shoals.

    Science.gov (United States)

    Ward, Ashley J W; Schaerf, Timothy M; Herbert-Read, James E; Morrell, Lesley; Sumpter, David J T; Webster, Mike M

    2017-07-01

    Collective motion describes the global properties of moving groups of animals and the self-organized, coordinated patterns of individual behaviour that produce them. We examined the group-level patterns and local interactions between individuals in wild, free-ranging shoals of three-spine sticklebacks, Gasterosteus aculeatus. Our data reveal that the highest frequencies of near-neighbour encounters occur at between one and two body lengths from a focal fish, with the peak frequency alongside a focal individual. Fish also show the highest alignment with these laterally placed individuals, and generally with animals in front of themselves. Furthermore, fish are more closely matched in size, speed and orientation to their near neighbours than to more distant neighbours, indicating local organization within groups. Among the group-level properties reported here, we find that polarization is strongly influenced by group speed, but also the variation in speed among individuals and the nearest neighbour distances of group members. While we find no relationship between group order and group size, we do find that larger groups tend to have lower nearest neighbour distances, which in turn may be important in maintaining group order.

  10. The spectrum of the torus profile to a geometric variational problem with long range interaction

    Science.gov (United States)

    Ren, Xiaofeng; Wei, Juncheng

    2017-08-01

    The profile problem for the Ohta-Kawasaki diblock copolymer theory is a geometric variational problem. The energy functional is defined on sets in R3 of prescribed volume and the energy of an admissible set is its perimeter plus a long range interaction term related to the Newtonian potential of the set. This problem admits a solution, called a torus profile, that is a set enclosed by an approximate torus of the major radius 1 and the minor radius q. The torus profile is both axially symmetric about the z axis and reflexively symmetric about the xy-plane. There is a way to set up the profile problem in a function space as a partial differential-integro equation. The linearized operator L of the problem at the torus profile is decomposed into a family of linear ordinary differential-integro operators Lm where the index m = 0 , 1 , 2 , … is called a mode. The spectrum of L is the union of the spectra of the Lm's. It is proved that for each m, when q is sufficiently small, Lm is positive definite. (0 is an eigenvalue for both L0 and L1, due to the translation and rotation invariance.) As q tends to 0, more and more Lm's become positive definite. However no matter how small q is, there is always a mode m of which Lm has a negative eigenvalue. This mode grows to infinity like q - 3 / 4 as q → 0.

  11. Short-range order structure and effective pair-interaction energy in Ni-Si alloys

    Energy Technology Data Exchange (ETDEWEB)

    Hasegawa, Takumi [Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Kita-ku, Sapporo 060-8628 (Japan); Hitachi, Ltd., Shinmachi Ome-shi, Tokyo 198-8512 (Japan); Osaka, Keiichi [Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Kita-ku, Sapporo 060-8628 (Japan); Industrial Application Division, Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)], E-mail: k-osaka@spring8.or.jp; Takama, Toshihiko [Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Kita-ku, Sapporo 060-8628 (Japan); Chen, Haydn [Department of Physics and Materials Science, City University of Hong Kong, Kowloon, Hong Kong (China)

    2007-09-15

    The diffuse X-ray scattering from single crystals of Ni - 11.3 at.% Si and 12.3 at.% Si, both aged at 1293 K followed by a water quench, was measured at room temperature. The measured diffuse intensities were analyzed to determine the Warren-Cowley atomic short-range order (SRO) parameters {alpha}{sub lmn}. The 17 values of {alpha}{sub lmn} obtained were fitted in a 5 x 10{sup 5} atom model crystal to simulate the SRO. It was found that the C16 and the C17 configurations are significantly enhanced in comparison to a random crystal. The pair-interaction energies V{sub lmn} were obtained using an inverse Monte Carlo method from the {alpha}{sub lmn} parameters. Assuming that V{sub lmn} are independent of temperature, the {alpha}{sub lmn} were calculated as a function of temperature on the basis of the Monte Carlo simulation. The curves of {alpha}{sub lmn} for 11.3 at.% Si showed a knee point at 1262 (19) K and for 12.3 at.% Si at 1325 (11) K. Both temperatures are higher by about 100 K than those of the (fcc/fcc + L1{sub 2}) phase boundary in an equilibrium phase diagram.

  12. Scaling and universality in two dimensions: three-body bound states with short-ranged interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bellotti, F F; Frederico, T [Instituto Tecnologico de Aeronautica, DCTA, 12.228-900 Sao Jose dos Campos, SP (Brazil); Yamashita, M T [Instituto de Fisica Teorica, UNESP-Univ Estadual Paulista, CP 70532-2, CEP 01156-970, Sao Paulo, SP (Brazil); Fedorov, D V; Jensen, A S; Zinner, N T, E-mail: zinner@phys.au.dk [Department of Physics and Astronomy-Aarhus University, Ny Munkegade, bygn. 1520, DK-8000 Arhus C (Denmark)

    2011-10-28

    The momentum space zero-range model is used to investigate universal properties of three interacting particles confined to two dimensions. The pertinent equations are first formulated for a system of two identical and one distinct particle and the two different two-body subsystems are characterized by two-body energies and masses. The three-body energy in units of one of the two-body energies is a universal function of the other two-body energy and the mass ratio. We derive convenient analytical formulae for calculations of the three-body energy as a function of these two independent parameters and exhibit the results as universal curves. In particular, we show that the three-body system can have any number of stable bound states. When the mass ratio of the distinct to identical particles is greater than 0.22, we find that at most two stable bound states exist, while for two heavy and one light mass an increasing number of bound states is possible. The specific number of stable bound states depends on the ratio of two-body bound state energies and on the mass ratio, and we map out an energy-mass phase diagram of the number of stable bound states. Realizable systems of both fermions and bosons are discussed in this framework.

  13. Lattice Model of Fractional Gradient and Integral Elasticity: Long-Range Interaction of Grunwald-Letnikov-Riesz Type

    OpenAIRE

    Tarasov, Vasily E.

    2015-01-01

    Lattice model with long-range interaction of power-law type that is connected with difference of non-integer order is suggested. The continuous limit maps the equations of motion of lattice particles into continuum equations with fractional Grunwald-Letnikov-Riesz derivatives. The suggested continuum equations describe fractional generalizations of the gradient and integral elasticity. The proposed type of long-range interaction allows us to have united approach to describe of lattice models ...

  14. Quantum dynamics of long-range interacting systems using the positive-P and gauge-P representations

    OpenAIRE

    Wüster, S.; Corney, J. F.; Rost, J. M.; Deuar, P.

    2017-01-01

    We provide the necessary framework for carrying out stochastic positive-P and gauge-P simulations of bosonic systems with long range interactions. In these approaches, the quantum evolution is sampled by trajectories in phase space, allowing calculation of correlations without truncation of the Hilbert space or other approximations to the quantum state. The main drawback is that the simulation time is limited by noise arising from interactions. We show that the long-range character of these i...

  15. Control of strength and stability of emulsion-gels by a combination of long- and short-range interactions

    NARCIS (Netherlands)

    Blijdenstein, T.B.J.; Hendriks, W.P.G.; Linden, van der E.; Vliet, van T.; Aken, van G.A.

    2003-01-01

    This paper discusses the change in phase behavior and mechanical properties of oil-in-water emulsion gels brought about by variation of long- and short-range attractive interactions. The model system studied consisted of oil droplets stabilized by the protein -lactoglobulin (-lg). A long-range

  16. Development of an empirical interatomic potential for the Ag–Ti system

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ying, E-mail: y.zhou3@lboro.ac.uk [Department of Mathematical Sciences, Loughborough University, Leicestershire LE11 3TU (United Kingdom); Smith, Roger [Department of Mathematical Sciences, Loughborough University, Leicestershire LE11 3TU (United Kingdom); Kenny, Steven D. [Department of Materials, Loughborough University, Leicestershire LE11 3TU (United Kingdom); Lloyd, Adam L. [Department of Mathematical Sciences, Loughborough University, Leicestershire LE11 3TU (United Kingdom)

    2017-02-15

    Highlights: • A new modified embedded-atom method interatomic potential for Ag and Ti was developed. • Binding energies for various configurations were calculated using SIESTA and were used as the fitting target. • Two mixing rules for the embedded-atom method based on the same elemental potentials were also investigated. • The results showed that the MEAM with the optimised parameters gives the best agreement to the DFT results. - Abstract: Two interatomic potential mixing rules for the Ti–Ag system were investigated based on the embedded-atom method (EAM) elemental potentials. First principles calculations were performed using SIESTA for various configurations of the Ti–Ag system to see which model best fitted the ab initio results. The results showed that the surface energies, especially that of Ti, were not well fitted by either model and the surface binding energies differed from the ab initio calculations. As a result, the modified embedded-atom method (MEAM) was investigated. In contrast to the other models, surface energies for pure Ti calculated by MEAM were in good agreement with the experimental data and the ab initio results. The MEAM mixing rule was used to investigate Ag ad-atoms on Ti and Ti ad-atoms on Ag. The results showed good agreement with SIESTA after parameter optimisation.

  17. A KIM-compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon

    CERN Document Server

    Wen, Mingjian; Brommer, Peter; Elliott, Ryan S; Sethna, James P; Tadmor, Ellad B

    2016-01-01

    Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results crucially depend on the quality of the potential being used. Force matching is a method aimed at constructing reliable and transferable interatomic potentials by matching the forces computed by the potential as closely as possible, with those obtained from first principles calculations. The potfit program is an implementation of the force-matching method that optimizes the potential parameters using a global minimization algorithm followed by a local minimization polish. We extended potfit in two ways. First, we adapted the code to be compliant with the KIM Application Programming Interface (API) standard (part of the Knowledgebase of Interatomic Models Project). This makes it possible to use potfit to fit many KIM potential models, not just those prebuilt into the potfit code. Second, we incorporated the geodesic Levenberg--Marquardt...

  18. Coherent Many-Body Spin Dynamics in a Long-Range Interacting Ising Chain

    DEFF Research Database (Denmark)

    Zeiher, Johannes; Choi, Jae-yoon; Rubio-Abadal, Antonio

    2017-01-01

    Coherent many-body quantum dynamics lies at the heart of quantum simulation and quantum computation. Both require coherent evolution in the exponentially large Hilbert space of an interacting many-body system. To date, trapped ions have defined the state of the art in terms of achievable coherence...... times in interacting spin chains. Here, we establish an alternative platform by reporting on the observation of coherent, fully interaction-driven quantum revivals of the magnetization in Rydberg-dressed Ising spin chains of atoms trapped in an optical lattice. We identify partialmany-body revivals...

  19. Condensation versus long-range interaction: Competing quantum phases in bosonic optical lattice systems at near-resonant Rydberg dressing

    Science.gov (United States)

    Geißler, Andreas; Vasić, Ivana; Hofstetter, Walter

    2017-06-01

    Recent experiments have shown that (quasi)crystalline phases of Rydberg-dressed quantum many-body systems in optical lattices (OL) are within reach. Rydberg systems naturally possess strong long-range interactions due to the large polarizability of Rydberg atoms. Thus a wide range of quantum phases has been predicted, such as a devil's staircase of lattice-incommensurate density wave phases as well as the more exotic lattice supersolid order for bosonic systems, as considered in our work. Guided by results in the "frozen"-gas limit, we study the ground-state phase diagram at finite hopping amplitudes and in the vicinity of resonant Rydberg driving while fully including the long-range tail of the van der Waals interaction. Simulations within real-space bosonic dynamical mean-field theory yield an extension of the devil's staircase into the supersolid regime where the competition of condensation and interaction leads to a sequence of crystalline phases.

  20. Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals.

    Science.gov (United States)

    Otero-de-la-Roza, A; Johnson, Erin R

    2013-05-28

    The exchange-hole dipole-moment model (XDM) for dispersion is combined with a collection of semilocal, hybrid, and range-separated hybrid functionals. The resulting XDM-corrected functionals are tested against standard benchmarks for non-covalent interactions at and away from equilibrium, conformer ranking in water clusters, thermochemistry, and kinetics. We show that functionals with the correct -1∕r tail of the exchange potential yield superior accuracy for weak interactions. Thus, balancing long-range exchange with dispersion interactions in XDM is essential in the correct description of dimers with significant non-dispersion contributions to binding. With the exception of the noble gases, the performance of PW86PBE-XDM is improved upon at the semilocal (BLYP), hybrid (B3LYP), and range-separated hybrid (LC-ωPBE) levels. Based on its excellent performance, we propose LC-ωPBE-XDM as an accurate functional for hard and soft matter.

  1. Hepatitis C virus RNA: molecular switches mediated by long-range RNA-RNA interactions?

    Science.gov (United States)

    Shetty, Sumangala; Stefanovic, Snezana; Mihailescu, Mihaela Rita

    2013-02-01

    Multiple conserved structural cis-acting regulatory elements have been recognized both in the coding and untranslated regions (UTRs) of the hepatitis C virus (HCV) genome. For example, the cis-element 5BSL3.2 in the HCV-coding region has been predicted to use both its apical and internal loops to interact with the X RNA in the 3'-UTR, with the IIId domain in the 5'-UTR and with the Alt sequence in the coding region. Additionally, the X RNA region uses a palindromic sequence that overlaps the sequence required for the interaction with 5BSL3.2, to dimerize with another HCV genome. The ability of the 5BSL3.2 and X RNA regions to engage in multi-interactions suggests the existence of one or more molecular RNA switches which may regulate different steps of the HCV life cycle. In this study, we used biophysical methods to characterize the essential interactions of these HCV cis-elements at the molecular level. Our results indicate that X RNA interacts with 5BSL3.2 and another X RNA molecule by adopting two different conformations and that 5BSL3.2 engages simultaneously in kissing interactions using its apical and internal loops. Based on these results, we propose a mode of action for possible molecular switches involving the HCV RNA.

  2. Block-copolymer-induced long-range depletion interaction and clustering of silica nanoparticles in aqueous solution

    Science.gov (United States)

    Kumar, Sugam; Lee, M.-J.; Aswal, V. K.; Choi, S.-M.

    2013-04-01

    Small-angle neutron scattering (SANS) has been carried out to examine the block-copolymer-induced depletion interaction of charged silica nanoparticles in aqueous solution. The measurements have been performed on fixed concentrations (1 and 10 wt. %) of anionic Ludox silica nanoparticles having sizes of 8 and 16 nm in the presence of 0.1M NaCl and varying concentration of polyethylene oxide-polypropylene oxide-polyethylene oxide P85 [(EO)26(PO)39(EO)26] block copolymer. The presence of the block copolymer induces an attractive depletion interaction between charge-stabilized nanoparticles. The effective interaction of silica nanoparticles is modeled by a combination of two Yukawa potentials accounting for attractive depletion and repulsive electrostatic forces. The depletion interaction is found to be a long-range attraction whose magnitude and range increase with block-copolymer concentration. The depletion interaction is further enhanced by tuning the self-assembly of the block copolymer through the variation of temperature. The increase of the depletion interaction ultimately leads to clustering of nanoparticles and is confirmed by the presence of a Bragg peak in the SANS data. The positioning of the Bragg peak suggests simple-cubic-type packing of particles within the clusters. The scattering from the clusters in the low-Q region is governed by the Porod scattering, indicating that clusters are quite large (order of microns). The depletion interaction is also found to be strongly dependent on the size of the nanoparticles.

  3. Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions

    Science.gov (United States)

    Wagner, Jacob W.; Dannenhoffer-Lafage, Thomas; Jin, Jaehyeok; Voth, Gregory A.

    2017-07-01

    Order parameters (i.e., collective variables) are often used to describe the behavior of systems as they capture different features of the free energy surface. Yet, most coarse-grained (CG) models only employ two- or three-body non-bonded interactions between the CG particles. In situations where these interactions are insufficient for the CG model to reproduce the structural distributions of the underlying fine-grained (FG) model, additional interactions must be included. In this paper, we introduce an approach to expand the basis sets available in the multiscale coarse-graining (MS-CG) methodology by including order parameters. Then, we investigate the ability of an additive local order parameter (e.g., density) and an additive global order parameter (i.e., distance from a hard wall) to improve the description of CG models in interfacial systems. Specifically, we study methanol liquid-vapor coexistence, acetonitrile liquid-vapor coexistence, and acetonitrile liquid confined by hard-wall plates, all using single site CG models. We find that the use of order parameters dramatically improves the reproduction of structural properties of interfacial CG systems relative to the FG reference as compared with pairwise CG interactions alone.

  4. Interatomic relaxation processes induced in neon dimers by electron-impact ionization

    Science.gov (United States)

    Yan, S.; Zhang, P.; Stumpf, V.; Gokhberg, K.; Zhang, X. C.; Xu, S.; Li, B.; Shen, L. L.; Zhu, X. L.; Feng, W. T.; Zhang, S. F.; Zhao, D. M.; Ma, X.

    2018-01-01

    We report an experimental observation of the interatomic Coulombic decay (ICD) and radiative charge-transfer (RCT) processes in a Ne dimer (e ,2 e ) following a 380-eV electron impact. By detecting the N e+-N e+ cation pair and one of the emitted electrons in coincidence, the fingerprint of the ICD process initiated by the inner-valence ionization of Ne is obtained. Furthermore, the experimental results and ab initio calculations together unambiguously confirm the occurrence of the RCT process, and we show that most of the low-energy electrons produced in ionization of the Ne dimers are due to the ICD, which strongly suggests the importance of the ICD in causing radiation damage in a biological medium.

  5. Importance of interatomic spacing in catalytic reduction of oxygen in phosphoric acid

    Science.gov (United States)

    Jalan, V.; Taylor, E. J.

    1983-01-01

    A correlation between the nearest-neighbor distance and the oxygen reduction activity of various platinum alloys is reported. It is proposed that the distance between nearest-neighbor Pt atoms on the surface of a supported catalyst is not ideal for dual site absorption of O2 or 'HO2' and that the introduction of foreign atoms which reduce the Pt nearest-neighbor spacing would result in higher oxygen reduction activity. This may allow the critical 0-0 bond interatomic distance and hence the optimum Pt-Pt separation for bond rupture to be determined from quantum chemical calculations. A composite analysis shows that the data on supported Pt alloys are consistent with Appleby's (1970) data on bulk metals with respect to specific activity, activation energy, preexponential factor, and percent d-band character.

  6. Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dharmawardhana, C.C. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Misra, A. [Department of Civil, Environmental, and Architectural Engineering, University of Kansas, Lawrence, KS 66045 (United States); Aryal, S.; Rulis, P. [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States); Ching, W.Y., E-mail: ccdxz8@mail.umkc.edu [Department of Physics and Astronomy, University of Missouri—Kansas City, Kansas City, MO 64110 (United States)

    2013-10-15

    Atomic scale properties of calcium silicate hydrate (CSH), the main binding phase of hardened Portland cement, are not well understood. Over a century of intense research has identified almost 50 different crystalline CSH minerals which are mainly categorized by their Ca/Si ratio. The electronic structure and interatomic bonding in four major CSH crystalline phases with structures close to those found in hardened cement are investigated via ab initio methods. Our result reveals the critical role of hydrogen bonding and importance of specifying precise locations for water molecules. Quantitative analysis of contributions from different bond types to the overall cohesion shows that while the Si-O covalent bonds dominate, the hydrogen bonding and Ca-O bonding are also very significant. Calculated results reveal the correlation between bond topology and interlayer cohesion. The overall bond order density (BOD) is found to be a more critical measure than the Ca/Si ratio in classifying different CSH crystals.

  7. Hypothetical planar and nanotubular crystalline structures with five interatomic bonds of Kepler nets type

    Science.gov (United States)

    Kochaev, Aleksey I.

    2017-02-01

    The possibility of metastable existence of planar and non-chiral nanotubular crystalline lattices in the form of Kepler nets of 34324, 3342, and 346 types (the notations are given in Schläfly symbols), using ab initio calculations, has researched. Atoms of P, As, Sb, Bi from 15th group and atoms of S, Se, Te from 16th group of the periodic table were taken into consideration. The lengths of interatomic bonds corresponding to the steadiest states for such were determined. We found that among these new composed structures crystals encountered strong elastic properties. Besides, some of them can possess pyroelectric and piezoelectric properties. Our results can be used for nanoelectronics and nanoelectromechanical devices designing.

  8. Hypothetical planar and nanotubular crystalline structures with five interatomic bonds of Kepler nets type

    Directory of Open Access Journals (Sweden)

    Aleksey I. Kochaev

    2017-02-01

    Full Text Available The possibility of metastable existence of planar and non-chiral nanotubular crystalline lattices in the form of Kepler nets of 34324, 3342, and 346 types (the notations are given in Schläfly symbols, using ab initio calculations, has researched. Atoms of P, As, Sb, Bi from 15th group and atoms of S, Se, Te from 16th group of the periodic table were taken into consideration. The lengths of interatomic bonds corresponding to the steadiest states for such were determined. We found that among these new composed structures crystals encountered strong elastic properties. Besides, some of them can possess pyroelectric and piezoelectric properties. Our results can be used for nanoelectronics and nanoelectromechanical devices designing.

  9. Retrieval of interatomic separations of molecules from laser-induced high-order harmonic spectra

    Energy Technology Data Exchange (ETDEWEB)

    Le, Van-Hoang; Nguyen, Ngoc-Ty [Department of Physics, University of Pedagogy, 280 An Duong Vuong, Ward 5, Ho Chi Minh City (Viet Nam); Jin, C; Le, Anh-Thu; Lin, C D [J. R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506 (United States)

    2008-04-28

    We illustrate an iterative method for retrieving the internuclear separations of N{sub 2}, O{sub 2} and CO{sub 2} molecules using the high-order harmonics generated from these molecules by intense infrared laser pulses. We show that accurate results can be retrieved with a small set of harmonics and with one or few alignment angles of the molecules. For linear molecules the internuclear separations can also be retrieved from harmonics generated using isotropically distributed molecules. By extracting the transition dipole moment from the high-order harmonic spectra, we further demonstrated that it is preferable to retrieve the interatomic separation iteratively by fitting the extracted dipole moment. Our results show that time-resolved chemical imaging of molecules using infrared laser pulses with femtosecond temporal resolutions is possible.

  10. Neural network interatomic potential for the phase change material GeTe

    Science.gov (United States)

    Sosso, Gabriele C.; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

    2012-05-01

    GeTe is a prototypical phase change material of high interest for applications in optical and electronic nonvolatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN) representation of the potential-energy surface obtained from reference calculations based on density functional theory. It is demonstrated that the NN potential provides a close to ab initio quality description of a number of properties of liquid, crystalline, and amorphous GeTe. The availability of a reliable classical potential allows addressing a number of issues of interest for the technological applications of phase change materials, which are presently beyond the capability of first-principles molecular dynamics simulations.

  11. Long-range interactions of excited He atoms with the alkaline earth atoms Mg, Ca, and Sr

    KAUST Repository

    Zhang, J.-Y.

    2013-04-05

    Dispersion coefficients for the long-range interactions of the first four excited states of He, i.e., He(2 1, 3 S) and He(2 1, 3 P), with the low-lying states of the alkaline earth atoms Mg, Ca, and Sr are calculated by summing over the reduced matrix elements of multipole transition operators.

  12. The multitrophic consequences of concurrent insect invasions: a range-expanding herbivore and its associated parasitoid affect native tritrophic interactions

    Science.gov (United States)

    Global climatic changes may lead to the arrival of range-expanding species into new environments. Species from different trophic levels sharing the same climatic niche may invade new habitats simultaneously or in quick succession, causing the formation of multiple novel interactions into native food...

  13. Real space probe of short-range interaction between Cr in a ferromagnetic semiconductor ZnCrTe.

    Science.gov (United States)

    Kanazawa, Ken; Nishimura, Taku; Yoshida, Shoji; Shigekawa, Hidemi; Kuroda, Shinji

    2014-12-21

    The short-range interaction between Cr atoms was directly examined by scanning tunneling microscopy measurements on a Zn(0.95)Cr(0.05)Te film. Our measurements revealed that a Cr atom formed a localized state within the bandgap of ZnTe and this state was broadened for a pair of Cr atoms within a distance of ∼ 1 nm.

  14. Effects of long-range disorder and electronic interactions on the optical properties of graphene quantum dots

    Science.gov (United States)

    Altıntaş, A.; ćakmak, K. E.; Güçlü, A. D.

    2017-01-01

    We theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10 806 atoms. The numerical calculations are performed using a combination of tight-binding, mean-field Hubbard, and configuration interaction methods. Imperfections in the graphene quantum dots are modeled as a long-range random potential landscape, giving rise to electron-hole puddles. We show that, when the electron-hole puddles are present, the tight-binding method gives a poor description of the low-energy absorption spectra compared to mean-field and configuration interaction calculation results. As the size of the graphene quantum dot is increased, the universal optical conductivity limit can be observed in the absorption spectrum. When disorder is present, the calculated absorption spectrum approaches the experimental results for isolated monolayers of graphene sheets.

  15. Searches for possible T-odd and P-odd short range interactions using polarized nuclei

    Directory of Open Access Journals (Sweden)

    Chu P. H.

    2014-03-01

    Full Text Available Various theories predict the possible existence of T-odd and P-odd shortrange forces between spin ½ fermions, proportional to S・r where S is the fermion spin and r is the separation between particles. We use ensembles of polarized nuclei and an un-polarized mass to search for such a force over sub-mm ranges. We established an improved upper bound on the product gsgpn of the scalar coupling to particles in the un-polarized mass and the pseudo-scalar coupling of polarized neutrons for force ranges from 10−4 to 10−2 m, corresponding to a mass range of 2・10−3 to 2・10−5 eV for the exchange boson [1].

  16. Long-range rapidity correlations in soft interactions at high energies

    Energy Technology Data Exchange (ETDEWEB)

    Gotsman, E.; Maor, U. [Tel Aviv University, Department of Particle Physics, School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Science, Tel Aviv (Israel); Levin, E. [Tel Aviv University, Department of Particle Physics, School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Science, Tel Aviv (Israel); Universidad Tecnica Federico Santa Maria and Centro Cientifico-Tecnologico de Valparaiso, Departamento de Fisica, Valparaiso (Chile)

    2013-12-15

    In this paper we take the next step (following the successful description of inclusive hadron production) in describing the structure of the bias events without the aid of Monte Carlo codes. Two new results are presented: (i) a method for calculating the two particle correlation functions in the BFKL pomeron calculus in zero transverse dimension; and (ii) an estimation of the values of these correlations in a model of soft interactions. Comparison with the multiplicity data at the LHC is given. (orig.)

  17. Long-range interactions in the ozone molecule: spectroscopic and dynamical points of view

    CERN Document Server

    Lepers, Maxence; Dulieu, Olivier

    2012-01-01

    Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\\Sigma_g^-)$, both in their electronic ground state. We have calculated the interaction energy induced by the permanent electric quadrupoles of O and O$_2$ and the van der Waals energy. On one hand we determined the 27 electronic potential energy surfaces including spin-orbit connected to the O$(^3P)$ + O$_2(^3\\Sigma_g^-)$ dissociation limit of the O--O$_2$ complex. On the other hand we computed the potential energy curves characterizing the interaction between O$(^3P)$ and a O$_2(^3\\Sigma_g^-)$ molecule in its lowest vibrational level and in a low rotational level. Such curves are found adiabatic to a good approximation, namely they are only weakly coupled to each other. These results represent a first step for modeling the spectroscopy of ozone bound levels close to the dissociation limit, as well as the low energy collisions between O an...

  18. Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions

    CERN Document Server

    Modrzejewski, Marcin; Chalasinski, Grzegorz; Szczesniak, Malgorzata M

    2016-01-01

    We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The short-range part of the resulting range-separated exchange energy depends on the kinetic energy density and the Laplacian even if the base functional lacks the dependence on these variables. The most successful practical realization of the scheme, named LC-PBETPSS, combines the range-separated PBE exchange lifted to the hybrid meta-GGA rung and the TPSS correlation. The value of the range-separation parameter is estimated theoretically and confirmed by empirical optimization. The D3 dispersion correction is recommended for all energy computations employing the presented functional. Numerical tests show remarkably robust performance of the method for noncovalent interaction energies, barrier heights, main-group thermochemistry, and excitation energies.

  19. How disturbance, competition, and dispersal interact to prevent tree range boundaries from keeping pace with climate change.

    Science.gov (United States)

    Liang, Yu; Duveneck, Matthew J; Gustafson, Eric J; Serra-Diaz, Josep M; Thompson, Jonathan R

    2018-01-01

    Climate change is expected to cause geographic shifts in tree species' ranges, but such shifts may not keep pace with climate changes because seed dispersal distances are often limited and competition-induced changes in community composition can be relatively slow. Disturbances may speed changes in community composition, but the interactions among climate change, disturbance and competitive interactions to produce range shifts are poorly understood. We used a physiologically based mechanistic landscape model to study these interactions in the northeastern United States. We designed a series of disturbance scenarios to represent varied disturbance regimes in terms of both disturbance extent and intensity. We simulated forest succession by incorporating climate change under a high-emissions future, disturbances, seed dispersal, and competition using the landscape model parameterized with forest inventory data. Tree species range boundary shifts in the next century were quantified as the change in the location of the 5th (the trailing edge) and 95th (the leading edge) percentiles of the spatial distribution of simulated species. Simulated tree species range boundary shifts in New England over the next century were far below (usually change (usually more than 110 km over 100 years) under a high-emissions scenario. Simulated species` ranges shifted northward at both the leading edge (northern boundary) and trailing edge (southern boundary). Disturbances may expedite species' recruitment into new sites, but they had little effect on the velocity of simulated range boundary shifts. Range shifts at the trailing edge tended to be associated with photosynthetic capacity, competitive ability for light and seed dispersal ability, whereas shifts at the leading edge were associated only with photosynthetic capacity and competition for light. This study underscores the importance of understanding the role of interspecific competition and disturbance when studying tree range

  20. Effects of short-ranged interactions on the Kane-Mele model without discrete particle-hole symmetry

    Science.gov (United States)

    Lai, Hsin-Hua; Hung, Hsiang-Hsuan

    2014-04-01

    We study the effects of short-ranged interactions on the Z2 topological insulator phase, also known as the quantum spin Hall phase, in the Kane-Mele model at half-filling with staggered potentials, which explicitly breaks the discrete particle-hole symmetry. Within Hartree-Fock mean-field analysis, we conclude that the on-site repulsive interactions help stabilize the topological phase (quantum spin Hall) against the staggered potentials by enlarging the regime of the topological phase along the axis of the ratio of the staggered potential strength and the spin-orbit coupling. In sharp contrast, the on-site attractive interactions destabilize the topological phase. We also examine the attractive interaction case by means of the unbiased determinant projector quantum Monte Carlo and the results are qualitatively consistent with the Hartree-Fock picture.

  1. Revealing Long-Range Interconnected Hubs in Human Chromatin Interaction Data Using Graph Theory

    Science.gov (United States)

    Boulos, R. E.; Arneodo, A.; Jensen, P.; Audit, B.

    2013-09-01

    We use graph theory to analyze chromatin interaction (Hi-C) data in the human genome. We show that a key functional feature of the genome—“master” replication origins—corresponds to DNA loci of maximal network centrality. These loci form a set of interconnected hubs both within chromosomes and between different chromosomes. Our results open the way to a fruitful use of graph theory concepts to decipher DNA structural organization in relation to genome functions such as replication and transcription. This quantitative information should prove useful to discriminate between possible polymer models of nuclear organization.

  2. Identification of coupling DNA motif pairs on long-range chromatin interactions in human K562 cells

    KAUST Repository

    Wong, Ka-Chun

    2015-09-27

    Motivation: The protein-DNA interactions between transcription factors (TFs) and transcription factor binding sites (TFBSs, also known as DNA motifs) are critical activities in gene transcription. The identification of the DNA motifs is a vital task for downstream analysis. Unfortunately, the long-range coupling information between different DNA motifs is still lacking. To fill the void, as the first-of-its-kind study, we have identified the coupling DNA motif pairs on long-range chromatin interactions in human. Results: The coupling DNA motif pairs exhibit substantially higher DNase accessibility than the background sequences. Half of the DNA motifs involved are matched to the existing motif databases, although nearly all of them are enriched with at least one gene ontology term. Their motif instances are also found statistically enriched on the promoter and enhancer regions. Especially, we introduce a novel measurement called motif pairing multiplicity which is defined as the number of motifs that are paired with a given motif on chromatin interactions. Interestingly, we observe that motif pairing multiplicity is linked to several characteristics such as regulatory region type, motif sequence degeneracy, DNase accessibility and pairing genomic distance. Taken into account together, we believe the coupling DNA motif pairs identified in this study can shed lights on the gene transcription mechanism under long-range chromatin interactions. © The Author 2015. Published by Oxford University Press.

  3. Neutrino-Nucleus Interactions and the Short-Range Structure of Nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Cavanna, F. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Palamara, O. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Schiavilla, R. [Old Dominion Univ., Norfolk, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Soderberg, M. [Syracuse Univ., NY (United States); Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Wiringa, R. B. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2015-01-08

    Improvements in theoretical modeling of Short Range structures and phenomena, and comparisons with data, will require sustained collaboration between nuclear theorists and neutrino experimentalists. The extensive history of studying this area of nuclear physics in electron- and hadron-scattering experiments, coupled with the transformative capabilities of LArTPCs to identify neutrinos, will provide a ripe opportunity for new discoveries that will further our understanding of the nucleus.

  4. The long-range interaction in the scattering of positronium by hydrogen atoms

    Science.gov (United States)

    Meredith, D. G.; Fraser, P. A.

    2018-03-01

    Elastic scattering of positronium by hydrogen atoms is investigated. A method is devised wherein the effects of the long-range van der Waals attraction between the two atoms are accurately incorporated into a trial wave function in the form of a pseudo-state. The properly adjusted trial function yields a van der Waals coefficient that is within 0.03% of the known value. Improved phase shifts in the absence of exchange are reported.

  5. Long-Range Near-Side Angular Correlations in Proton-Proton Interactions in CMS.

    CERN Multimedia

    CERN. Geneva; Roland, Gunther

    2010-01-01

    The CMS Collaboration Results on two-particle angular correlations for charged particles emitted in proton-proton collisions at center of mass energies of 0.9, 2.36 and 7TeV over a broad range of pseudorapidity (η) and azimuthal angle (φ) are presented using data collected with the CMS detector at the LHC. Short-range correlations in ∆η, which are studied in minimum bias events, are characterized using a simple independent cluster parameterization in order to quantify their strength (cluster size) and their extent in η (cluster decay width). Long-range azimuthal correlations are studied more differentially as a function of charged particle multiplicity and particle transverse momentum using a 980nb−1 data set at 7TeV. In high multiplicity events, a pronounced structure emerges in the two-dimensional correlation function for particles in intermediate pT’s of 1-3GeV/c, 2.0 EVO Universe, password "seminar"; Phone Bridge ID: 2330444 Password: 5142

  6. Chromatin insulator factors involved in long-range DNA interactions and their role in the folding of the Drosophila genome.

    Science.gov (United States)

    Vogelmann, Jutta; Le Gall, Antoine; Dejardin, Stephanie; Allemand, Frederic; Gamot, Adrien; Labesse, Gilles; Cuvier, Olivier; Nègre, Nicolas; Cohen-Gonsaud, Martin; Margeat, Emmanuel; Nöllmann, Marcelo

    2014-08-01

    Chromatin insulators are genetic elements implicated in the organization of chromatin and the regulation of transcription. In Drosophila, different insulator types were characterized by their locus-specific composition of insulator proteins and co-factors. Insulators mediate specific long-range DNA contacts required for the three dimensional organization of the interphase nucleus and for transcription regulation, but the mechanisms underlying the formation of these contacts is currently unknown. Here, we investigate the molecular associations between different components of insulator complexes (BEAF32, CP190 and Chromator) by biochemical and biophysical means, and develop a novel single-molecule assay to determine what factors are necessary and essential for the formation of long-range DNA interactions. We show that BEAF32 is able to bind DNA specifically and with high affinity, but not to bridge long-range interactions (LRI). In contrast, we show that CP190 and Chromator are able to mediate LRI between specifically-bound BEAF32 nucleoprotein complexes in vitro. This ability of CP190 and Chromator to establish LRI requires specific contacts between BEAF32 and their C-terminal domains, and dimerization through their N-terminal domains. In particular, the BTB/POZ domains of CP190 form a strict homodimer, and its C-terminal domain interacts with several insulator binding proteins. We propose a general model for insulator function in which BEAF32/dCTCF/Su(HW) provide DNA specificity (first layer proteins) whereas CP190/Chromator are responsible for the physical interactions required for long-range contacts (second layer). This network of organized, multi-layer interactions could explain the different activities of insulators as chromatin barriers, enhancer blockers, and transcriptional regulators, and suggest a general mechanism for how insulators may shape the organization of higher-order chromatin during cell division.

  7. Quantum dynamics of long-range interacting systems using the positive-P and gauge-P representations

    Science.gov (United States)

    Wüster, S.; Corney, J. F.; Rost, J. M.; Deuar, P.

    2017-07-01

    We provide the necessary framework for carrying out stochastic positive-P and gauge-P simulations of bosonic systems with long-range interactions. In these approaches, the quantum evolution is sampled by trajectories in phase space, allowing calculation of correlations without truncation of the Hilbert space or other approximations to the quantum state. The main drawback is that the simulation time is limited by noise arising from interactions. We show that the long-range character of these interactions does not further increase the limitations of these methods, in contrast to the situation for alternatives such as the density matrix renormalization group. Furthermore, stochastic gauge techniques can also successfully extend simulation times in the long-range-interaction case, by making using of parameters that affect the noise properties of trajectories, without affecting physical observables. We derive essential results that significantly aid the use of these methods: estimates of the available simulation time, optimized stochastic gauges, a general form of the characteristic stochastic variance, and adaptations for very large systems. Testing the performance of particular drift and diffusion gauges for nonlocal interactions, we find that, for small to medium systems, drift gauges are beneficial, whereas for sufficiently large systems, it is optimal to use only a diffusion gauge. The methods are illustrated with direct numerical simulations of interaction quenches in extended Bose-Hubbard lattice systems and the excitation of Rydberg states in a Bose-Einstein condensate, also without the need for the typical frozen gas approximation. We demonstrate that gauges can indeed lengthen the useful simulation time.

  8. Density of states of two-dimensional systems with long-range logarithmic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Somoza, Andrés M.; Ortuño, Miguel; Baturina, Tatyana I.; Vinokur, Valerii M.

    2015-08-03

    We investigate a single-particle density of states (DOS) in strongly disordered two- dimensional high dielectric permittivity systems with logarithmic Coulomb interaction between particles. We derive self-consistent DOS at zero temperature and show that it is appreciably suppressed as compared to the DOS expected from the Efros-Shklovskii approach.We carry out zero- and finite-temperature Monte Carlo numerical studies of the DOS and find the perfect agreement between the numerical and analytical results at zero temperature, observing, in particular, a hardening of the Coulomb gap with the increasing electrostatic screening length. At finite temperatures, we reveal a striking scaling of the DOS as a function of energy normalized to the temperature of the system.

  9. Long-range dispersion interactions between Li and rare-gas atoms

    Science.gov (United States)

    Zhang, Deng-Hong; Xu, Ya-Bin; Jiang, Jun; Jiang, Li; Xie, Lu-You; Dong, Chen-Zhong

    2017-06-01

    The energy levels, oscillator strength and dipole scalar polarizabilities of Li atoms are calculated by using the relativistic semiempirical-core-potential method (RCICP). The dispersion coefficients C6 between ground 2s1/2 2p1/2,2p3/2 states of Li atom and the ground state of rare gas atoms (Ne, Ar, Kr, Xe) are calculated in JJ coupled states, in which the spin-orbital interactions are included. Present results are in good agreement with other available results. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  10. Amplitude equation and long-range interactions in underwater sand ripples in one dimension

    DEFF Research Database (Denmark)

    Schnipper, Teis; Mertens, Keith; Ellegaard, Clive

    2008-01-01

    ) which, due to the first term, is neither completely local (it has long-range coupling through the average height (h) over bar) nor has local sand conservation. We argue that this is reasonable and show that the equation compares well with experimental observations in narrow channels. We focus...... in particular on the so-called doubling transition, a secondary instability caused by the sudden decrease in the amplitude of the water motion, leading to the appearance of a new ripple in each trough. This transition is well reproduced for sufficiently large delta (asymmetry between trough and crest). We...

  11. A Range-Wide Experiment to Investigate Nutrient and Soil Moisture Interactions in Loblolly Pine Plantations

    Directory of Open Access Journals (Sweden)

    Rodney E. Will

    2015-06-01

    Full Text Available The future climate of the southeastern USA is predicted to be warmer, drier and more variable in rainfall, which may increase drought frequency and intensity. Loblolly pine (Pinus taeda is the most important commercial tree species in the world and is planted on ~11 million ha within its native range in the southeastern USA. A regional study was installed to evaluate effects of decreased rainfall and nutrient additions on loblolly pine plantation productivity and physiology. Four locations were established to capture the range-wide variability of soil and climate. Treatments were initiated in 2012 and consisted of a factorial combination of throughfall reduction (approximate 30% reduction and fertilization (complete suite of nutrients. Tree and stand growth were measured at each site. Results after two growing seasons indicate a positive but variable response of fertilization on stand volume increment at all four sites and a negative effect of throughfall reduction at two sites. Data will be used to produce robust process model parameterizations useful for simulating loblolly pine growth and function under future, novel climate and management scenarios. The resulting improved models will provide support for developing management strategies to increase pine plantation productivity and carbon sequestration under a changing climate.

  12. Sustained Spatial Attention to Vibrotactile Stimulation in the Flutter Range: Relevant Brain Regions and Their Interaction

    Science.gov (United States)

    Goltz, Dominique; Pleger, Burkhard; Thiel, Sabrina; Villringer, Arno; Müller, Matthias M.

    2013-01-01

    The present functional magnetic resonance imaging (fMRI) study was designed to get a better understanding of the brain regions involved in sustained spatial attention to tactile events and to ascertain to what extent their activation was correlated. We presented continuous 20 Hz vibrotactile stimuli (range of flutter) concurrently to the left and right index fingers of healthy human volunteers. An arrow cue instructed subjects in a trial-by-trial fashion to attend to the left or right index finger and to detect rare target events that were embedded in the vibrotactile stimulation streams. We found blood oxygen level-dependent (BOLD) attentional modulation in primary somatosensory cortex (SI), mainly covering Brodmann area 1, 2, and 3b, as well as in secondary somatosensory cortex (SII), contralateral to the to-be-attended hand. Furthermore, attention to the right (dominant) hand resulted in additional BOLD modulation in left posterior insula. All of the effects were caused by an increased activation when attention was paid to the contralateral hand, except for the effects in left SI and insula. In left SI, the effect was related to a mixture of both a slight increase in activation when attention was paid to the contralateral hand as well as a slight decrease in activation when attention was paid to the ipsilateral hand (i.e., the tactile distraction condition). In contrast, the effect in left posterior insula was exclusively driven by a relative decrease in activation in the tactile distraction condition, which points to an active inhibition when tactile information is irrelevant. Finally, correlation analyses indicate a linear relationship between attention effects in intrahemispheric somatosensory cortices, since attentional modulation in SI and SII were interrelated within one hemisphere but not across hemispheres. All in all, our results provide a basis for future research on sustained attention to continuous vibrotactile stimulation in the range of flutter

  13. Jaguar interactions with pumas and prey at the northern edge of jaguars’ range

    Directory of Open Access Journals (Sweden)

    Carmina E. Gutiérrez-González

    2017-01-01

    Full Text Available We present the first study that evaluates jaguar-puma interactions in the arid lands of northern Mexico, where jaguars have their northernmost breeding population and both predators are persecuted for livestock depredation. We tested whether jaguars are the dominant species in this unique ecosystem, where: (1 pumas outnumber jaguars, (2 pumas are better adapted to arid environments, and (3 jaguars and pumas are of similar size. We analyzed four years of data with two approaches; a two species conditional occupancy model and an activity patterns analysis. We used camera location and prey presence as covariates for jaguar and puma detection and presence probabilities. We also explored overlap in activities of predators and prey. Where both species were detected, peccary presence was positively correlated with both jaguar and puma presence, whereas in areas where jaguars were detected but pumas were not, deer presence explained the probability of jaguar presence. We found that both predators were more likely to co-occur together than to be found independently, and so we rejected the hypothesis that jaguars were the dominant species in our study area. Predators were mainly nocturnal and their activity patterns overlapped by 60%. Jaguar, as compared with puma, overlapped more with deer and calves; puma overlapped with calves more than with other prey, suggesting a preference. We believe exploring predator relationships at different scales may help elucidate mechanisms that regulate their coexistence.

  14. Multiplexed chromosome conformation capture sequencing for rapid genome-scale high-resolution detection of long-range chromatin interactions.

    Science.gov (United States)

    Stadhouders, Ralph; Kolovos, Petros; Brouwer, Rutger; Zuin, Jessica; van den Heuvel, Anita; Kockx, Christel; Palstra, Robert-Jan; Wendt, Kerstin S; Grosveld, Frank; van Ijcken, Wilfred; Soler, Eric

    2013-03-01

    Chromosome conformation capture (3C) technology is a powerful and increasingly popular tool for analyzing the spatial organization of genomes. Several 3C variants have been developed (e.g., 4C, 5C, ChIA-PET, Hi-C), allowing large-scale mapping of long-range genomic interactions. Here we describe multiplexed 3C sequencing (3C-seq), a 4C variant coupled to next-generation sequencing, allowing genome-scale detection of long-range interactions with candidate regions. Compared with several other available techniques, 3C-seq offers a superior resolution (typically single restriction fragment resolution; approximately 1-8 kb on average) and can be applied in a semi-high-throughput fashion. It allows the assessment of long-range interactions of up to 192 genes or regions of interest in parallel by multiplexing library sequencing. This renders multiplexed 3C-seq an inexpensive, quick (total hands-on time of 2 weeks) and efficient method that is ideal for the in-depth analysis of complex genetic loci. The preparation of multiplexed 3C-seq libraries can be performed by any investigator with basic skills in molecular biology techniques. Data analysis requires basic expertise in bioinformatics and in Linux and Python environments. The protocol describes all materials, critical steps and bioinformatics tools required for successful application of 3C-seq technology.

  15. Interaction potentials for multi-electron atoms in front of a LiF (0 0 1) surface from rainbow scattering

    Energy Technology Data Exchange (ETDEWEB)

    Gravielle, M.S. [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, C1428EGA Buenos Aires (Argentina); Miraglia, J.E., E-mail: miraglia@iafe.uba.ar [Instituto de Astronomía y Física del Espacio (CONICET-UBA), Casilla de correo 67, sucursal 28, C1428EGA Buenos Aires (Argentina); Schüller, A.; Winter, H. [Institut für Physik, Humboldt Universität zu Berlin, Newtonstrasse 15, D-12489 Berlin-Adlershof (Germany)

    2013-12-15

    Pairwise interaction potentials for multi-electron atoms moving in front of a LiF (0 0 1) surface are investigated theoretically and experimentally. From angular distributions of fast He, N, S, Cl and Kr atoms grazingly scattered under axial surface channeling conditions, rainbow angles are experimentally determined for a wide range of energies for the motion normal to the surface plane. These angles are used as a benchmark to probe the pairwise potential model. In the simulations the scattering process is described by means of the surface eikonal approximation, while the atom–surface interaction is derived by adding binary interatomic potentials that include the proper asymptotic limit.

  16. Multilevel summation methods for efficient evaluation of long-range pairwise interactions in atomistic and coarse-grained molecular simulation.

    Energy Technology Data Exchange (ETDEWEB)

    Bond, Stephen D.

    2014-01-01

    The availability of efficient algorithms for long-range pairwise interactions is central to the success of numerous applications, ranging in scale from atomic-level modeling of materials to astrophysics. This report focuses on the implementation and analysis of the multilevel summation method for approximating long-range pairwise interactions. The computational cost of the multilevel summation method is proportional to the number of particles, N, which is an improvement over FFTbased methods whos cost is asymptotically proportional to N logN. In addition to approximating electrostatic forces, the multilevel summation method can be use to efficiently approximate convolutions with long-range kernels. As an application, we apply the multilevel summation method to a discretized integral equation formulation of the regularized generalized Poisson equation. Numerical results are presented using an implementation of the multilevel summation method in the LAMMPS software package. Preliminary results show that the computational cost of the method scales as expected, but there is still a need for further optimization.

  17. Sputtering of octatetraene by 15 keV C60 projectiles: Comparison of reactive interatomic potentials

    Science.gov (United States)

    Kanski, Michal; Maciazek, Dawid; Golunski, Mikolaj; Postawa, Zbigniew

    2017-02-01

    Molecular dynamics computer simulations have been used to probe the effect of the AIREBO, ReaxFF and COMB3 interatomic potentials on sputtering of an organic sample composed of octatetraene molecules. The system is bombarded by a 15 keV C60 projectile at normal incidence. The effect of the applied force fields on the total time of simulation, the calculated sputtering yield and the angular distribution of sputtered particles is investigated and discussed. It has been found that caution should be taken when simulating particles ejection from nonhomogeneous systems that undergo significant fragmentation described by the ReaxFF. In this case, the charge state of many particles is improper due to an inadequacy of a procedure used for calculating partial charges on atoms in molecules for conditions present during sputtering. A two-step simulation procedure is proposed to minimize the effect of this deficiency. There is also a possible problem with the COMB3 potential, at least at conditions present during cluster impact, as its results are very different from AIREBO or ReaxFF.

  18. Emerging trends in molecular interactions between plants and the broad host range fungal pathogens Botrytis cinerea and Sclerotinia sclerotiorum

    Directory of Open Access Journals (Sweden)

    Malick eMbengue

    2016-03-01

    Full Text Available Fungal plant pathogens are major threats to food security worldwide. Sclerotinia sclerotiorum and Botrytis cinerea are closely related Ascomycete plant pathogens causing mold diseases on hundreds of plant species. There is no genetic source of complete plant resistance to these broad host range pathogens known to date. Instead, natural plant populations show a continuum of resistance levels controlled by multiple genes, a phenotype designated as quantitative disease resistance. Little is known about the molecular mechanisms controlling the interaction between plants and S. sclerotiorum and B. cinerea but significant advances were made on this topic in the last years. This minireview highlights a selection of nine themes that emerged in recent research reports on the molecular bases of plant-S. sclerotiorum and plant-B. cinerea interactions. On the fungal side, this includes progress on understanding the role of oxalic acid, on the study of fungal small secreted proteins. Next, we discuss the exchanges of small RNA between organisms and the control of cell death in plant and fungi during pathogenic interactions. Finally on the plant side, we highlight defense priming by mechanical signals, the characterization of plant Receptor-like proteins and the hormone abscisic acid in the response to B. cinerea and S. sclerotiorum , the role of plant general transcription machinery and plant small bioactive peptides. These represent nine trends we selected as remarkable in our understanding of fungal molecules causing disease and plant mechanisms associated with disease resistance to two devastating broad host range fungi.

  19. Soluto-inertial phenomena: Designing long-range, long-lasting, surface-specific interactions in suspensions.

    Science.gov (United States)

    Banerjee, Anirudha; Williams, Ian; Azevedo, Rodrigo Nery; Helgeson, Matthew E; Squires, Todd M

    2016-08-02

    Equilibrium interactions between particles in aqueous suspensions are limited to distances less than 1 μm. Here, we describe a versatile concept to design and engineer nonequilibrium interactions whose magnitude and direction depends on the surface chemistry of the suspended particles, and whose range may extend over hundreds of microns and last thousands of seconds. The mechanism described here relies on diffusiophoresis, in which suspended particles migrate in response to gradients in solution. Three ingredients are involved: a soluto-inertial "beacon" designed to emit a steady flux of solute over long time scales; suspended particles that migrate in response to the solute flux; and the solute itself, which mediates the interaction. We demonstrate soluto-inertial interactions that extend for nearly half a millimeter and last for tens of minutes, and which are attractive or repulsive, depending on the surface chemistry of the suspended particles. Experiments agree quantitatively with scaling arguments and numerical computations, confirming the basic phenomenon, revealing design strategies, and suggesting a broad set of new possibilities for the manipulation and control of suspended particles.

  20. Effect of Long-Range Coulomb Interaction on NMR Shift in Massless Dirac Electrons of Organic Conductor

    Science.gov (United States)

    Suzumura, Yoshikazu

    2018-02-01

    The nuclear magnetic resonance (NMR) shift, χα, at low temperatures is examined for massless Dirac electrons in the organic conductor, α-(BEDT-TTF)2I3, where α [= A (= A'), B, and C] denotes the sites of the four molecules in the unit cell. The Dirac cone exists within an energy of 0.01 eV between the conduction and valence bands. The magnetic response function is calculated by taking account of the long-range Coulomb interaction and electron doping. Calculating the interaction within the first order in the perturbation, the chemical potential is determined self-consistently, and the self-energy and vertex corrections are taken to satisfy the Ward identity. The site-dependent χα is calculated at low temperatures of 0.0002 χ B. The relevance of the shift to the experiment is discussed.

  1. Effective oscillator strength distributions of spherically symmetric atoms for calculating polarizabilities and long-range atom–atom interactions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Jun, E-mail: phyjiang@yeah.net [Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China); School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Cheng, Yongjun, E-mail: cyj83mail@gmail.com [School of Engineering, Charles Darwin University, Darwin, Northern Territory, 0909 (Australia); Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 (China); Bromley, M.W.J., E-mail: brom@physics.uq.edu.au [School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4075 (Australia)

    2015-01-15

    Effective oscillator strength distributions are systematically generated and tabulated for the alkali atoms, the alkaline-earth atoms, the alkaline-earth ions, the rare gases and some miscellaneous atoms. These effective distributions are used to compute the dipole, quadrupole and octupole static polarizabilities, and are then applied to the calculation of the dynamic polarizabilities at imaginary frequencies. These polarizabilities can be used to determine the long-range C{sub 6}, C{sub 8} and C{sub 10} atom–atom interactions for the dimers formed from any of these atoms and ions, and we present tables covering all of these combinations.

  2. Cluster decay half-lives of trans-lead nuclei based on a finite-range nucleon–nucleon interaction

    Energy Technology Data Exchange (ETDEWEB)

    Adel, A., E-mail: aa.ahmed@mu.edu.sa [Physics Department, Faculty of Science, Cairo University, Giza (Egypt); Physics Department, College of Science, Majmaah University, Zulfi (Saudi Arabia); Alharbi, T. [Physics Department, College of Science, Majmaah University, Zulfi (Saudi Arabia)

    2017-02-15

    Nuclear cluster radioactivity is investigated using microscopic potentials in the framework of the Wentzel–Kramers–Brillouin approximation of quantum tunneling by considering the Bohr–Sommerfeld quantization condition. The microscopic cluster–daughter potential is numerically constructed in the well-established double-folding model. A realistic M3Y-Paris NN interaction with the finite-range exchange part as well as the ordinary zero-range exchange NN force is considered in the present work. The influence of nuclear deformations on the cluster decay half-lives is investigated. Based on the available experimental data, the cluster preformation factors are extracted from the calculated and the measured half lives of cluster radioactivity. Some useful predictions of cluster emission half-lives are made for emissions of known clusters from possible candidates, which may guide future experiments.

  3. Nonlinear complexity of random visibility graph and Lempel-Ziv on multitype range-intensity interacting financial dynamics

    Science.gov (United States)

    Zhang, Yali; Wang, Jun

    2017-09-01

    In an attempt to investigate the nonlinear complex evolution of financial dynamics, a new financial price model - the multitype range-intensity contact (MRIC) financial model, is developed based on the multitype range-intensity interacting contact system, in which the interaction and transmission of different types of investment attitudes in a stock market are simulated by viruses spreading. Two new random visibility graph (VG) based analyses and Lempel-Ziv complexity (LZC) are applied to study the complex behaviors of return time series and the corresponding random sorted series. The VG method is the complex network theory, and the LZC is a non-parametric measure of complexity reflecting the rate of new pattern generation of a series. In this work, the real stock market indices are considered to be comparatively studied with the simulation data of the proposed model. Further, the numerical empirical study shows the similar complexity behaviors between the model and the real markets, the research confirms that the financial model is reasonable to some extent.

  4. DNA binding by FOXP3 domain-swapped dimer suggests mechanisms of long-range chromosomal interactions

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yongheng; Chen, Chunxia; Zhang, Zhe; Liu, Chun-Chi; Johnson, Matthew E.; Espinoza, Celso A.; Edsall, Lee E.; Ren, Bing; Zhou, Xianghong Jasmine; Grant, Struan F.A.; Wells, Andrew D.; Chen, Lin (LICR); (UPENN); (USC)

    2015-01-07

    FOXP3 is a lineage-specific transcription factor that is required for regulatory T cell development and function. In this study, we determined the crystal structure of the FOXP3 forkhead domain bound to DNA. The structure reveals that FOXP3 can form a stable domain-swapped dimer to bridge DNA in the absence of cofactors, suggesting that FOXP3 may play a role in long-range gene interactions. To test this hypothesis, we used circular chromosome conformation capture coupled with high throughput sequencing (4C-seq) to analyze FOXP3-dependent genomic contacts around a known FOXP3-bound locus, Ptpn22. Our studies reveal that FOXP3 induces significant changes in the chromatin contacts between the Ptpn22 locus and other Foxp3-regulated genes, reflecting a mechanism by which FOXP3 reorganizes the genome architecture to coordinate the expression of its target genes. Our results suggest that FOXP3 mediates long-range chromatin interactions as part of its mechanisms to regulate specific gene expression in regulatory T cells.

  5. A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

    Science.gov (United States)

    Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

    2014-02-01

    In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

  6. Yeast silent mating type loci form heterochromatic clusters through silencer protein-dependent long-range interactions.

    Directory of Open Access Journals (Sweden)

    Adriana Miele

    2009-05-01

    Full Text Available The organization of eukaryotic genomes is characterized by the presence of distinct euchromatic and heterochromatic sub-nuclear compartments. In Saccharomyces cerevisiae heterochromatic loci, including telomeres and silent mating type loci, form clusters at the nuclear periphery. We have employed live cell 3-D imaging and chromosome conformation capture (3C to determine the contribution of nuclear positioning and heterochromatic factors in mediating associations of the silent mating type loci. We identify specific long-range interactions between HML and HMR that are dependent upon silencing proteins Sir2p, Sir3p, and Sir4p as well as Sir1p and Esc2p, two proteins involved in establishment of silencing. Although clustering of these loci frequently occurs near the nuclear periphery, colocalization can occur equally at more internal positions and is not affected in strains deleted for membrane anchoring proteins yKu70p and Esc1p. In addition, appropriate nucleosome assembly plays a role, as deletion of ASF1 or combined disruption of the CAF-1 and HIR complexes abolishes the HML-HMR interaction. Further, silencer proteins are required for clustering, but complete loss of clustering in asf1 and esc2 mutants had only minor effects on silencing. Our results indicate that formation of heterochromatic clusters depends on correctly assembled heterochromatin at the silent loci and, in addition, identify an Asf1p-, Esc2p-, and Sir1p-dependent step in heterochromatin formation that is not essential for gene silencing but is required for long-range interactions.

  7. Molecular-scale tribology of amorphous carbon coatings: effects of film thickness, adhesion, and long-range interactions.

    Science.gov (United States)

    Gao, G T; Mikulski, Paul T; Harrison, Judith A

    2002-06-19

    Classical molecular dynamics simulations have been conducted to investigate the atomic-scale friction and wear when hydrogen-terminated diamond (111) counterfaces are in sliding contact with diamond (111) surfaces coated with amorphous, hydrogen-free carbon films. Two films, with approximately the same ratio of sp(3)-to-sp(2) carbon, but different thicknesses, have been examined. Both systems give a similar average friction in the load range examined. Above a critical load, a series of tribochemical reactions occur resulting in a significant restructuring of the film. This restructuring is analogous to the "run-in" observed in macroscopic friction experiments and reduces the friction. The contribution of adhesion between the probe (counterface) and the sample to friction was examined by varying the saturation of the counterface. Decreasing the degree of counterface saturation, by reducing the hydrogen termination, increases the friction. Finally, the contribution of long-range interactions to friction was examined by using two potential energy functions that differ only in their long-range forces to examine friction in the same system.

  8. Interaction processes between vacancies and dislocations in molybdenum in the temperature range around 0.3 of the melting temperature

    Energy Technology Data Exchange (ETDEWEB)

    Zelada-Lambri, G.I. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avenida Pellegrini 250, 2000 Rosario (Argentina); Lambri, O.A. [Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Laboratorio de Materiales, Escuela de Ingenieria Electrica, Avenida Pellegrini 250, 2000 Rosario (Argentina); Instituto de Fisica Rosario, Member of the CONICET' s Research Staff (Argentina)], E-mail: olambri@fceia.unr.edu.ar; Bozzano, P.B. [Laboratorio de Microscopia Electronica, Unidad de Actividad Materiales, Centro Atomico Constituyentes, Comision Nacional de Energia Atomica, Avenida General Paz 1499, 1650 San Martin (Argentina); Garcia, J.A. [Departamento de Fisica Aplicada II, Facultad de Ciencias y Tecnologia, Universidad del Pais Vasco, Apartado 644, 48080 Bilbao, Pais Vasco (Spain); Celauro, C.A. [Reactor Nuclear RA-4, Facultad de Ciencias Exactas, Ingenieria y Agrimensura, Universidad Nacional de Rosario, Riobamba y Berruti, 2000 Rosario (Argentina)

    2008-10-15

    Mechanical spectroscopy, electrical resistivity and transmission electron microscopy studies have been performed on pre-strained neutron irradiated single crystalline molybdenum in order to check the interaction processes between vacancies and dislocations in the temperature range between room temperature and 1273 K. The anelastic relaxation in molybdenum which appears between 800 K and 1273 K has been separated in two different physical mechanisms depending on the temperature of appearance of the relaxation peak. The physical mechanism which controls the damping peak appearing at around 800 K was related with the dragging of jogs by the dislocation under movement assisted by vacancy diffusion. The damping peak which appears at higher temperatures of about 1000 K was more consistent with the formation and diffusion of vacancies assisted by the dislocation movement.

  9. Short-Range Temporal Interactions in Sleep; Hippocampal Spike Avalanches Support a Large Milieu of Sequential Activity Including Replay.

    Directory of Open Access Journals (Sweden)

    J Matthew Mahoney

    Full Text Available Hippocampal neural systems consolidate multiple complex behaviors into memory. However, the temporal structure of neural firing supporting complex memory consolidation is unknown. Replay of hippocampal place cells during sleep supports the view that a simple repetitive behavior modifies sleep firing dynamics, but does not explain how multiple episodes could be integrated into associative networks for recollection during future cognition. Here we decode sequential firing structure within spike avalanches of all pyramidal cells recorded in sleeping rats after running in a circular track. We find that short sequences that combine into multiple long sequences capture the majority of the sequential structure during sleep, including replay of hippocampal place cells. The ensemble, however, is not optimized for maximally producing the behavior-enriched episode. Thus behavioral programming of sequential correlations occurs at the level of short-range interactions, not whole behavioral sequences and these short sequences are assembled into a large and complex milieu that could support complex memory consolidation.

  10. Applications of IBSOM and ETEM for solving the nonlinear chains of atoms with long-range interactions

    Science.gov (United States)

    Foroutan, Mohammadreza; Zamanpour, Isa; Manafian, Jalil

    2017-10-01

    This paper presents a number of new solutions obtained for solving a complex nonlinear equation describing dynamics of nonlinear chains of atoms via the improved Bernoulli sub-ODE method (IBSOM) and the extended trial equation method (ETEM). The proposed solutions are kink solitons, anti-kink solitons, soliton solutions, hyperbolic solutions, trigonometric solutions, and bellshaped soliton solutions. Then our new results are compared with the well-known results. The methods used here are very simple and succinct and can be also applied to other nonlinear models. The balance number of these methods is not constant contrary to other methods. The proposed methods also allow us to establish many new types of exact solutions. By utilizing the Maple software package, we show that all obtained solutions satisfy the conditions of the studied model. More importantly, the solutions found in this work can have significant applications in Hamilton's equations and generalized momentum where solitons are used for long-range interactions.

  11. Phase-Amplitude Coupling and Long-Range Phase Synchronization Reveal Frontotemporal Interactions during Visual Working Memory.

    Science.gov (United States)

    Daume, Jonathan; Gruber, Thomas; Engel, Andreas K; Friese, Uwe

    2017-01-11

    It has been suggested that cross-frequency phase-amplitude coupling (PAC), particularly in temporal brain structures, serves as a neural mechanism for coordinated working memory storage. In this magnetoencephalography study, we show that during visual working memory maintenance, temporal cortex regions, which exhibit enhanced PAC, interact with prefrontal cortex via enhanced low-frequency phase synchronization. Healthy human participants were engaged in a visual delayed match-to-sample task with pictures of natural objects. During the delay period, we observed increased spectral power of beta (20-28 Hz) and gamma (40-94 Hz) bands as well as decreased power of theta/alpha band (7-9 Hz) oscillations in visual sensory areas. Enhanced PAC between the phases of theta/alpha and the amplitudes of beta oscillations was found in the left inferior temporal cortex (IT), an area known to be involved in visual object memory. Furthermore, the IT was functionally connected to the prefrontal cortex by increased low-frequency phase synchronization within the theta/alpha band. Together, these results point to a mechanism in which the combination of PAC and long-range phase synchronization subserves enhanced large-scale brain communication. They suggest that distant brain regions might coordinate their activity in the low-frequency range to engage local stimulus-related processing in higher frequencies via the combination of long-range, within-frequency phase synchronization and local cross-frequency PAC. Working memory maintenance, like other cognitive functions, requires the coordinated engagement of brain areas in local and large-scale networks. However, the mechanisms by which spatially distributed brain regions share and combine information remain primarily unknown. We show that the combination of long-range, low-frequency phase synchronization and local cross-frequency phase-amplitude coupling might serve as a mechanism to coordinate memory processes across distant brain areas

  12. Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium

    Science.gov (United States)

    Takahashi, Akira; Seko, Atsuto; Tanaka, Isao

    2017-11-01

    Machine learning interatomic potentials (MLIPs) based on a large data set obtained by density functional theory calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of MLIPs, although MLIPs have been considered to be simply an accurate black-box description of atomic energy. We also construct the most accurate MLIP of elemental Ti ever reported using a linearized MLIP framework and many angular-dependent descriptors, which also corresponds to a generalization of the modified embedded atom method potential.

  13. Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Lagos, M J [Laboratorio Nacional de Luz SIncrotron, CP 6192, 13084-971 Campinas, SP (Brazil); Autreto, P A S; Rodrigues, V; Galvao, D S; Ugarte, D [Instituto de Fisica Gleb Wataghin, UNICAMP, CP 6165, 13083-970 Campinas, SP (Brazil); Legoas, S B [Departamento de Fisica, CCT, Universidade Federal de Roraima, 69304-000 Boa Vista, RR (Brazil); Sato, F, E-mail: dmugarte@ifi.unicamp.br [Departamento de Fisica, ICE, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, MG (Brazil)

    2011-03-04

    The origin of long interatomic distances in suspended gold atomic chains formed from stretched nanowires remains the object of debate despite the large amount of theoretical and experimental work. Here, we report new atomic resolution electron microscopy observations acquired at room and liquid-nitrogen temperatures and theoretical results from ab initio quantum molecular dynamics on chain formation and stability. These new data are suggestive that the long distances are due to contamination by carbon atoms originating from the decomposition of adsorbed hydrocarbon molecules.

  14. Elastic strain relaxation in interfacial dislocation patterns: II. From long- and short-range interactions to local reactions

    Science.gov (United States)

    Vattré, A.

    2017-08-01

    The long- and short-range interactions as well as planar reactions between two infinitely periodic sets of crossing dislocations are investigated using anisotropic elasticity theory in face- (fcc) and body- (bcc) centered cubic materials. Two preliminary cases are proposed to examine the substantial changes in the elastic stress states and the corresponding strain energies due to a slight rearrangement in the internal dislocation geometries and characters. In general, significant differences and discrepancies resulting from the considered cubic crystal structure and the approximation of isotropic elasticity are exhibited. In a third scenario, special attention is paid to connecting specific internal dislocation structures from the previous cases with non-equilibrium configurations predicted by the quantized Frank-Bilby equation for the (111) fcc and (110) bcc twist grain boundaries. The present solutions lead to the formation of energetically favorable dislocation junctions with non-randomly strain-relaxed configurations of lower energy. In particular, the local dislocation interactions and reactions form equilibrium hexagonal-shaped patterns with planar three-fold dislocation nodes without producing spurious far-field stresses.Numerical application results are presented from a selection of cubic metals including aluminum, copper, tantalum, and niobium. In contrast to the fcc materials, asymmetric dislocation nodes occur in the anisotropic bcc cases, within which the minimum-energy paths for predicting the fully strain-relaxed dislocation patterns depend on the Zener anisotropic factor with respect to unity. The associated changes in the dislocation structures as well as the removal of the elastic strain energy upon relaxations are quantified and also discussed.

  15. Energy transport in the three coupled α-polypeptide chains of collagen molecule with long-range interactions effect

    Science.gov (United States)

    Mvogo, Alain; Ben-Bolie, G. H.; Kofané, T. C.

    2015-06-01

    The dynamics of three coupled α-polypeptide chains of a collagen molecule is investigated with the influence of power-law long-range exciton-exciton interactions. The continuum limit of the discrete equations reveal that the collagen dynamics is governed by a set of three coupled nonlinear Schrödinger equations, whose dispersive coefficient depends on the LRI parameter r. We construct the analytic symmetric and asymmetric (antisymmetric) soliton solutions, which match with the structural features of collagen related with the acupuncture channels. These solutions are used as initial conditions for the numerical simulations of the discrete equations, which reveal a coherent transport of energy in the molecule for r > 3. The results also indicate that the width of the solitons is a decreasing function of r, which help to stabilize the solitons propagating in the molecule. To confirm further the efficiency of energy transport in the molecule, the modulational instability of the system is performed and the numerical simulations show that the energy can flow from one polypeptide chain to another in the form of nonlinear waves.

  16. The 3D structure of the immunoglobulin heavy-chain locus: implications for long-range genomic interactions.

    Science.gov (United States)

    Jhunjhunwala, Suchit; van Zelm, Menno C; Peak, Mandy M; Cutchin, Steve; Riblet, Roy; van Dongen, Jacques J M; Grosveld, Frank G; Knoch, Tobias A; Murre, Cornelis

    2008-04-18

    The immunoglobulin heavy-chain (Igh) locus is organized into distinct regions that contain multiple variable (V(H)), diversity (D(H)), joining (J(H)) and constant (C(H)) coding elements. How the Igh locus is structured in 3D space is unknown. To probe the topography of the Igh locus, spatial distance distributions were determined between 12 genomic markers that span the entire Igh locus. Comparison of the distance distributions to computer simulations of alternative chromatin arrangements predicted that the Igh locus is organized into compartments containing clusters of loops separated by linkers. Trilateration and triple-point angle measurements indicated the mean relative 3D positions of the V(H), D(H), J(H), and C(H) elements, showed compartmentalization and striking conformational changes involving V(H) and D(H)-J(H) elements during early B cell development. In pro-B cells, the entire repertoire of V(H) regions (2 Mbp) appeared to have merged and juxtaposed to the D(H) elements, mechanistically permitting long-range genomic interactions to occur with relatively high frequency.

  17. Iterative load-balancing method with multigrid level relaxation for particle simulation with short-range interactions

    Science.gov (United States)

    Furuichi, Mikito; Nishiura, Daisuke

    2017-10-01

    We developed dynamic load-balancing algorithms for Particle Simulation Methods (PSM) involving short-range interactions, such as Smoothed Particle Hydrodynamics (SPH), Moving Particle Semi-implicit method (MPS), and Discrete Element method (DEM). These are needed to handle billions of particles modeled in large distributed-memory computer systems. Our method utilizes flexible orthogonal domain decomposition, allowing the sub-domain boundaries in the column to be different for each row. The imbalances in the execution time between parallel logical processes are treated as a nonlinear residual. Load-balancing is achieved by minimizing the residual within the framework of an iterative nonlinear solver, combined with a multigrid technique in the local smoother. Our iterative method is suitable for adjusting the sub-domain frequently by monitoring the performance of each computational process because it is computationally cheaper in terms of communication and memory costs than non-iterative methods. Numerical tests demonstrated the ability of our approach to handle workload imbalances arising from a non-uniform particle distribution, differences in particle types, or heterogeneous computer architecture which was difficult with previously proposed methods. We analyzed the parallel efficiency and scalability of our method using Earth simulator and K-computer supercomputer systems.

  18. Sputtering of octatetraene by 15 keV C{sub 60} projectiles: Comparison of reactive interatomic potentials

    Energy Technology Data Exchange (ETDEWEB)

    Kanski, Michal; Maciazek, Dawid; Golunski, Mikolaj; Postawa, Zbigniew, E-mail: zbigniew.postawa@uj.edu.pl

    2017-02-15

    Highlights: • Probing the effect of interatomic potentials on sputtering of an octatetraene sample. • Problems with charge calculations are observed during cluster impact for ReaxFF. • COMB3 leads to a very low sputtering yield due to abrupt energy dissipation. • AIREBO is computationally the most efficient, while ReaxFF is more accurate. - Abstract: Molecular dynamics computer simulations have been used to probe the effect of the AIREBO, ReaxFF and COMB3 interatomic potentials on sputtering of an organic sample composed of octatetraene molecules. The system is bombarded by a 15 keV C{sub 60} projectile at normal incidence. The effect of the applied force fields on the total time of simulation, the calculated sputtering yield and the angular distribution of sputtered particles is investigated and discussed. It has been found that caution should be taken when simulating particles ejection from nonhomogeneous systems that undergo significant fragmentation described by the ReaxFF. In this case, the charge state of many particles is improper due to an inadequacy of a procedure used for calculating partial charges on atoms in molecules for conditions present during sputtering. A two-step simulation procedure is proposed to minimize the effect of this deficiency. There is also a possible problem with the COMB3 potential, at least at conditions present during cluster impact, as its results are very different from AIREBO or ReaxFF.

  19. Observation of fast and slow interatomic Coulombic decay in argon dimers induced by electron-impact ionization

    Science.gov (United States)

    Ren, Xueguang; Miteva, Tsveta; Kolorenč, Přemysl; Gokhberg, Kirill; Kuleff, Alexander I.; Cederbaum, Lorenz S.; Dorn, Alexander

    2017-09-01

    We investigate the interatomic Coulombic decay (ICD) in argon dimers induced by electron-impact ionization (E0=90 eV ) using a multiparticle coincidence experiment in which the momentum vectors and, consequently, the kinetic energies for electrons and fragment ions are determined. The signature of the ICD process is obtained from a correlation map between ejected electron energy and kinetic energy release (KER) for Ar++Ar+ fragment ions where low-energy ICD electrons can be identified. Furthermore, two types of ICD processes, termed fast and slow interatomic decay, are separated by the ICD initial-state energies and projectile energy losses. The dependence of the energies of emitted low-energy ICD electrons on the initial-state energy is studied. ICD electron energy spectra and KER spectra are obtained separately for fast and slow decay processes where the KER spectra for the slow decay channel are strongly influenced by nuclear motion. The KER and ICD electron energy spectra are well reproduced by ab initio calculations.

  20. The interaction of O2 with the surface of polycrystalline gadolinium at the temperature range 300-670 K

    Science.gov (United States)

    Cohen, S.; Shamir, N.; Mintz, M. H.; Jacob, I.; Zalkind, S.

    2011-08-01

    Auger-Electron-Spectroscopy (AES) and Direct-Recoils-Spectrometry (DRS) were applied to study the interaction of O2 with a polycrystalline gadolinium surface, in the temperature range 300-670 K and oxygen pressure up to 2 × 10- 6 Torr. It has been found that initial uptake of oxygen, at coverage measurable by the techniques used here, results in rapid oxide island formation. The subsurface is believed to be a mixture of oxide particles and oxygen dissolved in the Gd metal, the latter being the mobile species, even at relatively low temperatures.Enhanced inward diffusion of oxygen starts as early as 420 K and dictates the surface oxygen concentration and effective thickness of the forming oxide. The oxygen accumulation rate at the near-surface region, as measured by the O(KLL) AES signal intensity, goes through a maximum as a function of temperature at 420 K. This is a result of the combination of still efficient oxygen chemisorption that increases surface occupation and slow inward diffusion. The thickest oxide, ~ 1.7 nm, is formed at 300 K and its effective thickness was found to decrease with increasing temperature (due to oxygen dissolution into the metal bulk).Diffusion coefficients of the oxygen dissolution into the bulk were evaluated for various temperatures utilizing models for infinitely thin oxide layer and thick oxide layer, respectively. The best fit under our experimental procedure was obtained by the thick layer model, and the coefficients that were calculated are D0 = 2.2 × 10- 16m2s- 1 and Ea = 46kJ/mol.

  1. Human-climate-environment interactions during the past 4000 years in the Taurus Mountain Range, SW Turkey

    Science.gov (United States)

    Verstraeten, Gert; Broothaerts, Nils; Van Loo, Maarten; Poblome, Jeroen; Degryse, Patrick

    2017-04-01

    The Eastern Mediterranean has been an area of intense human occupation since the early Neolithic. However, contrary to many temperate environments in NW Europe, human pressure on the landscape did not follow a linear trajectory from the Neolithic to the present, but is rather characterised by cycles of land cover expansion and contraction. Here, we provide a synthesis of human-climate-environment interactions in the region of the antique city of Sagalassos in the Taurus mountain range of SW Turkey. The combination of archaeological, palynological and geomorphological data, together with geochemical sediment provenancing and spatial modelling techniques, enabled to reconstruct the relative importance of anthropogenic pressure and climatic changes on the environment. The sensitivity of the landscape towards anthropogenic disturbance is strongly controlled by the geomorphic-tectonic setting, as well as by important feedback mechanisms in the soil system. The first major clearing of the landscape in the Iron Age led to a peak in soil erosion, but also to soil exhaustion limiting erosion rates in subsequent periods. Soil erosion and sediment delivery is more limited during the main occupation phases of the Roman Imperial Period. Periods with more favorable climate in the Roman and Mid-Byzantine periods resulted in the occupation of more isolated parts of the territory (i.e. higher up in the mountains), whilst a decrease in human pressure can be observed during the Early Byzantine and Ottoman periods related to less favorable conditions. Such smaller and short-lasting bursts of human occupation did not significanlty impact the environment. Only in the last two hundred years, human pressure reached similar values as those encountered in the classical period.

  2. Researching Complex Heat, Air and Moisture Interactions for a Wide-Range of Building Envelope Systems and Environmental Loads

    Energy Technology Data Exchange (ETDEWEB)

    Karagiozis, A.N.

    2007-05-15

    This document serves as the final report documenting work completed by Oak Ridge National Laboratory (ORNL) and the Fraunhofer Institute in Building Physics (Holzkirchen, Germany) under an international CRADA No. 0575 with Fraunhofer Institute of Bauphysics of the Federal Republic of Germany for Researching Complex Heat, Air and Moisture Interactions for a Wide Range of Building Envelope Systems and Environmental Loads. This CRADA required a multi-faceted approach to building envelope research that included a moisture engineering approach by blending extensive material property analysis, laboratory system and sub-system thermal and moisture testing, and advanced moisture analysis prediction performance. The Participant's Institute for Building physics (IBP) and the Contractor's Buildings Technology Center (BTC) identified potential research projects and activities capable of accelerating and advancing the development of innovative, low energy and durable building envelope systems in diverse climates. This allowed a major leverage of the limited resources available to ORNL to execute the required Department of Energy (DOE) directives in the area of moisture engineering. A joint working group (ORNL and Fraunhofer IBP) was assembled and a research plan was executed from May 2000 to May 2005. A number of key deliverables were produced such as adoption of North American loading into the WUFI-software. in addition the ORNL Weather File Analyzer was created and this has been used to address environmental loading for a variety of US climates. At least 4 papers have been co-written with the CRADA partners, and a chapter in the ASTM Manual 40 on Moisture Analysis and Condensation Control. All deliverables and goals were met and exceeded making this collaboration a success to all parties involves.

  3. Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

    Science.gov (United States)

    Chan, C. H.; Brown, G.; Rikvold, P. A.

    2017-11-01

    We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions) [P. A. Rikvold et al., Phys. Rev. B 93, 064109 (2016), 10.1103/PhysRevB.93.064109]. The results are obtained by a recently introduced, macroscopically constrained Wang-Landau Monte Carlo simulation method [Phys. Rev. E 95, 053302 (2017), 10.1103/PhysRevE.95.053302]. The method's computational efficiency enables calculation of thermodynamic quantities for a wide range of temperatures, applied fields, and long-range interaction strengths. For long-range interactions of intermediate strength, tricritical points in the phase diagrams are replaced by pairs of critical end points and mean-field critical points that give rise to horn-shaped regions of metastability. The corresponding free-energy landscapes offer insights into the nature of asymmetric, multiple hysteresis loops that have been experimentally observed in spin-crossover materials characterized by competing short-range interactions and long-range elastic interactions.

  4. When opposites repel: from metastability to extended chiral spin textures in spin ice with short-range topological-defect interactions

    OpenAIRE

    Udagawa, Masafumi; Jaubert, Ludovic D.C.; Castelnovo, Claudio; Moessner, Roderich

    2016-01-01

    We study the interplay of topological bottlenecks and energetic barriers to equilibration in a Coulomb spin liquid where a short-range energetic coupling between defects charged under an emergent gauge field supplements their entropic long-range Coulomb interaction. This work is motivated by the prevalence of memory effects observed across a wide range of geometrically frustrated magnetic materials, possibly including the spontaneous Hall effect observed in Pr2Ir2O7. Our model is canonical sp...

  5. Long-range Order in One-dimensional Spinless Fermi Gas with Attractive Dipole-Dipole Interaction

    OpenAIRE

    Yan, Zhongbo; Chen, Liang; Wan, Shaolong

    2013-01-01

    One-dimensional spinless Fermi gas with attractive dipole-dipole interaction is investigated. Results obtained show when the interaction is weak, the excitation spectrum is linear and the superconducting correlation function decays as power law, indicating the validity of the Tomonaga-Luttinger (TL) liquid picture. However, when the interaction reaches a critical value, the excitation spectrum is nonlinear and the superconducting correlation function keeps finite for infinity separation, indi...

  6. Empirical description of the hadron-hadron and hadron-nucleus interaction at the accelerator energy range

    Science.gov (United States)

    Kubiak, G.; Szabelski, J.; Wdowczyk, J.; Kempa, J.; Piotrowska, A.

    1985-01-01

    Taking into account several assumptions, a formula is transformed into two expressions for kaon and baryon plus antibaryon production in proton interaction and for pion production in pion interactions. Combining both formulae, expression are obtained for the spectrum of kaons and baryons plus antibaryons produced in the meson interactions. For analysis of the cosmic ray propagation in the atmosphere in actual fact, instead of the formulae for interactions of protons and mesons with protons, formulae appropriate for interactions with air nuclei was used. Using the method outlined among others by Elias et al. (1980) simple corrections were introduced to the derived expressions to account for the fact that the target is an air nucleus.

  7. Interatomic Coulombic Decay as a New Source of Low Energy Electrons in slow Ion-Dimer Collisions

    CERN Document Server

    Iskandar, W; Leredde, A; Flechard, X; Gervais, B; Guillous, S; Hennecart, D; Mery, A; Rangama, J; Zhou, C L; Shiromaru, H; Cassimi, A

    2014-01-01

    We provide the experimental evidence that the single electron capture process in slow collisions between O$^{3+}$ ions and neon dimer targets leads to an unexpected production of low-energy electrons. This production results from the interatomic Coulombic decay process, subsequent to inner shell single electron capture from one site of the neon dimer. Although pure one-electron capture from inner shell is expected to be negligible in the low collision energy regime investigated here, the electron production due to this process overtakes by one order of magnitude the emission of Auger electrons by the scattered projectiles after double-electron capture. This feature is specific to low charge states of the projectile: similar studies with Xe$^{20+}$ and Ar$^{9+}$ projectiles show no evidence of inner shell single-electron capture. The dependence of the process on the projectile charge state is interpreted using simple calculations based on the classical over the barrier model.

  8. Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: An application to graphene

    Science.gov (United States)

    Lee, Ching Hua; Gan, Chee Kwan

    2017-07-01

    Phonon-mediated thermal conductivity, which is of great technological relevance, arises due fundamentally to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal conductivity remain challenging, primarily due to the high computational cost of anharmonic interatomic force constant (IFC) calculations. Meanwhile, the related anharmonic phenomenon of thermal expansion is much more tractable, being computable from the Grüneisen parameters associated with phonon frequency shifts due to crystal deformations. In this work, we propose an approach for computing the largest cubic IFCs from the Grüneisen parameter data. This allows an approximate determination of the thermal conductivity via a much less expensive route. The key insight is that although the Grüneisen parameters cannot possibly contain all the information on the cubic IFCs, being derivable from spatially uniform deformations, they can still unambiguously and accurately determine the largest and most physically relevant ones. By fitting the anisotropic Grüneisen parameter data along judiciously designed deformations, we can deduce (i.e., reverse-engineer) the dominant cubic IFCs and estimate three-phonon scattering amplitudes. We illustrate our approach by explicitly computing the largest cubic IFCs and thermal conductivity of graphene, especially for its out-of-plane (flexural) modes that exhibit anomalously large anharmonic shifts and thermal conductivity contributions. Our calculations on graphene not only exhibit reasonable agreement with established density-functional theory results, but they also present a pedagogical opportunity for introducing an elegant analytic treatment of the Grüneisen parameters of generic two-band models. Our approach can be readily extended to more complicated crystalline materials with nontrivial anharmonic lattice effects.

  9. Molecular structure, interatomic interactions and vibrational analysis of 1,4-diazabicyclo[3.2.1]octane parent ring system

    Science.gov (United States)

    Britvin, Sergey N.; Rumyantsev, Andrey M.; Zobnina, Anastasia E.; Padkina, Marina V.

    2017-02-01

    Molecular structure of 1,4-diazabicyclo[3.2.1]octane, a parent ring of TAN1251 family of alkaloids, is herein characterized for the first time in comparison with the structure of nortropane (8-azabicyclo[3.2.1]octane), the parent framework of tropane ring system. The methods of study involve X-ray structural analysis, DFT geometry optimizations with infrared frequency calculations followed by natural bond orbital (NBO) analysis, and vibrational analysis of infrared spectrum.

  10. Belowground Plant–Herbivore Interactions Vary among Climate-Driven Range-Expanding Plant Species with Different Degrees of Novel Chemistry

    Directory of Open Access Journals (Sweden)

    Rutger A. Wilschut

    2017-10-01

    Full Text Available An increasing number of studies report plant range expansions to higher latitudes and altitudes in response to global warming. However, consequences for interactions with other species in the novel ranges are poorly understood. Here, we examine how range-expanding plant species interact with root-feeding nematodes from the new range. Root-feeding nematodes are ubiquitous belowground herbivores that may impact the structure and composition of natural vegetation. Because of their ecological novelty, we hypothesized that range-expanding plant species will be less suitable hosts for root-feeding nematodes than native congeneric plant species. In greenhouse and lab trials we compared nematode preference and performance of two root-feeding nematode species between range-expanding plant species and their congeneric natives. In order to understand differences in nematode preferences, we compared root volatile profiles of all range-expanders and congeneric natives. Nematode preferences and performances differed substantially among the pairs of range-expanders and natives. The range-expander that had the most unique volatile profile compared to its related native was unattractive and a poor host for nematodes. Other range-expanding plant species that differed less in root chemistry from native congeners, also differed less in nematode attraction and performance. We conclude that the three climate-driven range-expanding plant species studied varied considerably in their chemical novelty compared to their congeneric natives, and therefore affected native root-feeding nematodes in species-specific ways. Our data suggest that through variation in chemical novelty, range-expanding plant species may vary in their impacts on belowground herbivores in the new range.

  11. Quantum-optical magnets with competing short- and long-range interactions: Rydberg-dressed spin lattice in an optical cavity

    Directory of Open Access Journals (Sweden)

    Jan Gelhausen, Michael Buchhold, Achim Rosch, Philipp Strack

    2016-10-01

    Full Text Available The fields of quantum simulation with cold atoms [1] and quantum optics [2] are currently being merged. In a set of recent pathbreaking experiments with atoms in optical cavities [3,4] lattice quantum many-body systems with both, a short-range interaction and a strong interaction potential of infinite range -mediated by a quantized optical light field- were realized. A theoretical modelling of these systems faces considerable complexity at the interface of: (i spontaneous symmetry-breaking and emergent phases of interacting many-body systems with a large number of atoms $N\\rightarrow\\infty$, (ii quantum optics and the dynamics of fluctuating light fields, and (iii non-equilibrium physics of driven, open quantum systems. Here we propose what is possibly the simplest, quantum-optical magnet with competing short- and long-range interactions, in which all three elements can be analyzed comprehensively: a Rydberg-dressed spin lattice [5] coherently coupled to a single photon mode. Solving a set of coupled even-odd sublattice Master equations for atomic spin and photon mean-field amplitudes, we find three key results. (R1: Superradiance and a coherent photon field can coexist with spontaneously broken magnetic translation symmetry. The latter is induced by the short-range nearest-neighbor interaction from weakly admixed Rydberg levels. (R2: This broken even-odd sublattice symmetry leaves its imprint in the light via a novel peak in the cavity spectrum beyond the conventional polariton modes. (R3: The combined effect of atomic spontaneous emission, drive, and interactions can lead to phases with anomalous photon number oscillations. Extensions of our work include nano-photonic crystals coupled to interacting atoms and multi-mode photon dynamics in Rydberg systems.

  12. Effect of next-nearest-neighbour interaction on dx2−y2-wave ...

    Indian Academy of Sciences (India)

    In this class of systems the strength of the interactions between ... in real materials. The interaction values decrease with increasing interatomic dis- tances in the lattice and have important consequences on the characteristics of the strongly ... neighbour interactions by an exact method is important for these materials.

  13. A mean field study of quantum transitions in a spin-1/2 XY chain with a transverse long-range interaction

    Science.gov (United States)

    Sousa, H. S.; de Lima, J. P.; Costa, N. C.; Lyra, M. L.; Gonçalves, L. L.

    2017-11-01

    We study the anisotropic one-dimensional XY model (s = 1/2 ) with uniform long-range interaction between the transverse components of the spins. The solution of the model was obtained by using the Jordan-Wigner transformation, and by treating the four fermion term within the mean field approximation. The proposed approximation reproduces the known exact results for two limiting cases of the model, namely, the isotropic model with long-range interaction and the anisotropic model without long-range interaction. Explicit expressions are obtained for the Helmholtz free energy, the induced magnetization and the isothermal susceptibility at arbitrary temperatures. Special attention is given to the study of quantum critical behaviour at T = 0 , by determining the phase diagram for the quantum phase transitions, and it is shown that the system presents a critical behaviour analogous to the one presented by isotropic model with long-range interaction. The spontaneous magnetization is also determined, at T = 0 , and we show that our results obtained by mean field approximation are in good agreement with those obtained by exact diagonalization of a finite chain; a comparison is also made with already known results.

  14. Collagen mimetic peptide discs promote assembly of a broad range of natural protein fibers through hydrophobic interactions.

    Science.gov (United States)

    McGuinness, Kenneth; Nanda, Vikas

    2017-07-19

    Collagen mimetic peptides that alone formed two-dimensional nanoscale discs driven by hydrophobic interactions were shown in electron microscopy studies to also co-assemble with natural fibrous proteins to produce discs-on-a-string (DoS) nanostructures. In most cases, peptide discs also facilitated bundling of the protein fibers. This provides insight into how synthetic and natural proteins may be combined to develop multicomponent, multi-dimensional architectures at the nanoscale.

  15. Brownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerization

    Science.gov (United States)

    Prabhu, A.; Babu, S. B.; Dolado, J. S.; Gimel, J.-C.

    2014-07-01

    We present a novel simulation technique derived from Brownian cluster dynamics used so far to study the isotropic colloidal aggregation. It now implements the classical Kern-Frenkel potential to describe patchy interactions between particles. This technique gives access to static properties, dynamics and kinetics of the system, even far from the equilibrium. Particle thermal motions are modeled using billions of independent small random translations and rotations, constrained by the excluded volume and the connectivity. This algorithm, applied to a single polymer chain leads to correct static and dynamic properties, in the framework where hydrodynamic interactions are ignored. By varying patch angles, various local chain flexibilities can be obtained. We have used this new algorithm to model step-growth polymerization under various solvent qualities. The polymerization reaction is modeled by an irreversible aggregation between patches while an isotropic finite square-well potential is superimposed to mimic the solvent quality. In bad solvent conditions, a competition between a phase separation (due to the isotropic interaction) and polymerization (due to patches) occurs. Surprisingly, an arrested network with a very peculiar structure appears. It is made of strands and nodes. Strands gather few stretched chains that dip into entangled globular nodes. These nodes act as reticulation points between the strands. The system is kinetically driven and we observe a trapped arrested structure. That demonstrates one of the strengths of this new simulation technique. It can give valuable insights about mechanisms that could be involved in the formation of stranded gels.

  16. Quantum chemical calculations of interatomic potentials for computer simulation of solids

    Science.gov (United States)

    1977-01-01

    A comprehensive mathematical model by which the collective behavior of a very large number of atoms within a metal or alloy can accurately be simulated was developed. Work was done in order to predict and modify the strength of materials to suit our technological needs. The method developed is useful in studying atomic interactions related to dislocation motion and crack extension.

  17. Interaction of electromagnetic radiation in the 20-200 GHz frequency range with arrays of carbon nanotubes with ferromagnetic nanoparticles.

    Science.gov (United States)

    Atdayev, Agylych; Danilyuk, Alexander L; Prischepa, Serghej L

    2015-01-01

    The interaction of electromagnetic radiation with a magnetic nanocomposite based on carbon nanotubes (CNT) is considered within the model of distributed random nanoparticles with a core-shell morphology. The approach is based on a system composed of a CNT conducting resistive matrix, ferromagnetic inductive nanoparticles and the capacitive interface between the CNT matrix and the nanoparticles, which form resonance resistive-inductive-capacitive circuits. It is shown that the influence of the resonant circuits leads to the emergence of specific resonances, namely peaks and valleys in the frequency dependence of the permeability of the nanocomposite, and in the frequency dependence of the reflection and transmission of electromagnetic radiation.

  18. Interaction of electromagnetic radiation in the 20–200 GHz frequency range with arrays of carbon nanotubes with ferromagnetic nanoparticles

    Directory of Open Access Journals (Sweden)

    Agylych Atdayev

    2015-04-01

    Full Text Available The interaction of electromagnetic radiation with a magnetic nanocomposite based on carbon nanotubes (CNT is considered within the model of distributed random nanoparticles with a core–shell morphology. The approach is based on a system composed of a CNT conducting resistive matrix, ferromagnetic inductive nanoparticles and the capacitive interface between the CNT matrix and the nanoparticles, which form resonance resistive–inductive–capacitive circuits. It is shown that the influence of the resonant circuits leads to the emergence of specific resonances, namely peaks and valleys in the frequency dependence of the permeability of the nanocomposite, and in the frequency dependence of the reflection and transmission of electromagnetic radiation.

  19. Exact Wave Packet Dynamics of Singlet Fission in Unsubstituted and Substituted Polyene Chains within Long-Range Interacting Models

    CERN Document Server

    Prodhan, Suryoday

    2016-01-01

    Singlet fission is a potential pathway for significant enhancement of efficiency in organic solar cells. In this article, we have studied singlet fission in a pair of polyene molecules employing exact many-body wave packet dynamics. The individual molecules are treated within Hubbard and Pariser-Parr-Pople (PPP) models and the interaction between them involves transfer terms, intersite electron repulsions and site charge-bond charge repulsion terms. Initial wave packet is constructed from excited singlet state of one molecule and ground state of the other. Time development of this wave packet under the influence of intermolecular interactions is followed within the Schr\\"{o}dinger picture by an efficient predictor-corrector scheme. In unsubstituted Hubbard and PPP chains, $2{}^1A$ excited singlet state leads to significant fission yield while the $1{}^1B$ state gives negligible fission yield. On substitution by donor-acceptor groups of moderate strength, singlet state derived from $1{}^1B$ state also gives si...

  20. The impact of long-range electron-hole interaction on the charge separation yield of molecular photocells

    Science.gov (United States)

    Nemati Aram, Tahereh; Ernzerhof, Matthias; Asgari, Asghar; Mayou, Didier

    2017-01-01

    We discuss the effects of charge carrier interaction and recombination on the operation of molecular photocells. Molecular photocells are devices where the energy conversion process takes place in a single molecular donor-acceptor complex attached to electrodes. Our investigation is based on the quantum scattering theory, in particular on the Lippmann-Schwinger equation; this minimizes the complexity of the problem while providing useful and non-trivial insight into the mechanism governing photocell operation. In this study, both exciton pair creation and dissociation are treated in the energy domain, and therefore there is access to detailed spectral information, which can be used as a framework to interpret the charge separation yield. We demonstrate that the charge carrier separation is a complex process that is affected by different parameters, such as the strength of the electron-hole interaction and the non-radiative recombination rate. Our analysis helps to optimize the charge separation process and the energy transfer in organic solar cells and in molecular photocells.

  1. Comment on 'Field ion microscopy characterized tips in noncontact atomic force microscopy: Quantification of long-range force interactions'

    OpenAIRE

    Paul, William; Grütter, Peter

    2013-01-01

    A recent article by Falter et al. (Phys. Rev. B 87, 115412 (2013)) presents experimental results using field ion microscopy characterized tips in noncontact atomic force microscopy in order to characterize electrostatic and van der Waals long range forces. In the article, the tip radius was substantially underestimated at ~4.7 nm rather than ~8.1 nm due to subtleties in the application of the ring counting method. We point out where common errors in ring counting arise in order to benefit fut...

  2. Annihilation range and final-state interaction in p¯p annihilation into π-π+

    Science.gov (United States)

    El-Bennich, B.; Kloet, W. M.; Loiseau, B.

    2003-07-01

    The large set of accurate data on differential cross section and analyzing power from the CERN LEAR experiment on p¯p→π-π+, in the range from 360 to 1550 MeV/c, is well reproduced within a distorted wave approximation approach. The initial p¯p scattering wave functions originate from a recent N¯N model. The transition operator is obtained from a combination of the 3P0 and 3S1 quark-antiquark annihilation mechanisms. A good fit to the data, in particular, the reproduction of the double-dip structure observed in the analyzing powers, requires quark wave functions for proton, antiproton, and pions with radii slightly larger than the respective measured charge radii. This corresponds to an increase in the range of the annihilation mechanisms, and consequently, the amplitudes for total angular momentum J=2 and higher are much larger than in previous approaches. The final-state ππ wave functions, parametrized in terms of ππ phase shifts and inelasticities, are also a very important ingredient for the fine tuning of the fit to the observables.

  3. Atomistic simulations of screw dislocations in bcc tungsten: From core structures and static properties to interaction with vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Ke [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Niu, Liang-Liang [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Department of Nuclear Engineering and Radiological Science, University of Michigan, Ann Arbor, MI 48109 (United States); Jin, Shuo, E-mail: jinshuo@buaa.edu.cn [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Shu, Xiaolin [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China); Xie, Hongxian [School of Mechanical Engineering, Hebei University of Technology, Tianjin 300132 (China); Wang, Lifang; Lu, Guang-Hong [School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing 100191 (China)

    2017-02-15

    Atomistic simulations have been used to investigate the core structures, static properties of isolated 1/2 <1 1 1> screw dislocations, and their interaction with vacancies in bcc tungsten (W) based on three empirical interatomic potentials. Differential displacement maps show that only one embedded atom method potential is able to reproduce the compact non-degenerate core as evidenced by ab initio calculations. The obtained strain energy and stress distribution from atomistic simulations are, in general, consistent with elasticity theory predictions. In particular, one component of the calculated shear stress, which is not present according to elasticity theory, is non-negligible in the core region of our dislocation model. The differences between the results calculated from three interatomic potentials are in details, such as the specific value and the symmetry, but the trend of spatial distributions of static properties in the long range are close to each other. By calculating the binding energies between the dislocations and vacancies, we demonstrate that the dislocations act as vacancy sinks, which may be important for the nucleation and growth of hydrogen bubbles in W under irradiation.

  4. With or without you: Effects of the concurrent range expansion of an herbivore and its natural enemy on native species interactions.

    Science.gov (United States)

    Carrasco, David; Desurmont, Gaylord A; Laplanche, Diane; Proffit, Magali; Gols, Rieta; Becher, Paul G; Larsson, Mattias C; Turlings, Ted C J; Anderson, Peter

    2018-02-01

    Global climatic changes may lead to the arrival of multiple range-expanding species from different trophic levels into new habitats, either simultaneously or in quick succession, potentially causing the introduction of manifold novel interactions into native food webs. Unraveling the complex biotic interactions between native and range-expanding species is critical to understand the impact of climate change on community ecology, but experimental evidence is lacking. In a series of laboratory experiments that simulated direct and indirect species interactions, we investigated the effects of the concurrent arrival of a range-expanding insect herbivore in Europe, Spodoptera littoralis, and its associated parasitoid Microplitis rufiventris, on the native herbivore Mamestra brassicae, and its associated parasitoid Microplitis mediator, when co-occurring on a native plant, Brassica rapa. Overall, direct interactions between the herbivores were beneficial for the exotic herbivore (higher pupal weight than the native herbivore), and negative for the native herbivore (higher mortality than the exotic herbivore). At the third trophic level, both parasitoids were unable to parasitize the herbivore they did not coexist with, but the presence of the exotic parasitoid still negatively affected the native herbivore (increased mortality) and the native parasitoid (decreased parasitism rate), through failed parasitism attempts and interference effects. Our results suggest different interaction scenarios depending on whether S. littoralis and its parasitoid arrive to the native tritrophic system separately or concurrently, as the negative effects associated with the presence of the parasitoid were dependent on the presence of the exotic herbivore. These findings illustrate the complexity and interconnectedness of multitrophic changes resulting from concurrent species arrival to new environments, and the need for integrating the ecological effects of such arrivals into the general

  5. Genotype by environment interaction for carcass traits and intramuscular fat content in heavy Iberian pigs fattened in two different free-range systems

    Directory of Open Access Journals (Sweden)

    Juan M. García Casco

    2014-04-01

    Full Text Available Genotype by environment interaction (G×E is a potential source of reduced efficiency in genetic improvement programs in livestock. The objective of the current work consisted of checking the existence of G×E interaction in carcass traits and in intramuscular fat content (IMF in Iberian pigs fattened in two free-range systems. Genetic component and estimated breeding values (EBV of the percentage of hams, shoulders and loins and IMF in loin were obtained from records of 4,348 and 1,818 pigs fattened in campo (C and montanera (M systems, respectively. A multitrait model where the performances of each system are considered as different traits was implemented. Three selection indexes were built with different treatments about the quality trait, two of them based in the optimal trait theory. The Pearson correlation between EBV and indexes and the Spearman correlation between the rankings of progenies of 21 boars fattened in both systems were calculated. Heritability results were different in both systems (h2 range from 0.43 to 0.66 and from 0.24 to 0.33 in C and M system, respectively and genetic correlation of same traits expressed in the two systems also pointed out to a weak G×E interaction (0.64, 0.67 and 0.66 in hams, shoulders and IMF, respectively. Pearson and Spearman correlations were always significantly different to 1. The obtained results advised to consider this G×E interaction in the analysis model of a breeding program focused on free range production system and to include IMF in the index selection assuming an optimum range for this quality trait, in order to avoid negative effects of selection for carcass performances.

  6. Effect of the band structure in a rigorous two-body model with long-range interactions in 1D optical lattices

    Science.gov (United States)

    Kristensen, Tom; Simoni, Andrea; Launay, Jean-Michel

    2016-05-01

    We compute scattering and bound state properties for two ultracold molecules in a pure 1D optical lattice. We introduce reference functions with complex quasi-momentum that naturally account for the effect of excited energy bands. Our exact results for a short-range interaction are first compared with the simplest version of the standard Bose-Hubbard (BH) model. Such comparison allows us to highlight the effect of the excited bands, of the non-on-site interaction and of tunneling with distant neighbor, that are not taken into account in the BH model. The effective interaction can depend strongly on the particle quasi-momenta and can present a resonant behavior even in a deep lattice. As a second step, we study scattering of two polar particles in the optical lattice. Peculiar Wigner threshold laws stem from the interplay of the long range dipolar interaction and the presence of the energy bands. We finally assess the validity of an extended Bose-Hubbard model for dipolar gases based on our exact two-body calculations. This work was supported by the Agence Nationale de la Recherche (Contract No. ANR-12-BS04-0020-01).

  7. Quantification of the validity of simulations based on Geant4 and FLUKA for photo-nuclear interactions in the high energy range

    Directory of Open Access Journals (Sweden)

    Quintieri Lina

    2017-01-01

    Full Text Available Photo-nuclear interactions are relevant in many research fields of both fundamental and applied physics and, for this reason, accurate Monte Carlo simulations of photo-nuclear interactions can provide a valuable and indispensable support in a wide range of applications (i.e from the optimisation of photo-neutron source target to the dosimetric estimation in high energy accelerator, etc. Unfortunately, few experimental photo-nuclear data are available above 100 MeV, so that, in the high energy range (from hundreds of MeV up to GeV scale, the code predictions are based on physical models. The aim of this work is to compare the predictions of relevant observables involving photon-nuclear interaction modelling, obtained with GEANT4 and FLUKA, to experimental data (if available, in order to assess the code estimation reliability, over a wide energy range. In particular, the comparison of the estimated photo-neutron yields and energy spectra with the experimental results of the n@BTF experiment (carried out at the Beam Test Facility of DaΦne collider, in Frascati, Italy is here reported and discussed. Moreover, the preliminary results of the comparison of the cross sections used in the codes with the“evaluated’ data recommended by the IAEA are also presented for some selected cases (W, Pb, Zn.

  8. Test for the presence of long-ranged Coulomb interactions in thin TiN films near the superconductor-insulator transition

    Energy Technology Data Exchange (ETDEWEB)

    Kronfeldner, Klaus; Strunk, Christoph [Institute for Experimental and Applied Physics, University of Regensburg (Germany); Baturina, Tatyana [A.V. Rzhanov Institute of Semiconductor Physics, SB RAS (Russian Federation)

    2016-07-01

    We have measured the conductance of square shaped TiN films on the superconducting and the insulating side of the superconductor/insulator transition. The conductance shows thermally activated behaviour with an activation energy k{sub B}T{sub 0}(L) ∝ lnL, with L being the lateral size of the squares. Such behavior is consistent with 2D long-ranged Coulomb interactions with a large electrostatic screening length Λ ≅ 200 μm. To independently test whether long ranged Coulomb interactions can be responsible for the observed size dependence we compare R(T,B) of a large TiN film in the critical region with and without a screening Pd layer in a distance t ∼ 60 nm to the TiN film. The screening Pd-layer is expected to reduce the activation energy from ∝ ln [min(L,Λ)] to ∝ ln(t) and the thermally activated resistance in films with L >or similar Λ by the large number Λ/t ≅ 3000. In contrast, our experiment showed no significant reduction of R(T) and T{sub 0}. This suggests that the measured size dependent conductance of our TiN film is not related to long-ranged Coulomb interactions.

  9. Molecular magnetism of a linear Fe(III)-Mn(II)-Fe(III) complex. Influence of long-range exchange interaction

    Science.gov (United States)

    Lengen, M.; Bill, E.; Butzlaff, C.; Trautwein, A. X.; Winter, M.; Chaudhuri, P.

    1994-12-01

    The magnetic properties of [L-Fe(III)-dmg3Mn(II)-Fe(III)-L] (ClO4)2 have been characterized by magnetic susceptibility, EPR, and Mössbauer studies. L represents 1,4,7-trimethyl-, 1,4,7-triazacyclononane and dmg represents dimethylglyoxime. X-ray diffraction measurements yield that the arrangement of the three metal centers is strictly linear with atomic distances d Fe-Mn=0.35 nm and d Fe-Fe=0.7 nm. Magnetic susceptibility measurements (3 295 K) were analyzed in the framework of the spin-Hamiltonian formalism considering Heisenberg exchange and Zeeman interaction: Ĥ= J Fe-Mn( S Fe1+ S Fe2) S Mn + J Fe-Fe( S Fe1 S Fe2) +gΜB S total B. The spins S Fe1= S Fe2 = S Mn=5/2 of the complex are antiferromagnetically coupled, yielding a total spin of S total=5/2 with exchange coupling constants F Fe-Mn=13.4 cm-1 and J Fe-Fe= 4.5 cm-1. Magnetically split Mössbauer spectra were recorded at 1.5 K under various applied fields (20 m T, 170 mT, 4T). The spin-Hamiltonian analysis of these spectra yields isotropic magnetic hyperfine coupling with A total/( g N Μ N)=-18.5 T. The corresponding local component A Fe is related to A total via spin-projection: A total=(6/7)AFe. The resulting A Fe/( g NΜN)=-21.6 T is in agreement with standard values of ferric high-spin complexes. Spin-Hamiltonian parameters as obtained from Mössbauer studies and exchange coupling constants as derived from susceptibility measurements are corroborated by temperature-dependent EPR studies.

  10. Molecular magnetism of a linear Fe(III)-Mn(II)-Fe(III) complex. Influence of long-range exchange interaction

    Energy Technology Data Exchange (ETDEWEB)

    Lengen, M. [Medizinische Univ. Luebeck (Germany). Inst. fuer Physik; Bill, E. [Medizinische Univ. Luebeck (Germany). Inst. fuer Physik; Butzlaff, C. [Medizinische Univ. Luebeck (Germany). Inst. fuer Physik; Trautwein, A.X. [Medizinische Univ. Luebeck (Germany). Inst. fuer Physik; Winter, M. [Anorganische Chemie 1, Ruhr-Univ., Bochum (Germany); Chaudhuri, P. [Anorganische Chemie 1, Ruhr-Univ., Bochum (Germany)

    1994-11-01

    The magnetic properties of [L-Fe(III)-dmg{sub 3}Mn(II)-Fe(III)-L] (ClO{sub 4}){sub 2} have been characterized by magnetic susceptibility, EPR, and Moessbauer studies. L represents 1,4,7-trimethyl-,1,4,7-triazacyclononane and dmg represents dimethylglyoxime. X-ray diffraction measurements yield that the arrangement of the three metal centers is strictly linear with atomic distances d{sub Fe-Mn} = 0.35 nm and d{sub Fe-Fe} = 0.7 nm. Magnetic susceptibility measurements (3-295 K) were analyzed in the framework of the spin-Hamiltonian formalism considering Heisenberg exchange and Zeeman interaction: H = J{sub Fe-Mn} (S{sub Fe1} + S{sub Fe2})S{sub Mn} + J{sub Fe-Fe}S{sub Fe1}S{sub Fe2} + g{mu}{sub B}S{sub total}B. The spins S{sub Fe1} = S{sub Fe2} = S{sub Mn} = 5/2 of the complex are antiferromagnetically coupled, yielding a total spin of S{sub total} = 5/2 with exchange coupling constants F{sub Fe-Mn} = 13.4 cm{sup -1} and J{sub Fe-Fe} = 4.5 cm{sup -1}. Magnetically split Moessbauer spectra were recorded at 1.5 K under various applied fields (20 mT, 170 mT, 4 T). The spin-Hamiltonian analysis of these spectra yields isotropic magnetic hyperfine coupling with A{sub total}/(g{sub N}{mu}{sub N}) = -18.5 T. The corresponding local component A{sub Fe} is related to A{sub total} via spin-projection: A{sub total} = (6/7)A{sub Fe}. The resulting A{sub Fe}/(g{sub N}{mu}{sub N}) = -21.6 T is in agreement with standard values of ferric high-spin complexes. Spin-Hamiltonian parameters as obtained from Moessbauer studies and exchange coupling constants as derived from susceptibility measurements are corroborated by temperature-dependent EPR studies. (orig.)

  11. The interaction of intraspecific competition and habitat on individual diet specialization: a near range-wide examination of sea otters.

    Science.gov (United States)

    Newsome, Seth D; Tinker, M Tim; Gill, Verena A; Hoyt, Zachary N; Doroff, Angela; Nichol, Linda; Bodkin, James L

    2015-05-01

    The quantification of individuality is a common research theme in the fields of population, community, and evolutionary ecology. The potential for individuality to arise is likely context-dependent, and the influence of habitat characteristics on its prevalence has received less attention than intraspecific competition. We examined individual diet specialization in 16 sea otter (Enhydra lutris) populations from southern California to the Aleutian Islands in Alaska. Because population histories, relative densities, and habitat characteristics vary widely among sites, we could examine the effects of intraspecific competition and habitat on the prevalence of individual diet specialization. Using observed diet data, we classified half of our sites as rocky substrate habitats and the other half containing a mixture of rocky and unconsolidated (soft) sediment substrates. We used stable isotope data to quantify population- and individual-level diet variation. Among rocky substrate sites, the slope [±standard error (SE)] of the positive significant relationship between the within-individual component (WIC) and total isotopic niche width (TINW) was shallow (0.23 ± 0.07) and negatively correlated with sea otter density. In contrast, the slope of the positive WIC/TINW relationship for populations inhabiting mixed substrate habitats was much higher (0.53 ± 0.14), suggesting a low degree of individuality, irrespective of intraspecific competition. Our results show that the potential for individuality to occur as a result of increasing intraspecific competition is context-dependent and that habitat characteristics, which ultimately influence prey diversity, relative abundance, and the range of skillsets required for efficient prey procurement, are important in determining when and where individual diet specialization occurs in nature.

  12. Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

    Science.gov (United States)

    Bartók, Albert P.

    Due to their aesthetic value and high compressive strength, dentists are utilizing ceramics as a material of choice for dental restorations. Among ceramics, zirconia provides high toughness and crack resistance. Residual stresses develop in processing due to factors including coefficient of thermal expansion mismatch, geometry, and grain anisotropy. In the present study, advanced methods were adapted including polychromatic X-ray (Laue) micro-diffraction, which provided grain orientation and residual stresses, and monochromatic diffraction in the sin-squared-psi mode. Analysis tools for both methods were developed to provide grain averaged and grain specific material properties on clinically relevant specimens. Large type II residual stress variations ranging from - 1 to + 1 GPa were observed between grains. Most grains in monolithic zirconia have a mean compressive deviatoric stress of 70 MPa, depending on direction. Another important part of the study was the interface residual stresses which occur at the interface of a base/core region of a dental restoration and the veneer. Type I residual stresses as high as 800 MPa were observed at the interface. A detailed analysis of the effects of simulated mouth motion impact fatigue cycling on the residual stress states revealed significant relaxation of the residual stress from 800 MPa to around 150 MPa within 45,000 cycles. Results from the sin-squared-psi; residual stress measurement technique revealed significantly higher tensile stresses in the zirconia core. Equivelant to approximately one year's service, 45,000 fatigue cycles at a load of 150N led to fracture of the porcelain veneer cusp. Residual stress at the site of fracture indicates relaxation of residual stress. At the interface, stress induced phase transformation of zirconia forming monoclinic phase was observed. Residual stresses can promote crack growth and thereby catastrophic failure. These results have implications for all materials particularly

  13. A hidden Markov random field-based Bayesian method for the detection of long-range chromosomal interactions in Hi-C data.

    Science.gov (United States)

    Xu, Zheng; Zhang, Guosheng; Jin, Fulai; Chen, Mengjie; Furey, Terrence S; Sullivan, Patrick F; Qin, Zhaohui; Hu, Ming; Li, Yun

    2016-03-01

    Advances in chromosome conformation capture and next-generation sequencing technologies are enabling genome-wide investigation of dynamic chromatin interactions. For example, Hi-C experiments generate genome-wide contact frequencies between pairs of loci by sequencing DNA segments ligated from loci in close spatial proximity. One essential task in such studies is peak calling, that is, detecting non-random interactions between loci from the two-dimensional contact frequency matrix. Successful fulfillment of this task has many important implications including identifying long-range interactions that assist interpreting a sizable fraction of the results from genome-wide association studies. The task - distinguishing biologically meaningful chromatin interactions from massive numbers of random interactions - poses great challenges both statistically and computationally. Model-based methods to address this challenge are still lacking. In particular, no statistical model exists that takes the underlying dependency structure into consideration. In this paper, we propose a hidden Markov random field (HMRF) based Bayesian method to rigorously model interaction probabilities in the two-dimensional space based on the contact frequency matrix. By borrowing information from neighboring loci pairs, our method demonstrates superior reproducibility and statistical power in both simulation studies and real data analysis. The Source codes can be downloaded at: http://www.unc.edu/∼yunmli/HMRFBayesHiC CONTACT: ming.hu@nyumc.org or yunli@med.unc.edu Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  14. Generalized Mittag-Leffler functions in the theory of finite-size scaling for systems with strong anisotropy and/or long-range interaction

    Energy Technology Data Exchange (ETDEWEB)

    Chamati, H; Tonchev, N S [Institute of Solid State Physics, 72 Tzarigradsko Chaussee, 1784 Sofia (Bulgaria)

    2006-01-20

    The difficulties arising in the investigation of finite-size scaling in d-dimensional O(n) systems with strong anisotropy and/or long-range interaction, decaying with the interparticle distance r as r{sup -d-{sigma}}(0 < {sigma} {<=} 2), are discussed. Some integral representations aiming at the simplification of the investigations are presented for the classical and quantum lattice sums that take place in the theory. Special attention is paid to a more general form allowing to treat both cases on an equal footing and in addition cases with strong anisotropic interactions and different geometries. The analysis is simplified further by expressing this general form in terms of a generalization of the Mittag-Leffler special functions. This turned out to be very useful for the extraction of asymptotic finite-size behaviours of the thermodynamic functions.

  15. Laser-Bioplasma Interaction: Excitation and Suppression of the Brain Waves by the Multi-photon Pulsed-operated Fiber Lasers in the Ultraviolet Range of Frequencies

    Science.gov (United States)

    Stefan, V. Alexander; IAPS-team Team

    2017-10-01

    The novel study of the laser excitation-suppression of the brain waves is proposed. It is based on the pulsed-operated multi-photon fiber-laser interaction with the brain parvalbumin (PV) neurons. The repetition frequency matches the low frequency brain waves (5-100 Hz); enabling the resonance-scanning of the wide range of the PV neurons (the generators of the brain wave activity). The tunable fiber laser frequencies are in the ultraviolet frequency range, thus enabling the monitoring of the PV neuron-DNA, within the 10s of milliseconds. In medicine, the method can be used as an ``instantaneous-on-off anesthetic.'' Supported by Nikola Tesla Labs, Stefan University.

  16. Bovine viral diarrhea virus in free-ranging wild ruminants in Switzerland: low prevalence of infection despite regular interactions with domestic livestock

    Science.gov (United States)

    2012-01-01

    Background In the frame of an eradication program for bovine viral diarrhea (BVD) in Swiss livestock, the question was raised whether free-ranging wildlife could threaten the success of this sanitary measure. Therefore, we conducted serological and virological investigations on BVD virus (BVDV) infections in the four indigenous wild ruminant species (roe deer, red deer, Alpine chamois and Alpine ibex) from 2009 to 2011, and gathered information on interactions between wild and domestic ruminants in an alpine environment by questionnaire survey. Results Thirty-two sera out of 1’877 (1.7%, 95% confidence interval [CI] 1.2-2.4) were seropositive for BVDV, and a BVDV1 sub genotype h virus was found in a seropositive chamois (0.05%, 95% CI 0.001-0.3). The seropositive animals originated from sub-alpine or alpine regions and significantly more seropositive red deer, chamois and ibex than roe deer were found. There were no statistically significant differences between sampling units, age classes, genders, and sampling years. The obtained prevalences were significantly lower than those documented in livestock, and most positive wild ruminants were found in proximity of domestic outbreaks. Additionally, BVDV seroprevalence in ibex was significantly lower than previously reported from Switzerland. The survey on interspecific interactions revealed that interactions expected to allow BVDV transmission, from physical contacts to non-simultaneous use of the same areas, regularly occur on pastures among all investigated ruminant species. Interactions involving cervids were more often observed with cattle than with small ruminants, chamois were observed with all three domestic species, and ibex interacted mostly with small ruminants. Interactions related to the use of anthropogenic food sources were frequently observed, especially between red deer and cattle in wintertime. Conclusions To our knowledge, this is the first report of BVDV RNA isolated from an Alpine chamois

  17. Bovine viral diarrhea virus in free-ranging wild ruminants in Switzerland: low prevalence of infection despite regular interactions with domestic livestock

    Directory of Open Access Journals (Sweden)

    Casaubon Julien

    2012-10-01

    Full Text Available Abstract Background In the frame of an eradication program for bovine viral diarrhea (BVD in Swiss livestock, the question was raised whether free-ranging wildlife could threaten the success of this sanitary measure. Therefore, we conducted serological and virological investigations on BVD virus (BVDV infections in the four indigenous wild ruminant species (roe deer, red deer, Alpine chamois and Alpine ibex from 2009 to 2011, and gathered information on interactions between wild and domestic ruminants in an alpine environment by questionnaire survey. Results Thirty-two sera out of 1’877 (1.7%, 95% confidence interval [CI] 1.2-2.4 were seropositive for BVDV, and a BVDV1 sub genotype h virus was found in a seropositive chamois (0.05%, 95% CI 0.001-0.3. The seropositive animals originated from sub-alpine or alpine regions and significantly more seropositive red deer, chamois and ibex than roe deer were found. There were no statistically significant differences between sampling units, age classes, genders, and sampling years. The obtained prevalences were significantly lower than those documented in livestock, and most positive wild ruminants were found in proximity of domestic outbreaks. Additionally, BVDV seroprevalence in ibex was significantly lower than previously reported from Switzerland. The survey on interspecific interactions revealed that interactions expected to allow BVDV transmission, from physical contacts to non-simultaneous use of the same areas, regularly occur on pastures among all investigated ruminant species. Interactions involving cervids were more often observed with cattle than with small ruminants, chamois were observed with all three domestic species, and ibex interacted mostly with small ruminants. Interactions related to the use of anthropogenic food sources were frequently observed, especially between red deer and cattle in wintertime. Conclusions To our knowledge, this is the first report of BVDV RNA isolated from an

  18. Observation of Quantum Beating in rb at 2.1 THz and 18.2 THz: Long-Range Rb^{*}-Rb Interactions.

    Science.gov (United States)

    Goldshlag, William; Ricconi, Brian J.; Eden, J. Gary

    2017-06-01

    The interaction of Rb 7s ^{2}S_{1/2}, 5d ^{2}D_{3/2,5/2} and 5p ^{2}P_{3/2} atoms with the background species at long range (100-1000Å) has been observed by pump-probe ultrafast laser spectroscopy. Parametric four-wave mixing in Rb vapor with pairs of 50-70 fs pulses produces coherent Rb 6P-5S emission at 420 nm that is modulated by Rb quantum beating. The two dominant beating frequencies are 18.2 THz and 2.07 THz, corresponding to quantum beating between 7S and 5D states and to the (5D-5P_{3/2})-(5P_{3/2}-5S) defect, respectively. Analysis of Rabi oscillations in these pump-probe experiments allows for the mean interaction energy at long range to be determined. The figure shows Fourier transform spectra of representative Rabi oscillation waveforms. The waveform and spectrum at left illustrate quantum beating in Rb at 2.1 THz. The spectrum at right is dominated by the 18.2 THz frequency component generated by 7S-5D beating in Rb. Insets show respective temporal behaviors of the 6P-5S line near the coherent transient (zero interpulse delay).

  19. The long-range non-additive three-body dispersion interactions for the rare gases, alkali and alkaline-earth atoms

    CERN Document Server

    Tang, Li-Yan; Shi, Ting-Yun; Babb, James F; Mitroy, J

    2012-01-01

    The long-range non-additive three-body dispersion interaction coefficients $Z_{111}$, $Z_{112}$, $Z_{113}$, and $Z_{122}$ are computed for many atomic combinations using standard expressions. The atoms considered include hydrogen, the rare gases, the alkali atoms (up to Rb) and the alkaline-earth atoms (up to Sr). The term $Z_{111}$, arising from three mutual dipole interactions is known as the Axilrod-Teller-Muto coefficient or the DDD (dipole-dipole-dipole) coefficient. Similarly, the terms $Z_{112}$, $Z_{113}$, and $Z_{122}$ arise from the mutual combinations of dipole (1), quadrupole (2), and octupole (3) interactions between atoms and they are sometimes known, respectively, as DDQ, DDO, and DQQ coefficients. Results for the four $Z$ coefficients are given for the homonuclear trimers, for the trimers involving two like-rare-gas atoms, and for the trimers with all combinations of the H, He, Li atoms. An exhaustive compilation of all coefficients between all possible atomic combinations is presented as supp...

  20. Aharonov-Bohm effect in a helical ring with long-range hopping: Effects of Rashba spin-orbit interaction and disorder

    Science.gov (United States)

    Dutta, Paramita; Saha, Arijit; Jayannavar, A. M.

    2016-11-01

    We study the Aharonov-Bohm effect in a two-terminal helical ring with long-range hopping in the presence of Rashba spin-orbit interaction. We explore how the spin polarization behavior changes depending on the applied magnetic flux and the incoming electron energy. The most interesting feature that we articulate in this system is that zero-energy crossings appear in the energy spectra at Φ =0 and also at integer multiples of half-flux quantum values (n Φ0/2 ,n being an integer) of the applied magnetic flux. We investigate the transport properties of the ring using Green's function formalism and find that the zero-energy transmission peaks corresponding to those zero-energy crossings vanish in the presence of Rashba spin-orbit interaction. We also incorporate static random disorder in our system and show that the zero-energy crossings and transmission peaks are not immune to disorder even in the absence of Rashba spin-orbit interaction. The latter prevents the possibility of these helical states in the ring behaving like topological insulator edge states.

  1. Critical scaling analysis of the long-range magnetic interactions and renormalization of magnetic entropy change in Gd12Co7 compound

    Science.gov (United States)

    Chen, Xiang; Zhuang, Yinghong

    2017-07-01

    The scaling critical behaviors of Gd12Co7 compound around TC were investigated based on the M-H curves in a magnetic field change of 0-2 T. The critical exponents β and γ determined by modified Arrott plot (MAP) and Kouvel-Fisher (KF) methods are [β=0.479(5) and γ=1.004(2)] and [β=0.473(2) and γ=0.983(3)], respectively. The exponents δ derived from Widom scaling relation (M T =TC = 163 K = DH 1/δ) and universal relation of the relative cooling power (RCP ∝H 1 +1/δ) are δ=3.032(8) and δ=2.903(1). The average values of critical exponent (β=0.476(3), γ=0.993(7), and δ=2.967(9)) are very close to mean-field model (β=0.5, γ=1, and δ=3), which indicates that the magnetic interactions in Gd12Co7 compound are long-range interactions. The average value of critical exponent n for MAP (0.649(1)), KF (0.638(3)), and | ΔSM | ∝Hn(0.714(8)) at TC is 0.667(4) and well in agreement with mean field long-range interaction model (n = 2 / 3). The plot M 1/βvs.(H / M) 1/γ constructed by above critical exponents fall into two distinct branches above and below TC and completely complies with the scaling hypothesis. At the same time, the normalized curve of magnetic entropy change shows that renormalized magnetic entropy change Δ S ‧ of Gd12Co7 is mainly determined by a=1.548(1) and b=1.549(3) in Lorentz function.

  2. Interacting effects of climate change, landscape conversion, and harvest on carnivore populations at the range margin: marten and lynx in the northern Appalachians.

    Science.gov (United States)

    Carroll, Carlos

    2007-08-01

    Assessing the effects of climate change on threatened species requires moving beyond simple bioclimatic models to models that incorporate interactions among climatic trends, landscape change, environmental stochasticity, and species life history. Populations of marten (Martes americana) and lynx (Lynx canadensis) in southeastern Canada and the northeastern United States represent peninsular extensions of boreal ranges and illustrate the potential impact of these threats on semi-isolated populations at the range margin. Decreased snowfall may affect marten and lynx through decreased prey vulnerability and decreased competitive advantage over sympatric carnivores. I used a spatially explicit population model to assess potential effects of predicted changes in snowfall by 2055 on regional marten and lynx populations. The models' habitat rankings were derived from previous static models that correlated regional distribution with snowfall and vegetation data. Trapping scenarios were parameterized as a 10% proportional decrease in survival, and logging scenarios were parameterized as a 10% decrease in the extent of older coniferous or mixed forest. Both species showed stronger declines in the simulations due to climate change than to overexploitation or logging. Marten populations declined 40% because of climate change, 16% because of logging, and 30% because of trapping. Lynx populations declined 59% because of climate change, 36% because of trapping, and 20% in scenarios evaluating the effects of population cycles. Climate change interacted with logging in its effects on the marten and with trapping in its effects on the lynx, increasing overall vulnerability. For both species larger lowland populations were vulnerable to climate change, which suggests that contraction may occur in the core of their current regional range as well as among smaller peripheral populations. Despite their greater data requirements compared with bioclimatic models, mesoscale spatial

  3. Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake.

    Science.gov (United States)

    Lu, Jibao; Miller, Chance; Molinero, Valeria

    2017-07-21

    The design of polymer electrolyte membranes with controlled water uptake is of high importance for high-performance fuel cells, because the water content of the membranes modulates their conductivity, chemical stability and mechanical strength. The water activity aw controls the equilibrium water uptake of a system. Predicting aw of materials is currently a daunting challenge for molecular simulations, because calculations of water activity require grand canonical simulations that are extremely expensive even with classical non-polarizable force fields. Moreover, force fields do not generally reproduce aw of solutions. Here, we first present a general strategy to parameterize force fields that reproduce the experimental aw of solutions, and then implement that strategy to re-parameterize the interactions in FFcomp, a coarse-grained model for hydrated polyphenylene oxide/trimethylamine chloride (PPO/TMACl) membranes in which the TMA cation is attached to the PPO backbone and the Cl anion is in the mobile water nanophase. Coarse-grained models based on short-ranged potentials successfully model fuel cell membranes and other concentrated aqueous electrolyte solutions because electrostatic interactions are highly screened in these systems. The new force field, FFpvap, differs from the original FFcomp only in the parameters of the ion-ion interactions, yet it reproduces aw in TMACl solutions with accuracy within 0.5 and 3% of the experimental value in all the concentration range relevant to the operation of fuel cell membranes. We find that the heat needed to vaporize water in solutions with as little as five water molecules per ion pair is essentially the same as in pure water, despite the strong water-ion interactions and their impact on the water activity. We review the literature to demonstrate that this is independent of the model and a general feature of water solutions. FFpvap reproduces the radial distribution functions and captures well the relative

  4. Compensation of the long-range beam-beam interactions as a path towards new configurations for the high luminosity LHC

    Directory of Open Access Journals (Sweden)

    Stéphane Fartoukh

    2015-12-01

    Full Text Available Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β^{*} and type of optics (flat or round, and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J. P. Koutchouk, CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project, and compare it to alternative scenarios, or so-called “configurations,” where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. For all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.

  5. Measuring exchange interactions between atomic spins using electron spin resonance STM

    Science.gov (United States)

    Yang, Kai; Paul, William; Natterer, Fabian; Choi, Taeyoung; Heinrich, Andreas; Lutz, Christopher

    Exchange interactions between neighboring atoms give rise to magnetic order in magnetic materials. As the size of the electronic device is miniaturized toward the limit of single atoms, magnetic nanostructures such as coupled atomic dimers and clusters are explored more as prototypes for possible data storage, spintronics as well as quantum computing applications. Characterizing inter-atom exchange interactions calls for increasing spatial resolution and higher energy sensitivity to better understand this fundamental interaction. Here, using spin-polarized scanning tunneling microscopy (STM), we studied a magnetically coupled atomic dimer consisting of two 3d transition metal atoms, with one adsorbed on an insulating layer (MgO) and the other attached to the STM tip. We demonstrate the ability to measure the short-range exchange interaction between the two atomic spins with orders-of-magnitude variation ranging from milli-eV all the way to micro-eV. This is realized by the successful combination of inelastic electron tunneling spectroscopy (IETS) and electron spin resonance (ESR) techniques in STM implemented at different energy scales. We unambiguously confirm the exponential decay behavior of the direct exchange interaction.

  6. Atomicrex—a general purpose tool for the construction of atomic interaction models

    Science.gov (United States)

    Stukowski, Alexander; Fransson, Erik; Mock, Markus; Erhart, Paul

    2017-07-01

    We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, because electronic structure methods become computationally too expensive at this scale. atomicrex covers a wide range of interatomic potential types and fulfills many needs in atomistic model development. As inputs, it supports experimental property values as well as ab initio energies and forces, to which models can be fitted using various optimization algorithms. The open architecture of atomicrex allows it to be used in custom model development scenarios beyond classical interatomic potentials while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.

  7. The effects of organic matter-mineral interactions and organic matter chemistry on diuron sorption across a diverse range of soils.

    Science.gov (United States)

    Smernik, Ronald J; Kookana, Rai S

    2015-01-01

    Sorption of non-ionic organic compounds to soil is usually expressed as the carbon-normalized partition coefficient (KOC), because it is assumed that the main factor that influences the amount sorbed is the organic carbon content of the soil. However, KOC can vary by a factor of at least ten across a range of soils. We investigated two potential causes of variation in diuron KOC - organic matter-mineral interactions and organic matter chemistry - for a diverse set of 34 soils from Sri Lanka, representing a wide range of soil types. Treatment with hydrofluoric acid (HF-treatment) was used to concentrate soil organic matter. HF-treatment increased KOC for the majority of soils (average factor 2.4). We attribute this increase to the blocking of organic matter sorption sites in the whole soils by minerals. There was no significant correlation between KOC for the whole soils and KOC for the HF-treated soils, indicating that the importance of organic matter-mineral interactions varied greatly amongst these soils. There was as much variation in KOC across the HF-treated soils as there was across the whole soils, indicating that the nature of soil organic matter is also an important contributor to KOC variability. Organic matter chemistry, determined by solid-state (13)C nuclear magnetic resonance (NMR) spectroscopy, was correlated with KOC for the HF-treated soils. In particular, KOC increased with the aromatic C content (R=0.64, p=1×10(-6)), and decreased with O-alkyl C (R=-0.32, p=0.03) and alkyl C (R=-0.41, p=0.004) content. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Compensation of the long-range beam-beam interactions as a path towards new configurations for the High Luminosity LHC

    CERN Document Server

    AUTHOR|(SzGeCERN)390904; Papaphilippou, Yannis; Shatilov, Dmitry

    2015-01-01

    Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β* and type of optics (flat or round), and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the longrange beam-beam effects, therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the fi...

  9. An interaction domain in human SAMD9 is essential for myxoma virus host-range determinant M062 antagonism of host anti-viral function.

    Science.gov (United States)

    Nounamo, Bernice; Li, Yibo; O'Byrne, Peter; Kearney, Aoife M; Khan, Amir; Liu, Jia

    2017-03-01

    In humans, deleterious mutations in the sterile α motif domain protein 9 (SAMD9) gene are associated with cancer, inflammation, weakening of the immune response, and developmental arrest. However, the biological function of SAMD9 and its sequence-structure relationships remain to be characterized. Previously, we found that an essential host range factor, M062 protein from myxoma virus (MYXV), antagonized the function of human SAMD9. In this study, we examine the interaction between M062 and human SAMD9 to identify regions that are critical to SAMD9 function. We also characterize the in vitro kinetics of the interaction. In an infection assay, exogenous expression of SAMD9 N-terminus leads to a potent inhibition of wild-type MYXV infection. We reason that this effect is due to the sequestration of viral M062 by the exogenously expressed N-terminal SAMD9 region. Our studies reveal the first molecular insight into viral M062-dependent mechanisms that suppress human SAMD9-associated antiviral function. Copyright © 2017 Elsevier Inc. All rights reserved.

  10. The Importance of Interspecific Interactions on the Present Range of the Invasive Mosquito Aedes albopictus (Diptera: Culicidae) and Persistence of Resident Container Species in the United States.

    Science.gov (United States)

    Fader, Joseph E

    2016-09-01

    Aedes albopictus (Skuse) established in the United States over 30 yr ago and quickly spread throughout the entire eastern half of the country. It has recently spread into western regions and projected climate change scenarios suggest continued expansion to the west and north. Aedes albopictus has had major impacts on, and been impacted by, a diverse array of resident mosquito species. Laying eggs at the edges of small, water-holding containers, hatched larvae develop within these containers feeding on detritus-based resources. Under limited resource conditions, Ae. albopictus has been shown to be a superior competitor to essentially all native and resident species in the United States. Adult males also mate interspecifically with at least one resident species with significant negative impacts on reproductive output for susceptible females. Despite these strong interference effects on sympatric species, competitor outcomes have been highly variable, ranging from outright local exclusion by Ae. albopictus, to apparent exclusion of Ae. albopictus in the presence of the same species. Context-dependent mechanisms that alter the relative strengths of inter- and intraspecific competition, as well as rapid evolution of satyrization-resistant females, may help explain these patterns of variable coexistence. Although there is a large body of research on interspecific interactions of Ae. albopictus in the United States, there remain substantial gaps in our understanding of the most important species interactions. Addressing these gaps is important in predicting the future distribution of this species and understanding consequences for resident species, including humans, that interact with this highly invasive mosquito. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  11. Group unity of chimpanzees elucidated by comparison of sex differences in short-range interactions in Mahale Mountains National Park, Tanzania.

    Science.gov (United States)

    Sakamaki, Tetsuya

    2009-10-01

    Chimpanzees (Pan troglodytes) form multi-male and multi-female unit groups with fission-fusion grouping patterns. Short-range interaction (SRI) plays an important role in the unity of these groups and in maintaining social bonds among members. This study evaluated three models of chimpanzee social structure that differed according to the emphasis each placed on social bonds between the sexes, i.e., the male-only, the bisexual, and the male-bonded unit-group model. I investigated differences in SRI between the sexes among group members in well-habituated wild chimpanzees in Mahale Mountains National Park, Tanzania. I followed six focal adult males and six females, and quantified their respective SRI with other chimpanzees. Except between subordinate males and adult females, adults in general engaged in SRI with about 60-90% of the individuals with whom they made visual contact each day, whether in large or small parties. Although the number of social grooming (SGR) partners was limited, male-male SGR networks were wider than were either male-female or female-female SGR networks among adults. The number of contact-seeking behavior (CSB) partners was also limited, but dominant males had more CSB partners. Adult females mainly interacted by pant-grunt greeting (PGG) with adult males, but tended to do so mainly with the highest-ranking male(s) within visual contact. These results indicated that the social bonds among adult males were essential to group unity. Because of clear male dominance, adult females established peaceful coexistence with all group members despite less frequent SRI with subordinate males by maintaining affiliative social bonds with dominant males, thereby supporting the male-bonded unit-group model. Adult females had many female SRI partners, but these interactions did not involve performing conspicuous behaviors, suggesting that females maintain social bonds with other females in ways that differ from how such bonds are maintained with and between

  12. Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

    Science.gov (United States)

    Takeuchi, Wataru

    2017-05-01

    The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under and axial channeling conditions at a KCl(0 0 1) surface with projectile energies of 1-60 keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along direction. For direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O'Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar → KCl using the OB pair potential are nearly in agreement with the experimental ones.

  13. Evaluation of interatomic potentials for rainbow scattering under axial channeling at KCl(0 0 1) surface by three-dimensional computer simulations based on binary collision approximation

    Energy Technology Data Exchange (ETDEWEB)

    Takeuchi, Wataru, E-mail: take@sp.ous.ac.jp

    2017-05-01

    The rainbow angles corresponding to prominent peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly influenced by the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface, being experimentally obtained by Specht et al. for RS of He, N, Ne and Ar atoms under 〈1 0 0〉 and 〈1 1 0〉 axial channeling conditions at a KCl(0 0 1) surface with projectile energies of 1–60 keV, was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Good agreement between the ACOCT results using the ZBL pair potential and the individual pair potentials calculated from Hartree-Fock (HF) wave functions and the experimental ones was found for RS of He, N and Ne atoms from the atomic rows along 〈1 0 0〉 direction. For 〈1 1 0〉 direction, the ACOCT results employing the Moliere pair potential with adjustable screening length of O’Connor-Biersack (OB) formula, the ZBL pair potential and the individual HF pair potentials except for Ar → KCl using the OB pair potential are nearly in agreement with the experimental ones.

  14. Potential for adaptive evolution at species range margins: contrasting interactions between red coral populations and their environment in a changing ocean.

    Science.gov (United States)

    Ledoux, Jean-Baptiste; Aurelle, Didier; Bensoussan, Nathaniel; Marschal, Christian; Féral, Jean-Pierre; Garrabou, Joaquim

    2015-03-01

    Studying population-by-environment interactions (PEIs) at species range margins offers the opportunity to characterize the responses of populations facing an extreme regime of selection, as expected due to global change. Nevertheless, the importance of these marginal populations as putative reservoirs of adaptive genetic variation has scarcely been considered in conservation biology. This is particularly true in marine ecosystems for which the deep refugia hypothesis proposes that disturbed shallow and marginal populations of a given species can be replenished by mesophotic ones. This hypothesis therefore assumes that identical PEIs exist between populations, neglecting the potential for adaptation at species range margins. Here, we combine reciprocal transplant and common garden experiments with population genetics analyses to decipher the PEIs in the red coral, Corallium rubrum. Our analyses reveal partially contrasting PEIs between shallow and mesophotic populations separated by approximately one hundred meters, suggesting that red coral populations may potentially be locally adapted to their environment. Based on the effective population size and connectivity analyses, we posit that genetic drift may be more important than gene flow in the adaptation of the red coral. We further investigate how adaptive divergence could impact population viability in the context of warming and demonstrate differential phenotypic buffering capacities against thermal stress. Our study questions the relevance of the deep refugia hypothesis and highlights the conservation value of marginal populations as a putative reservoir of adaptive genetic polymorphism.

  15. CREDO: a protein-ligand interaction database for drug discovery.

    Science.gov (United States)

    Schreyer, Adrian; Blundell, Tom

    2009-02-01

    Harnessing data from the growing number of protein-ligand complexes in the Protein Data Bank is an important task in drug discovery. In order to benefit from the abundance of three-dimensional structures, structural data must be integrated with sequence as well as chemical data and the protein-small molecule interactions characterized structurally at the inter-atomic level. In this study, we present CREDO, a new publicly available database of protein-ligand interactions, which represents contacts as structural interaction fingerprints, implements novel features and is completely scriptable through its application programming interface. Features of CREDO include implementation of molecular shape descriptors with ultrafast shape recognition, fragmentation of ligands in the Protein Data Bank, sequence-to-structure mapping and the identification of approved drugs. Selected analyses of these key features are presented to highlight a range of potential applications of CREDO. The CREDO dataset has been released into the public domain together with the application programming interface under a Creative Commons license at http://www-cryst.bioc.cam.ac.uk/credo. We believe that the free availability and numerous features of CREDO database will be useful not only for commercial but also for academia-driven drug discovery programmes.

  16. Resonance oscillations of non-reciprocal long-range van der Waals forces between atoms in electromagnetic fields

    OpenAIRE

    Sherkunov, Yury

    2017-01-01

    We study theoretically the van der Waals interaction between two atoms out of equilibrium with isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating and non-reciprocal due to resonance absorption and emission of virtual photons. We suggest that these forces can be used to manipulate and control centre-of-mass and relative motion of atomic pairs.

  17. Coordinated regulation of IFITM1, 2 and 3 genes by an IFN-responsive enhancer through long-range chromatin interactions.

    Science.gov (United States)

    Li, Ping; Shi, Ming-Lei; Shen, Wen-Long; Zhang, Zhang; Xie, De-Jian; Zhang, Xiang-Yuan; He, Chao; Zhang, Yan; Zhao, Zhi-Hu

    2017-08-01

    Interferon-induced transmembrane protein (IFITM) 1, 2 and 3 genes encode a family of interferon (IFN)-induced transmembrane proteins that block entry of a broad spectrum of pathogens. However, the transcriptional regulation of these genes, especially whether there exist any enhancers and their roles during the IFN induction process remain elusive. Here, through public data mining, episomal luciferase reporter assay and in vivo CRISPR-Cas9 genome editing, we identified an IFN-responsive enhancer located 35kb upstream of IFITM3 gene promoter upregulating the IFN-induced expression of IFITM1, 2 and 3 genes. Chromatin immunoprecipitation (ChIP), electrophoretic mobility shift assay (EMSA) and luciferase reporter assay demonstrated that signal transducers and activators of transcription (STAT) 1 bound to the enhancer with the treatment of IFN and was indispensable for the enhancer activity. Furthermore, using chromosome conformation capture technique, we revealed that the IFITM1, 2 and 3 genes physically clustered together and constitutively looped to the distal enhancer through long-range interactions in both HEK293 and A549 cells, providing structural basis for coordinated regulation of IFITM1, 2 and 3 by the enhancer. Finally, we showed that in vivo truncation of the enhancer impaired IFN-induced resistance to influenza A virus (IAV) infection. These findings expand our understanding of the mechanisms underlying the transcriptional regulation of IFITM1, 2 and 3 expression and its ability to mediate IFN signaling. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Meeting the ranging of informational needs of chronic low back pain sufferers: conceptual design and rationale of the interactive website ONESELF.

    Science.gov (United States)

    Schulz, Peter J; Rubinelli, Sara; Mariotti, Guido; Keller, Nicola

    2009-01-01

    Information plays an important role in the management and treatment of chronic pain conditions. Often, however, delivered information does not address specific difficulties of consumers. The present study illustrates the design and implementation of the website ONESELF - run by the Institute of Communication and Health of the University of Lugano - which has been created to meet the ranging of informational needs of chronic low back pain sufferers. ONESELF rests on an integrated idea of health literacy that highlights the kind of information consumers need to inform their decisions about back pain. This idea has been tested through a qualitative analysis of requests posted by users in the forum of ONESELF between July 2006 and December 2007. Users seek information to build their declarative (factual) and procedural knowledge, as well as to evaluate that knowledge and apply it to the context of their own life. Online interactional tools such as ONESELF are a promising source of health communication, provided that the content manager of the website and the health professionals collaborate in a rigorously structured manner. ONESELF can benefit traditional medical consultations in helping screen requests from patients that do not need to see a doctor, and in acting as a repository of background information that saves consultation time for more urgent matters.

  19. Local descriptors of protein structure: a systematic analysis of the sequence-structure relationship in proteins using short- and long-range interactions.

    Science.gov (United States)

    Hvidsten, Torgeir R; Kryshtafovych, Andriy; Fidelis, Krzysztof

    2009-06-01

    Local protein structure representations that incorporate long-range contacts between residues are often considered in protein structure comparison but have found relatively little use in structure prediction where assembly from single backbone fragments dominates. Here, we introduce the concept of local descriptors of protein structure to characterize local neighborhoods of amino acids including short- and long-range interactions. We build a library of recurring local descriptors and show that this library is general enough to allow assembly of unseen protein structures. The library could on average re-assemble 83% of 119 unseen structures, and showed little or no performance decrease between homologous targets and targets with folds not represented among domains used to build it. We then systematically evaluate the descriptor library to establish the level of the sequence signal in sets of protein fragments of similar geometrical conformation. In particular, we test whether that signal is strong enough to facilitate correct assignment and alignment of these local geometries to new sequences. We use the signal to assign descriptors to a test set of 479 sequences with less than 40% sequence identity to any domain used to build the library, and show that on average more than 50% of the backbone fragments constituting descriptors can be correctly aligned. We also use the assigned descriptors to infer SCOP folds, and show that correct predictions can be made in many of the 151 cases where PSI-BLAST was unable to detect significant sequence similarity to proteins in the library. Although the combinatorial problem of simultaneously aligning several fragments to sequence is a major bottleneck compared with single fragment methods, the advantage of the current approach is that correct alignments imply correct long range distance constraints. The lack of these constraints is most likely the major reason why structure prediction methods fail to consistently produce adequate

  20. Energy of van der Waals and dipole-dipole interactions between atoms in Rydberg states

    Science.gov (United States)

    Kamenski, A. A.; Manakov, N. L.; Mokhnenko, S. N.; Ovsiannikov, V. D.

    2017-09-01

    The van der Waals coefficient C6(θ ;n l J M ) of two like Rydberg atoms in their identical Rydberg states |n l J M 〉 is resolved into four irreducible components called scalar Rs s, axial (vector) Ra a, scalar-tensor Rs T=RT s , and tensor-tensor RT T parts in analogy with the components of dipole polarizabilities. The irreducible components determine the dependence of C6(θ ;n l J M ) on the angle θ between the interatomic and the quantization axes of atoms. The spectral resolution for the biatomic Green's function with account of the most contributing terms is used for evaluating the components Rα β of atoms in their Rydberg series of doublet states of the low angular momenta (2S , 2P , 2D , 2F ). The polynomial presentations in powers of the Rydberg-state principal quantum number n taking into account the asymptotic dependence C6(θ ;n l J M ) ∝n11 are derived for simplified evaluations of irreducible components. Numerical values of the polynomial coefficients are determined for Rb atoms in their n 2S1 /2 , n 2P1 /2 ,3 /2 , n 2D3 /2 ,5 /2 , and n 2F5 /2 ,7 /2 Rydberg states of arbitrary high n . The transformation of the van der Waals interaction law -C6/R6 into the dipole-dipole law C3/R3 in the case of close dipole-connected two-atomic states (the Förster resonance) is considered and the dependencies on the magnetic quantum numbers M and on the angle θ of the constant C3(θ ;n l J M ) are determined together with the ranges of interatomic distances R , where the transformation appears.

  1. Interplay of nonlinearity and geometry in a DNA-related, Klein-Gordon model with long-range dipole-dipole interaction

    DEFF Research Database (Denmark)

    Archilla, J. F.R.; Christiansen, Peter Leth; Gaididei, Yuri Borisovich

    2002-01-01

    Most of the studies on mathematical models of DNA are limited to next neighbor interaction. However, the coupling between base pairs is thought to be caused by dipole interaction, and, when the DNA strand is bent, the distances between base pairs become shorter, therefore the interactions with di...

  2. INTERACT

    DEFF Research Database (Denmark)

    Jochum, Elizabeth; Borggreen, Gunhild; Murphey, TD

    interaction between a human operator and an artificial actor or agent. We can apply insights from puppetry to develop culturally-aware robots. Here we describe the development of a robotic marionette theatre wherein robotic controllers assume the role of human puppeteers. The system has been built, tested...... including puppetry and dance. However, the aesthetics of these traditions vary across cultures and carry different associative and interpretive meanings. Puppetry offers a useful frame for understanding the relationship between abstract and imitative gestures and behavior, and instantiates the complex...

  3. The interaction of atoms with LiF(001) revisited

    CERN Document Server

    Miraglia, J E

    2016-01-01

    Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as non-local electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of an onion approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known non-local functionals for the kinetic, exchange and correlation terms. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included in an analogous fashion. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell - He, Ne, Ar, Kr, and Xe - and open-shell - N, S, and Cl - atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the...

  4. Spatial Imaging of Strongly Interacting Rydberg Atoms

    Science.gov (United States)

    Thaicharoen, Nithiwadee

    The strong interactions between Rydberg excitations can result in spatial correlations between the excitations. The ability to control the interaction strength and the correlations between Rydberg atoms is applicable in future technological implementations of quantum computation. In this thesis, I investigates how both the character of the Rydberg-Rydberg interactions and the details of the excitation process affect the nature of the spatial correlations and the evolution of those correlations in time. I first describes the experimental apparatus and methods used to perform high-magnification Rydberg-atom imaging, as well as three experiments in which these methods play an important role. The obtained Rydberg-atom positions reveal the correlations in the many-body Rydberg-atom system and their time dependence with sub-micron spatial resolution. In the first experiment, atoms are excited to a Rydberg state that experiences a repulsive van der Waals interaction. The Rydberg excitations are prepared with a well-defined initial separation, and the effect of van der Waals forces is observed by tracking the interatomic distance between the Rydberg atoms. The atom trajectories and thereby the interaction coefficient C6 are extracted from the pair correlation functions of the Rydberg atom positions. In the second experiment, the Rydberg atoms are prepared in a highly dipolar state by using adiabatic state transformation. The atom-pair kinetics that follow from the strong dipole-dipole interactions are observed. The pair correlation results provide the first direct visualization of the electric-dipole interaction and clearly exhibit its anisotropic nature. In both the first and the second experiment, results of semi-classical simulations of the atom-pair trajectories agree well with the experimental data. In the analysis, I use energy conservation and measurements of the initial positions and the terminal velocities of the atom pairs to extract the C6 and C 3 interaction

  5. Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II Complexes: Combined Hirshfeld, AIM, and NBO Analyses

    Directory of Open Access Journals (Sweden)

    Saied M. Soliman

    2016-12-01

    Full Text Available Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II complexes. Using AIM and natural bond orbital (NBO analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H⋯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. The electron densities (ρ(r at the bond critical points (0.0031–0.0156 e/a03 fall within the typical range for H-bonding interactions. Also, the positive values of the Laplacian of the electron density (∇2ρ(r revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The ratios of the absolute potential energy density to the kinetic energy density (|V(r|/G(r and ρ(r are highest for the O2⋯H15-N3 interaction in [Pt(COMe2(2-pyCMe=NNH2] (1; hence, this interaction has the highest covalent character of all the O⋯H intermolecular interactions. Interestingly, in [Pt(COMe2(H2NN=CMe-CMe=NNH2] (3, there are significant N-H⋯Pt interactions. Using the NBO method, the second-order interaction energies, E(2, of these interactions range from 3.894 to 4.061 kJ/mol. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of dxy, dxz, and s atomic orbitals.

  6. Computational study of the effective three-ion interaction potentials in liquid metals with high density of electron gas

    OpenAIRE

    Vasiliu, E. V.

    2002-01-01

    Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium at their melting temperatures. The reducible and irreducible three-ion interactions have an attractive nature on distances approximately equal to an average distance between ions in metals. It results in the shortening of average interatomic distance in an e...

  7. Dipole-dipole interaction in cavity QED: The weak-coupling, nondegenerate regime

    Science.gov (United States)

    Donaire, M.; Muñoz-Castañeda, J. M.; Nieto, L. M.

    2017-10-01

    We compute the energies of the interaction between two atoms placed in the middle of a perfectly reflecting planar cavity, in the weak-coupling nondegenerate regime. Both inhibition and enhancement of the interactions can be obtained by varying the size of the cavity. We derive exact expressions for the dyadic Green's function of the cavity field which mediates the interactions and apply time-dependent quantum perturbation theory in the adiabatic approximation. We provide explicit expressions for the van der Waals potentials of two polarizable atomic dipoles and the electrostatic potential of two induced dipoles. We compute the van der Waals potentials in three different scenarios: two atoms in their ground states, two atoms excited, and two dissimilar atoms with one of them excited. In addition, we calculate the phase-shift rate of the two-atom wave function in each case. The effect of the two-dimensional confinement of the electromagnetic field on the dipole-dipole interactions is analyzed. This effect depends on the atomic polarization. For dipole moments oriented parallel to the cavity plates, both the electrostatic and the van der Waals interactions are exponentially suppressed for values of the cavity width much less than the interatomic distance, whereas for values of the width close to the interatomic distance, the strength of both interactions is higher than their values in the absence of cavity. For dipole moments perpendicular to the plates, the strength of the van der Waals interaction decreases for values of the cavity width close to the interatomic distance, while it increases for values of the width much less than the interatomic distance with respect to its strength in the absence of cavity. We illustrate these effects by computing the dipole-dipole interactions between two alkali atoms in circular Rydberg states.

  8. Molecular Dynamics Study of the Effect of Interaction Parameters on the Contact Angle and Interface Thermal Transport between Water and Aluminum (Preprint)

    Science.gov (United States)

    2015-10-15

    energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase- trimethoprim, a drug-receptor system, Proteins, 4 (1988) 31-47. [30...for the description of water; these parameters are listed in Table 1. Table 1: TIP3P Parameters for Water Interatomic Interactions [23] Species

  9. Short-range interactions between surfactants, silica species and EDTA⁴- salt during self-assembly of siliceous mesoporous molecular sieve: a UV Raman study.

    Science.gov (United States)

    Song, Jiayin; Liu, Liping; Li, Peng; Xiong, Guang

    2012-11-01

    The effects of surfactants, counterions and additive salts on the formation of siliceous mesoporous molecular sieves during self-assembly process were investigated by UV Raman spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM) techniques. The surfactant molecules experience the rearrangement after adding the silica species and adjusting the pH value. The obvious change of the Raman bands related to the surfactants supports a cooperative interaction between surfactant and inorganic species during self-assembly process. The addition of EDTANa(4) to the system induces the interaction between the COO(-) groups of EDTA(4-) and silanol groups of silica and a strong interaction between the EDTA(4-) and the N(+)(CH(3))(3) groups of the surfactant. The above interactions may be the main reason for the salt effect. The new information from the change of the chemical bonds allows for a further analysis to the interactions of different salts between surfactants and silica species at molecular level. Copyright © 2012 Elsevier B.V. All rights reserved.

  10. Interaction of an invasive bark beetle with a native forest pathogen: Potential effect of dwarf mistletoe on range expansion of mountain pine beetle in jack pine forests

    Science.gov (United States)

    Jennifer Klutsch; Nadir Erbilgin

    2012-01-01

    In recent decades, climate change has facilitated shifts in species ranges that have the potential to significantly affect ecosystem dynamics and resilience. Mountain pine beetle (Dendroctonus ponderosae) is expanding east from British Columbia, where it has killed millions of pine trees, primarily lodgepole pine (Pinus contorta...

  11. Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier

    Directory of Open Access Journals (Sweden)

    Zhiling Liang

    2018-01-01

    Full Text Available The interactions (including weak interactions between dienophiles and dienes play an important role in the Diels-Alder reaction. To elucidate the influence of these interactions on the reactivity, a popular DFT functional and a variational DFT functional corrected with dispersion terms are used to investigate different substituent groups incorporated on the dienophiles and dienes. The bond order is used to track the trajectory of the cycloaddition reaction. The deformation/interaction model is used to obtain the interaction energy from the reactant complex to the inflection point until reaching the saddle point. The interaction energy initially increases with a decrease in the interatomic distance, reaching a maximum value, but then decreases when the dienophiles and dienes come closer. Reduced density gradient and chemical energy component analysis are used to analyse the interaction. Traditional transition state theory and variational transition state theory are used to obtain the reaction rates. The influence of tunneling on the reaction rate is also discussed.

  12. Is dark matter with long-range interactions a solution to all small-scale problems of Λ cold dark matter cosmology?

    Science.gov (United States)

    van den Aarssen, Laura G; Bringmann, Torsten; Pfrommer, Christoph

    2012-12-07

    The cold dark matter paradigm describes the large-scale structure of the Universe remarkably well. However, there exists some tension with the observed abundances and internal density structures of both field dwarf galaxies and galactic satellites. Here, we demonstrate that a simple class of dark matter models may offer a viable solution to all of these problems simultaneously. Their key phenomenological properties are velocity-dependent self-interactions mediated by a light vector messenger and thermal production with much later kinetic decoupling than in the standard case.

  13. The Effect of Cholesterol on the Long-Range Network of Interactions Established among Sea Anemone Sticholysin II Residues at the Water-Membrane Interface

    Directory of Open Access Journals (Sweden)

    Sara García-Linares

    2015-03-01

    Full Text Available Actinoporins are α-pore forming proteins with therapeutic potential, produced by sea anemones. Sticholysin II (StnII from Stichodactyla helianthus is one of its most extensively characterized members. These proteins remain stably folded in water, but upon interaction with lipid bilayers, they oligomerize to form a pore. This event is triggered by the presence of sphingomyelin (SM, but cholesterol (Chol facilitates pore formation. Membrane attachment and pore formation require changes involving long-distance rearrangements of residues located at the protein-membrane interface. The influence of Chol on membrane recognition, oligomerization, and/or pore formation is now studied using StnII variants, which are characterized in terms of their ability to interact with model membranes in the presence or absence of Chol. The results obtained frame Chol not only as an important partner for SM for functional membrane recognition but also as a molecule which significantly reduces the structural requirements for the mentioned conformational rearrangements to occur. However, given that the DOPC:SM:Chol vesicles employed display phase coexistence and have domain boundaries, the observed effects could be also due to the presence of these different phases on the membrane. In addition, it is also shown that the Arg51 guanidinium group is strictly required for membrane recognition, independently of the presence of Chol.

  14. A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: the issue of zero natural orbital occupation numbers.

    Science.gov (United States)

    Sheng, X W; Mentel, Ł M; Gritsenko, O V; Baerends, E J

    2013-04-28

    This paper gives a natural orbital (NO) based analysis of the van der Waals interaction in (singlet) H2 at long distance. The van der Waals interaction, even if not leading to a distinct van der Waals well, affects the shape of the interaction potential in the van der Waals distance range of 5-9 bohrs and can be clearly distinguished from chemical bonding effects. In the NO basis the van der Waals interaction can be quantitatively covered with, apart from the ground state configurations (1σ(g))(2) and (1σ(u))(2), just the 4 configurations (2σ(g))(2) and (2σ(u))(2), and (1π(u))(2) and (1π(g))(2). The physics of the dispersion interaction requires and explains the peculiar relatively large positive CI coefficients of the doubly excited electron configurations (2σ(u))(2) and (1π(g))(2) (the occupancy amplitudes of the 2σ(u) and 1π(gx, y) NOs) in the distance range 5-9 bohrs, which have been observed before by Cioslowski and Pernal [Chem. Phys. Lett. 430, 188 (2006)]. We show that such positive occupancy amplitudes do not necessarily lead to the existence of zero occupation numbers at some H-H distances.

  15. Calculations of the dominant long-range, spin-independent contributions to the interaction energy between two nonrelativistic Dirac fermions from double-boson exchange of spin-0 and spin-1 bosons with spin-dependent couplings

    Science.gov (United States)

    Aldaihan, S.; Krause, D. E.; Long, J. C.; Snow, W. M.

    2017-05-01

    Various theories beyond the Standard Model predict new particles with masses in the sub-eV range with very weak couplings to ordinary matter which can possess spin-dependent couplings to electrons and nucleons. Present laboratory constraints on exotic spin-dependent interactions with pseudoscalar and axial couplings for exchange boson masses between meV and eV are very poor compared to constraints on spin-independent interactions in the same mass range arising from spin-0 and spin-1 boson exchange. It is therefore interesting to analyze in a general way how one can use the strong experimental bounds on spin-independent interactions to also constrain spin-dependent interactions by considering higher-order exchange processes. The exchange of a pair of bosons between two fermions with spin-dependent couplings will possess contributions which flip spins twice and thereby generate a polarization-independent interaction energy which can add coherently between two unpolarized objects. In this paper we derive the dominant long-range contributions to the interaction energy between two nonrelativistic spin-1 /2 Dirac fermions from double exchange of spin-0 and spin-1 bosons proportional to couplings of the form gP4, gS2gP2, and gV2gA2 . Our results for gP4 are in agreement with previous calculations that have appeared in the literature. We demonstrate the usefulness of this analysis to constrain spin-dependent couplings by presenting the results of a reanalysis of data from a short-range gravity experiment to derive an improved constraint on (gPN)2, the pseudoscalar coupling for nucleons, in the range between 40 and 200 μ m of about a factor of 5 compared to previous limits. We hope that the expressions derived in this work will be employed by other researchers in the future to evaluate whether or not they can constrain exotic spin-dependent interactions from spin-independent measurements. The spin-independent contribution from 2-boson exchange with axial vector couplings

  16. Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

    Science.gov (United States)

    Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

    2018-01-01

    We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

  17. Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

    Science.gov (United States)

    Watanabe, Shinta; Sawada, Yuki; Nakaya, Masato; Yoshino, Masahito; Nagasaki, Takanori; Kameyama, Tatsuya; Torimoto, Tsukasa; Inaba, Yusuke; Takahashi, Hideharu; Takeshita, Kenji; Onoe, Jun

    2016-06-01

    We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe2+ to Fe3+ but also the 3d-3d intra-transitions of Fe3+ ions. In addition, the spin crossover transition of Fe3+ predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe2+ ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni3+ ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe2+ ions and the charge-transfer transitions from Fe2+ to Ni3+ in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.

  18. Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato; Yoshino, Masahito; Nagasaki, Takanori; Onoe, Jun, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp [Department of Materials, Physics and Energy Engineering, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Kameyama, Tatsuya; Torimoto, Tsukasa [Department of Crystalline Materials Science, Graduated School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603 (Japan); Inaba, Yusuke; Takahashi, Hideharu; Takeshita, Kenji [Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1-N1-16 O-okayama, Meguro-ku, Tokyo 152-8550 (Japan)

    2016-06-21

    We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossover transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.

  19. Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O.

    Science.gov (United States)

    Adhikari, Puja; Khaoulaf, Redouane; Ez-Zahraouy, Hamid; Ching, Wai-Yim

    2017-12-01

    The electronic structure and interatomic bonding of pyrophosphate crystal K2Mg (H2P2O7)2·2H2O are investigated for the first time showing complex interplay of different types of bindings. The existing structure from single-crystal X-ray diffraction is not sufficiently refined, resulting in unrealistic short O─H bonds which is rectified by high-precision density functional theory (DFT) calculation. K2Mg (H2P2O7)2·2H2O has a direct gap of 5.22 eV and a small electron effective mass of 0.14 me. Detailed bond analysis between every pair of atoms reveals the complexity of various covalent, ionic, hydrogen bonding and bridging bonding and their sensitive dependence on structural differences. The K--O bonds are much weaker than Mg--O bonds and contributions from the hydrogen bonds are non-negligible. Quantitative analysis of internal cohesion in terms of total bond order density and partial bond order density divulges the relative importance of different types of bonding. The calculated optical absorptions show multiple peaks and a sharp Plasmon peak at 23 eV and a refractive index of 1.44. The elastic and mechanical properties show features unique to this low-symmetry crystal. Phonon calculation gives vibrational frequencies in agreement with reported Raman spectrum. These results provide new insights indicating that acidic pyrophosphates could have a variety of unrealized applications in advanced technology.

  20. Infection of human cancer cells with myxoma virus requires Akt activation via interaction with a viral ankyrin-repeat host range factor.

    Science.gov (United States)

    Wang, Gen; Barrett, John W; Stanford, Marianne; Werden, Steven J; Johnston, James B; Gao, Xiujuan; Sun, Mei; Cheng, Jin Q; McFadden, Grant

    2006-03-21

    We demonstrate that the susceptibility of human cancer cells to be infected and killed by an oncolytic poxvirus, myxoma virus (MV), is related to the basal level of endogenous phosphorylated Akt. We further demonstrate that nonpermissive tumor cells will switch from resistant to susceptible for MV infection after expression of ectopically active Akt (Myr-Akt) and that permissive cancer cells can be rendered nonpermissive by blocking Akt activation with a dominant-negative inhibitor of Akt. Finally, the activation of Akt by MV involves the formation of a complex between the viral host range ankyrin-repeat protein, M-T5, and Akt. We conclude that the Akt pathway is a key restriction determinant for permissiveness of human cancer cells by MV.

  1. Sediment delivery and lake dynamics in a Mediterranean mountain watershed: Human-climate interactions during the last millennium (El Tobar Lake record, Iberian Range, Spain).

    Science.gov (United States)

    Barreiro-Lostres, Fernando; Brown, Erik; Moreno, Ana; Morellón, Mario; Abbott, Mark; Hillman, Aubrey; Giralt, Santiago; Valero-Garcés, Blas

    2015-11-15

    Land degradation and soil erosion are key environmental problems in Mediterranean mountains characterized by a long history of human occupation and a strong variability of hydrological regimes. To assess recent trends and evaluate climatic and anthropogenic impacts in these highly human modified watersheds we apply an historical approach combining lake sediment core multi-proxy analyses and reconstructions of past land uses to El Tobar Lake watershed, located in the Iberian Range (Central Spain). Four main periods of increased sediment delivery have been identified in the 8m long sediment sequence by their depositional and geochemical signatures. They took place around 16th, late 18th, mid 19th and early 20th centuries as a result of large land uses changes such as forest clearing, farming and grazing during periods of increasing population. In this highly human-modified watershed, positive synergies between human impact and humid periods led to increased sediment delivery periods. During the last millennium, the lake depositional and geochemical cycles recovered quickly after each sediment delivery event, showing strong resilience of the lacustrine system to watershed disturbance. Recent changes are characterized by large hydrological affections since 1967 with the construction of a canal from a nearby reservoir and a decreased in anthropic pressure in the watershed as rural areas were abandoned. The increased fresh water influx to the lake has caused large biological changes, leading to stronger meromictic conditions and higher organic matter accumulation while terrigenous inputs have decreased. Degradation processes in Iberian Range watersheds are strongly controlled by anthropic activities (land use changes, soil erosion) but modulated by climate-related hydrological changes (water availability, flood and runoff frequency). Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Prevalence of Leptospira interrogans antibodies in free-ranging Tayassu pecari of the Southern Pantanal, Brazil, an ecosystem where wildlife and cattle interact.

    Science.gov (United States)

    de Freitas, Tatiana P Tavares; Keuroghlian, Alexine; Eaton, Donald P; de Freitas, Emanuel Barbosa; Figueiredo, Aline; Nakazato, Luciano; de Oliveira, Jacqueline M; Miranda, Flávia; Paes, Rita Cassia S; Monteiro, Leticia A R Carneiro; Lima, José Vergílio B; da C Neto, Aparecida A; Dutra, Valéria; de Freitas, Julio Cesar

    2010-12-01

    We surveyed a wild population of white-lipped peccaries (Tayassu pecari) in the Brazilian Pantanal for evidence of Leptospira interrogans. Serum samples from 71 free-ranging T. pecari were obtained between 2003 and 2005 in the southern Pantanal of Mato Grosso do Sul state. We used microscopic microagglutination to test for antibodies against 14 L. interrogans serovars (antibody titers ≥ 1:100 were considered seropositive). Seventy percent of captured animals tested positive for leptospirosis antibodies. Antibodies against icterohaemorrhagiae and autumnalis serovars were the most prevalent. We used log-linear analyses to test for associations among seropositivity, age class, and sex of captured animals. Seropositivity was strongly associated with animal age class, but independent of sex. Forty-six percent of animals less than 2 years old, 63% of adults during peak reproductive years, and 100% of the oldest age class were seropositive. A nonparametric multivariate procedure (MRPP) showed that the composition of serovar antibody types changed with age, and ANOVA models demonstrated that antibody titers increased with age, suggesting long-term exposure to a greater number and variety (i.e., serovar types) of L. interrogans infections. This study presents the first quantitative survey of antibodies against L. interrogans serovars in a T. pecari population of the Pantanal. The high prevalence of leptospirosis antibodies in free-ranging white-lipped peccaries and the potential impacts on reproduction and population dynamics emphasize the need for further studies investigating the roles of Pantanal wildlife and livestock in the transmission and maintenance of L. interrogans in the environment.

  3. Study of optically trapped living Trypanosoma cruzi/Trypanosoma rangeli - Rhodnius prolixus interactions by real time confocal images using CdSe quantum dots

    Science.gov (United States)

    de Thomaz, A. A.; Almeida, D. B.; Faustino, W. M.; Jacob, G. J.; Fontes, A.; Barbosa, L. C.; Cesar, C. L.; Stahl, C. V.; Santos-Mallet, J. R.; Gomes, S. A. O.; Feder, D.

    2008-08-01

    One of the fundamental goals in biology is to understand the interplay between biomolecules of different cells. This happen, for example, in the first moments of the infection of a vector by a parasite that results in the adherence to the cell walls. To observe this kind of event we used an integrated Optical Tweezers and Confocal Microscopy tool. This tool allow us to use the Optical Tweezers to trigger the adhesion of the Trypanosoma cruzi and Trypanosoma rangeli parasite to the intestine wall cells and salivary gland of the Rhodnius prolixus vector and to, subsequently observe the sequence of events by confocal fluorescence microscopy under optical forces stresses. We kept the microorganism and vector cells alive using CdSe quantum dot staining. Besides the fact that Quantum Dots are bright vital fluorescent markers, the absence of photobleaching allow us to follow the events in time for an extended period. By zooming to the region of interested we have been able to acquire confocal images at the 2 to 3 frames per second rate.

  4. Clock spectroscopy of interacting bosons in deep optical lattices

    Science.gov (United States)

    Bouganne, R.; Bosch Aguilera, M.; Dareau, A.; Soave, E.; Beugnon, J.; Gerbier, F.

    2017-11-01

    We report on high-resolution optical spectroscopy of interacting bosonic 174Yb atoms in deep optical lattices with negligible tunneling. We prepare Mott insulator phases with singly- and doubly-occupied isolated sites and probe the atoms using an ultra-narrow ‘clock’ transition. Atoms in singly-occupied sites undergo long-lived Rabi oscillations. Atoms in doubly-occupied sites are strongly affected by interatomic interactions, and we measure their inelastic decay rates and energy shifts. We deduce from these measurements all relevant collisional parameters involving both clock states, in particular the intra- and inter-state scattering lengths.

  5. High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials.

    Science.gov (United States)

    Lu, Jibao; Jacobson, Liam C; Perez Sirkin, Yamila A; Molinero, Valeria

    2017-01-10

    Molecular simulations provide a versatile tool to study the structure, anion conductivity, and stability of anion-exchange membrane (AEM) materials and can provide a fundamental understanding of the relation between structure and property of membranes that is key for their use in fuel cells and other applications. The quest for large spatial and temporal scales required to model the multiscale structure and transport processes in the polymer electrolyte membranes, however, cannot be met with fully atomistic models, and the available coarse-grained (CG) models suffer from several challenges associated with their low-resolution. Here, we develop a high-resolution CG force field for hydrated polyphenylene oxide/trimethylamine chloride (PPO/TMACl) membranes compatible with the mW water model using a hierarchical parametrization approach based on Uncertainty Quantification and reference atomistic simulations modeled with the Generalized Amber Force Field (GAFF) and TIP4P/2005 water. The parametrization weighs multiple properties, including coordination numbers, radial distribution functions (RDFs), self-diffusion coefficients of water and ions, relative vapor pressure of water in the solution, hydration enthalpy of the tetramethylammonium chloride (TMACl) salt, and cohesive energy of its aqueous solutions. We analyze the interdependence between properties and address how to compromise between the accuracies of the properties to achieve an overall best representability. Our optimized CG model FFcomp quantitatively reproduces the diffusivities and RDFs of the reference atomistic model and qualitatively reproduces the experimental relative vapor pressure of water in solutions of tetramethylammonium chloride. These properties are of utmost relevance for the design and operation of fuel cell membranes. To our knowledge, this is the first CG model that includes explicitly each water and ion and accounts for hydrophobic, ionic, and intramolecular interactions explicitly

  6. Reactivity, interactions and transport of trace elements, organic carbon and particulate material in a mountain range river system (Adour River, France).

    Science.gov (United States)

    Point, David; Bareille, Gilles; Amouroux, David; Etcheber, Henri; Donard, Olivier F X

    2007-02-01

    The background levels, variability, partitioning and transport of eleven trace elements-Ag, Al, As, Cd, Co, Cr, Cu, Mn, Pb, Zn and U-were investigated in a mountain range river system (Adour River, France). This particular river system displayed a turbulent hydrodynamic regime, characterized by flash-transient discharge conditions leading to fast shifts in suspended particulate matter (SPM) concentrations as high as two orders of magnitude (12 to 600 mg l(-1)). The distribution of SPM was accurately predicted with a "hysteresis" transport model, indicating that about 75% of the annual solids load was exported within 20 to 40 days. Dissolved and particulate concentrations of most trace elements were low compared to their concentrations in other reference river systems expect for Pb and Cr, associated with historical anthropogenic activities. Although dissolved and particulate metal concentrations were steady for most elements during low and average discharge conditions, significant changes were observed with increasing river discharge. The changes in trace element concentrations in the two compartments was found to induce a partitioning anomaly referred to as the particulate concentration effect. This anomaly was significant for Cr, Mn, Pb, Zn, Cu and organic carbon (p < 0.03). The processes driving this anomaly were possibly linked to the modification and/or increase of colloidal organic and inorganic vectors, suggested by the significant increase of DOC (p < 0.001) and dissolved Al concentrations (p < 0.05) during flood conditions. A complementary process linked to the influence of coarse particles of low complexation capacity and transported mainly during high discharge may also effect trace element concentrations. Annual metal fluxes transported by this river system were estimated using the hysteresis SPM model with consideration of these fate processes. Metals in the Adour River system are primarily exported into the Bay of Biscay (Atlantic Ocean).

  7. Cold and ultracold dynamics of the barrierless D{sup +} + H{sub 2} reaction: Quantum reactive calculations for ∼R{sup −4} long range interaction potentials

    Energy Technology Data Exchange (ETDEWEB)

    Lara, Manuel, E-mail: manuel.lara@uam.es [Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Jambrina, P. G.; Aoiz, F. J. [Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid (Spain); Launay, J.-M. [Institut de Physique de Rennes, UMR CNRS 6251, Université de Rennes I, F-35042 Rennes (France)

    2015-11-28

    Quantum reactive and elastic cross sections and rate coefficients have been calculated for D{sup +} + H{sub 2} (v = 0, j = 0) collisions in the energy range from 10{sup −8} K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R{sup −4} behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 10{sup 5} a{sub 0} needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K.

  8. Study of the chemical interaction between the beryllium powders of different particles size and the air in the temperature range 500-1000degC form the viewpoint of ITER safety

    Energy Technology Data Exchange (ETDEWEB)

    Davydov, D.A. [State Scientific Center of Russian Federation, Moscow (Russian Federation); Konovalov, Y.V.; Gorokhov, V.A.; Levin, V.B.; Chekhlatov, G.M.; Khomutov, A.M.

    1998-01-01

    Under an effect of some factors characteristic for the ITER- operating condition a dense beryllium facing plasma can transit into various forms, changing its structural states. As a result of the bombardment of beryllium plasma facing components by ion fluxes, the production of a dust including the particles from a few micrometers to a few millimeters in size is possible. The specific features in the behaviour of various beryllium forms under emergency conditions are of an essential interest from the viewpoint of ITER safety. Some grades of powders of different average particles size (14-31 micron) have been produced in a given study, and their chemical interaction at high temperatures with air (500-1100degC), test duration effects simulating the emergency situation at ITER in the first approximation have been studied. The temperature dependence of beryllium powders (different particles size after disc abrased) interaction with air in the temperature range 500-1000degC at the exposure of 5 hours long for each temperature and kinetic dependence of interaction of these powders with air at 800degC for the exposure from half an hour to 7 hours long were studied. An analysis of granulometric weight fraction in the metallic and oxidized beryllium powders with different particles size has been done by the photosedimentational technique with the instrument `Analysette-20`. Construction of a mathematical model for the chemical interaction of beryllium powders with air at high temperatures have been carried out. (author)

  9. Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films

    Science.gov (United States)

    Schönecker, Stephan; Li, Xiaoqing; Johansson, Börje; Vitos, Levente

    2016-08-01

    The strained Fe-Co alloy in body-centered tetragonal (bct) structure has raised considerable interest due to its giant uniaxial magnetocrystalline anisotropy energy. On the basis of the classical Heisenberg Hamiltonian with ab initio interatomic exchange interactions, we perform a theoretical study of fundamental finite temperature magnetic properties of Fe1 -xCox alloy films as a function of three variables: chemical composition 0.3 ≤x ≤0.8 , bct geometry [a ,c (a )] arising from in-plane strain and associated out-of-plane relaxation, and atomic long-range order (ALRO). The Curie temperatures TC(x ,a ) obtained from Monte Carlo simulations display a competition between a pronounced dependence on tetragonality, strong ferromagnetism in the Co-rich alloy, and the beginning instability of ferromagnetic order in the Fe-rich alloy when c /a →√{2 } . Atomic ordering enhances TC and arises mainly due to different distributions of atoms in neighboring coordination shells rather than altering exchange interactions significantly. We investigate the ordering effect on the shape of the adiabatic spin-wave spectrum for selected pairs (x ,a ) . Our results indicate that long-wavelength acoustic spin-wave excitations show dependencies on x , a , and ALRO similar to those of TC. The directional anisotropy of the spin-wave stiffness d (x ,a ) peaks in narrow ranges of composition and tetragonality. ALRO exhibits a strong effect on d for near equiconcentration Fe-Co. We also discuss our findings in the context of employing Fe-Co as perpendicular magnetic recording medium.

  10. Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

    Science.gov (United States)

    Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

    2001-01-01

    The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

  11. Broadband photon-photon interactions mediated by cold atoms in a photonic crystal fiber.

    Science.gov (United States)

    Litinskaya, Marina; Tignone, Edoardo; Pupillo, Guido

    2016-05-12

    We demonstrate theoretically that photon-photon attraction can be engineered in the continuum of scattering states for pairs of photons propagating in a hollow-core photonic crystal fiber filled with cold atoms. The atoms are regularly spaced in an optical lattice configuration and the photons are resonantly tuned to an internal atomic transition. We show that the hard-core repulsion resulting from saturation of the atomic transitions induces bunching in the photonic component of the collective atom-photon modes (polaritons). Bunching is obtained in a frequency range as large as tens of GHz, and can be controlled by the inter-atomic separation. We provide a fully analytical explanation for this phenomenon by proving that correlations result from a mismatch of the quantization volumes for atomic excitations and photons in the continuum. Even stronger correlations can be observed for in-gap two-polariton bound states. Our theoretical results use parameters relevant for current experiments and suggest a simple and feasible way to induce interactions between photons.

  12. Long-range interactions in the effective low-energy Hamiltonian of Sr2IrO4 : A core-to-core resonant inelastic x-ray scattering study

    Science.gov (United States)

    Agrestini, S.; Kuo, C.-Y.; Moretti Sala, M.; Hu, Z.; Kasinathan, D.; Ko, K.-T.; Glatzel, P.; Rossi, M.; Cafun, J.-D.; Kvashnina, K. O.; Matsumoto, A.; Takayama, T.; Takagi, H.; Tjeng, L. H.; Haverkort, M. W.

    2017-05-01

    We have investigated the electronic structure of Sr2IrO4 using core-to-core resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory calculations, thereby validating these calculations. We found that the low-energy, effective Ir t2 g orbitals are practically degenerate in their crystal-field energy. We uncovered that Sr2IrO4 and iridates in general are negative charge transfer systems with large covalency and a substantial oxygen ligand hole character in the Ir t2 g Wannier orbitals. This has far reaching consequences, as not only the on-site crystal-field energies are determined by the long-range crystal structure, but, more significantly, magnetic exchange interactions will have long-range distance dependent anisotropies in the spin direction. These findings set constraints and show pathways for the design of d5 materials that can host compasslike magnetic interactions.

  13. A robust method for quantitative identification of ordered cores in an ensemble of biomolecular structures by non-linear multi-dimensional scaling using inter-atomic distance variance matrix.

    Science.gov (United States)

    Kobayashi, Naohiro

    2014-01-01

    Superpositioning of atoms in an ensemble of biomolecules is a common task in a variety of fields in structural biology. Although several automated tools exist based on previously established methods, manual operations to define the atoms in the ordered regions are usually preferred. The task is difficult and lacks output efficiency for multi-core proteins having complicated folding topology. The new method presented here can systematically and quantitatively achieve the identification of ordered cores even for molecules containing multiple cores linked with flexible loops. In contrast to established methods, this method treats the variance of inter-atomic distances in an ensemble as information content using a non-linear (NL) function, and then subjects it to multi-dimensional scaling (MDS) to embed the row vectors in the inter-atomic distance variance matrix into a lower dimensional matrix. The plots of the identified atom groups in a one or two-dimensional map enables users to visually and intuitively infer well-ordered atoms in an ensemble, as well as to automatically identify them by the standard clustering methods. The performance of the NL-MDS method has been examined for number of structure ensembles studied by nuclear magnetic resonance, demonstrating that the method can be more suitable for structural analysis of multi-core proteins in comparison to previously established methods.

  14. Electromagnetically induced transparency with controlled van der Waals interaction

    Science.gov (United States)

    Wu, Huaizhi; Bian, Meng-Meng; Shen, Li-Tuo; Chen, Rong-Xin; Yang, Zhen-Biao; Zheng, Shi-Biao

    2014-10-01

    We study the electromagnetically induced transparency (EIT) effect with two individually addressed four-level Rydberg atoms subjected to the interatomic van der Waals interaction. We derive an effectively atomic Raman transition model where two ladders of the usual Rydberg EIT setting terminating at the same upper Rydberg level of long radiative lifetime are turned into a Rydberg EIT λ setup via two-photon transitions, leaving the middle levels of each ladder largely detuned from the coupling and probe laser beams. It can hence overcome the limits of applications for EIT with atoms of the ladder-type level configuration involving a strongly decaying intermediate state by inducing coherence between two ground states. By probing one of the atoms, we observe four doublets of absorption induced by the Autler-Townes splitting and the van der Waals interaction. In particular, we find that the location of the EIT center remains unchanged compared to the interatomic-interaction-free case, which demonstrates that the interference among the multiple transition channels is basically destructive. The EIT with controlled Rydberg-Rydberg interaction among a few atoms provides a versatile tool for engineering the propagation dynamics of light.

  15. A simultaneous determination method for 5-fluorouracil and its metabolites in human plasma with linear range adjusted by in-source collision-induced dissociation using hydrophilic interaction liquid chromatography-electrospray ionization-tandem mass spectrometry.

    Science.gov (United States)

    Ishii, Hideaki; Shimada, Miki; Yamaguchi, Hiroaki; Mano, Nariyasu

    2016-11-01

    We applied a new technique for quantitative linear range shift using in-source collision-induced dissociation (CID) to complex biological fluids to demonstrate its utility. The technique was used in a simultaneous quantitative determination method of 5-fluorouracil (5-FU), an anticancer drug for various solid tumors, and its metabolites in human plasma by liquid chromatography-electrospray ionization-tandem mass spectrometry (LC/ESI-MS/MS). To control adverse effects after administration of 5-FU, it is important to monitor the plasma concentration of 5-FU and its metabolites; however, no simultaneous determination method has yet been reported because of vastly different physical and chemical properties of compounds. We developed a new analytical method for simultaneously determining 5-FU and its metabolites in human plasma by LC/ESI-MS/MS coupled with the technique for quantitative linear range shift using in-source CID. Hydrophilic interaction liquid chromatography using a stationary phase with zwitterionic functional groups, phosphorylcholine, was suitable for separation of 5-FU from its nucleoside and interfering endogenous materials. The addition of glycerin into acetonitrile-rich eluent after LC separation improved the ESI-MS response of high polar analytes. Based on the validation results, linear range shifts by in-source CID is the reliable technique even with complex biological samples such as plasma. Copyright © 2016 John Wiley & Sons Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  16. Salient signature of van der Waals interactions

    Science.gov (United States)

    Via-Nadal, Mireia; Rodríguez-Mayorga, Mauricio; Matito, Eduard

    2017-11-01

    van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as 1 /R6 , where R is the dimer distance. Using perturbation theory, we find the leading term in the distance-based expansion of the intracule pair density at the interatomic distance. Our results unveil a universal 1 /R3 decay, which is less prone to numerical errors than the 1 /R6 dependency, and it is confirmed numerically in H2 and He2 molecules. This signature of van der Waals interactions can be directly used in the construction of approximate pair density and energy functionals including vdW corrections.

  17. Long-range antigravity

    Energy Technology Data Exchange (ETDEWEB)

    Macrae, K.I.; Riegert, R.J. (Maryland Univ., College Park (USA). Center for Theoretical Physics)

    1984-10-01

    We consider a theory in which fermionic matter interacts via long-range scalar, vector and tensor fields. In order not to be in conflict with experiment, the scalar and vector couplings for a given fermion must be equal, as is natural in a dimensionally reduced model. Assuming that the Sun is not approximately neutral with respect to these new scalar-vector charges, and if the couplings saturate the experimental bounds, then their strength can be comparable to that of gravity. Scalar-vector fields of this strength can compensate for a solar quadrupole moment contribution to Mercury's anomalous perihelion precession.

  18. Gender-specific differences of interaction between obesity and air pollution on stroke and cardiovascular diseases in Chinese adults from a high pollution range area: A large population based cross sectional study

    Energy Technology Data Exchange (ETDEWEB)

    Qin, Xiao-Di [Guangzhou Key Laboratory of Environmental Pollution and Health Risk Assessment, Department of Environmental and Occupational Health, School of Public Health, Sun Yat-sen University, Guangzhou 510080 (China); Qian, Zhengmin [Department of Epidemiology, College for Public Health and Social Justice, Saint Louis University, Saint Louis, MO 63104 (United States); Vaughn, Michael G. [School of Social Work, College for Public Health and Social Justice, Saint Louis University, Saint Louis, MO 63104 (United States); Trevathan, Edwin [Department of Epidemiology, College for Public Health and Social Justice, Saint Louis University, Saint Louis, MO 63104 (United States); Emo, Brett [Department of Environmental and Occupational Health, College for Public Health and Social Justice, Saint Louis University, Saint Louis, MO 63104 (United States); Paul, Gunther [Facuty of Health, School of Public Health and Social Work, Queensland University of Technology, Kelvin Grove, QLD 4059 (Australia); Ren, Wan-Hui [Department of Ambient Air Pollution Monitor, Shenyang Environmental Monitoring Center, Shenyang 110004 (China); Hao, Yuan-Tao [Department of Epidemiology and Biostatistics, School of Public Health, Sun Yat-sen University, Guangzhou 510080 (China); Dong, Guang-Hui, E-mail: donggh5@mail.sysu.edu.cn [Guangzhou Key Laboratory of Environmental Pollution and Health Risk Assessment, Department of Environmental and Occupational Health, School of Public Health, Sun Yat-sen University, Guangzhou 510080 (China)

    2015-10-01

    Background: Little information exists regarding the interaction effects of obesity with long-term air pollution exposure on cardiovascular diseases (CVDs) and stroke in areas of high pollution. The aim of the present study is to examine whether obesity modifies CVD-related associations among people living in an industrial province of northeast China. Methods: We studied 24,845 Chinese adults, aged 18 to 74 years old, from three Northeastern Chinese cities in 2009 utilizing a cross-sectional study design. Body weight and height were measured by trained observers. Overweight and obesity were defined as a body mass index (BMI) between 25–29.9 and ≥ 30 kg/m{sup 2}, respectively. Prevalence rate and related risk factors of cardiovascular and cerebrovascular diseases were investigated by a questionnaire. Three-year (2006–2008) average concentrations of particulate matter (PM{sub 10}), sulfur dioxide (SO{sub 2}), nitrogen dioxides (NO{sub 2}), and ozone (O{sub 3}) were measured by fixed monitoring stations. All the participants lived within 1 km of air monitoring sites. Two-level logistic regression (personal level and district-specific pollutant level) was used to examine these effects, controlling for covariates. Results: We observed significant interactions between exposure and obesity on CVDs and stroke. The associations between annual pollutant concentrations and CVDs and stroke were strongest in obese subjects (OR 1.15–1.47 for stroke, 1.33–1.59 for CVDs), less strong in overweight subjects (OR 1.22–1.35 for stroke, 1.07–1.13 for CVDs), and weakest in normal weight subjects (OR ranged from 0.98–1.01 for stroke, 0.93–1.15 for CVDs). When stratified by gender, these interactions were significant only in women. Conclusions: Study findings indicate that being overweight and obese may enhance the effects of air pollution on the prevalence of CVDs and stroke in Northeastern metropolitan China. Further studies will be needed to investigate the temporality

  19. Engineering the Dynamics of Effective Spin-Chain Models for Strongly Interacting Atomic Gases

    DEFF Research Database (Denmark)

    Volosniev, A. G.; Petrosyan, D.; Valiente, M.

    2015-01-01

    We consider a one-dimensional gas of cold atoms with strong contact interactions and construct an effective spin-chain Hamiltonian for a two-component system. The resulting Heisenberg spin model can be engineered by manipulating the shape of the external confining potential of the atomic gas. We...... find that bosonic atoms offer more flexibility for tuning independently the parameters of the spin Hamiltonian through interatomic (intra-species) interaction which is absent for fermions due to the Pauli exclusion principle. Our formalism can have important implications for control and manipulation...

  20. Gender-specific differences of interaction between obesity and air pollution on stroke and cardiovascular diseases in Chinese adults from a high pollution range area: A large population based cross sectional study.

    Science.gov (United States)

    Qin, Xiao-Di; Qian, Zhengmin; Vaughn, Michael G; Trevathan, Edwin; Emo, Brett; Paul, Gunther; Ren, Wan-Hui; Hao, Yuan-Tao; Dong, Guang-Hui

    2015-10-01

    Little information exists regarding the interaction effects of obesity with long-term air pollution exposure on cardiovascular diseases (CVDs) and stroke in areas of high pollution. The aim of the present study is to examine whether obesity modifies CVD-related associations among people living in an industrial province of northeast China. We studied 24,845 Chinese adults, aged 18 to 74 years old, from three Northeastern Chinese cities in 2009 utilizing a cross-sectional study design. Body weight and height were measured by trained observers. Overweight and obesity were defined as a body mass index (BMI) between 25-29.9 and ≥30 kg/m(2), respectively. Prevalence rate and related risk factors of cardiovascular and cerebrovascular diseases were investigated by a questionnaire. Three-year (2006-2008) average concentrations of particulate matter (PM10), sulfur dioxide (SO2), nitrogen dioxides (NO2), and ozone (O3) were measured by fixed monitoring stations. All the participants lived within 1 km of air monitoring sites. Two-level logistic regression (personal level and district-specific pollutant level) was used to examine these effects, controlling for covariates. We observed significant interactions between exposure and obesity on CVDs and stroke. The associations between annual pollutant concentrations and CVDs and stroke were strongest in obese subjects (OR 1.15-1.47 for stroke, 1.33-1.59 for CVDs), less strong in overweight subjects (OR 1.22-1.35 for stroke, 1.07-1.13 for CVDs), and weakest in normal weight subjects (OR ranged from 0.98-1.01 for stroke, 0.93-1.15 for CVDs). When stratified by gender, these interactions were significant only in women. Study findings indicate that being overweight and obese may enhance the effects of air pollution on the prevalence of CVDs and stroke in Northeastern metropolitan China. Further studies will be needed to investigate the temporality of BMI relative to exposure and onset of disease. Copyright © 2015 Elsevier B.V. All

  1. Short-range fundamental forces

    CERN Document Server

    Antoniadis, I; Buchner, M; Fedorov, V V; Hoedl, S; Lambrecht, A; Nesvizhevsky, V V; Pignol, G; Protasov, K V; Reynaud, S; Sobolev, Yu

    2011-01-01

    We consider theoretical motivations to search for extra short-range fundamental forces as well as experiments constraining their parameters. The forces could be of two types: 1) spin-independent forces, 2) spin-dependent axion-like forces. Differe nt experimental techniques are sensitive in respective ranges of characteristic distances. The techniques include measurements of gravity at short distances, searches for extra interactions on top of the Casimir force, precision atomic and neutron experim ents. We focus on neutron constraints, thus the range of characteristic distances considered here corresponds to the range accessible for neutron experiments.

  2. A piecewise lookup table for calculating nonbonded pairwise atomic interactions.

    Science.gov (United States)

    Luo, Jinping; Liu, Lijun; Su, Peng; Duan, Pengbo; Lu, Daihui

    2015-11-01

    A critical challenge for molecular dynamics simulations of chemical or biological systems is to improve the calculation efficiency while retaining sufficient accuracy. The main bottleneck in improving the efficiency is the evaluation of nonbonded pairwise interactions. We propose a new piecewise lookup table method for rapid and accurate calculation of interatomic nonbonded pairwise interactions. The piecewise lookup table allows nonuniform assignment of table nodes according to the slope of the potential function and the pair interaction distribution. The proposed method assigns the nodes more reasonably than in general lookup tables, and thus improves the accuracy while requiring fewer nodes. To obtain the same level of accuracy, our piecewise lookup table accelerates the calculation via the efficient usage of cache memory. This new method is straightforward to implement and should be broadly applicable. Graphical Abstract Illustration of piecewise lookup table method.

  3. Interatomic potentials, electric properties and spectroscopy of the ground and excited states of the Rb2 molecule: ab initio calculations and effect of a non-resonant field*

    Science.gov (United States)

    Tomza, Michał; Skomorowski, Wojciech; Musiał, Monika; González-Férez, Rosario; Koch, Christiane P.; Moszynski, Robert

    2013-07-01

    We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on ab initio calculations employing the double electron attachment intermediate Hamiltonian Fock space coupled cluster method restricted to single and double excitations for all electronic states of the Rb2 molecule up to 5s+5d dissociation limit of about 26,000 cm-1. In order to correctly predict the spectroscopic behaviour of Rb2, we have also calculated the electric transition dipole moments, non-adiabatic coupling and spin-orbit coupling matrix elements, and static dipole polarisabilities, using the multireference configuration interaction method. When a molecule is exposed to strong non-resonant light, its rovibrational levels get hybridised. We study the spectroscopic signatures of this effect for transitions between the X1Σ+ g electronic ground state and the A1Σ+ u and b3Π u excited state manifold. The latter is characterised by strong perturbations due to the spin-orbit interaction. We find that for non-resonant field strengths of the order 109 W/cm2, the spin-orbit interaction and coupling to the non-resonant field become comparable. The non-resonant field can then be used to control the singlet-triplet character of a rovibrational level.

  4. Range management visual impacts

    Science.gov (United States)

    Bruce R. Brown; David Kissel

    1979-01-01

    Historical overgrazing of western public rangelands has resulted in the passage of the Public Rangeland Improvement Act of 1978. The main purpose of this Act is to improve unsatisfactory range conditions. A contributing factor to unfavorable range conditions is adverse visual impacts. These visual impacts can be identified in three categories of range management: range...

  5. Minnesota Pheasant Range

    Data.gov (United States)

    Minnesota Department of Natural Resources — This dataset delineates the spatial range of wild pheasant populations in Minnesota as of 2002 by dividing the MN state boundary into 2 units: pheasant range and...

  6. Substring Range Reporting

    DEFF Research Database (Denmark)

    Bille, Philip; Gørtz, Inge Li

    2014-01-01

    We revisit various string indexing problems with range reporting features, namely, position-restricted substring searching, indexing substrings with gaps, and indexing substrings with intervals. We obtain the following main results. We give efficient reductions for each of the above problems...... to a new problem, which we call substring range reporting. Hence, we unify the previous work by showing that we may restrict our attention to a single problem rather than studying each of the above problems individually. We show how to solve substring range reporting with optimal query time and little...... for substring range reporting generalize to substring range counting and substring range emptiness variants. We also obtain non-trivial time-space trade-offs for these problems. Our bounds for substring range reporting are based on a novel combination of suffix trees and range reporting data structures...

  7. Habitat fragmentation effects depend on complex interactions between population size and dispersal ability: Modeling influences of roads, agriculture and residential development across a range of life-history characteristics [chapter 20

    Science.gov (United States)

    Samuel A. Cushman; Bradley W. Compton; Kevin McGarigal

    2010-01-01

    Habitat loss and fragmentation are widely believed to be the most important drivers of extinction (Leakey and Lewin 1995). The habitats in which organisms live are spatially structured at a number of scales, and these patterns interact with organism perception and behavior to drive population dynamics and community structure (Johnson et al. 1992). Anthropogenic habitat...

  8. Studies on the thermodynamics and solute–solvent interaction of Polyvinyl pyrrolidone wrapped single walled carbon nanotubes (PVP-SWNTs in water over temperature range 298.15–313.15 K

    Directory of Open Access Journals (Sweden)

    Malahah Mohamed

    2017-05-01

    Full Text Available The water solubilisation of single walled carbon nanotubes (SWNTs has been achieved by polymer wrapping. The present study aims at highlighting the solute–solvent interaction and thermodynamic parameters in the solubilisation of polyvinyl pyrrolidone wrapped single walled carbon nanotubes (PVP-SWNTs in water. Conductivity and density values of both PVP and PVP-SWNTs have been determined in water maintaining different concentrations (0.005–0.1 g/L at temperatures 298.15, 303.15, 308.15 and 313.15 K. The conductance values have been used to evaluate the limiting molar conductance (∧om and the activation energy (Es. From the density values, the limiting partial molar volumes and expansibilities have been calculated. The estimated parameters were discussed in terms of solute–solvent interactions.

  9. Infrared spectra of thin films of α-crystalline hexafluoroethane: a manifestation of resonant dipole-dipole interaction in the range of fundamental vibrational modes ν5 and ν10

    Science.gov (United States)

    Golubkova, O. S.; Kataeva, T. S.; Shchepkin, D. N.; Asfin, R. E.

    2017-06-01

    Infrared reflection-absorption spectra of thin films of α-crystalline hexafluoroethane deposited on a gold-plated copper mirror are measured at temperatures of 70 and 80 K. The bands corresponding to strong in the dipole absorption vibrations ν5 and ν10 have complex contours, the shape of which is explained in terms of the resonant dipole-dipole interaction between identical spectrally active molecules of the crystal. Splittings of the complex ν5 and ν10 bands are explained taking into account two effects: the Davydov splitting and the LO-TO splitting of the strong modes. Bands of the asymmetric 13C12CF6 isotopologue in the absorption spectrum of the crystal exhibit an anomalously large isotope shift as compared with the shift in the spectrum of free molecules. This anomaly is explained by intermolecular resonant dipole-dipole interaction of asymmetric 13C12CF6 isotopologue with molecules of the environment, consisting of the most abundant 12C2F6 isotopologue. The correctness of the given interpretation is confirmed calculating these three effects in the model of resonant dipole-dipole interaction.

  10. Single-asperity contact mechanics with positive and negative work of adhesion: Influence of finite-range interactions and a continuum description for the squeeze-out of wetting fluids.

    Science.gov (United States)

    Müser, Martin H

    2014-01-01

    In this work, single-asperity contact mechanics is investigated for positive and negative work of adhesion Δγ. In the latter case, finite-range repulsion acts in addition to hard-wall constraints. This constitutes a continuum model for a contact immersed in a strongly wetting fluid, which can only be squeezed out in the center of the contact through a sufficiently large normal load F N. As for positive work of adhesion, two stable solutions can coexist in a finite range of normal loads. The competing solutions can be readily interpreted as contacts with either a load-bearing or a squeezed-out fluid. The possibility for coexistence and the subsequent discontinuous wetting and squeeze-out instabilities depend not only on the Tabor coefficient μT but also on the functional form of the finite-range repulsion. For example, coexistence and discontinuous wetting or squeeze-out do not occur when the repulsion decreases exponentially with distance. For positive work of adhesion, the normal displacement mainly depends on F N, Δγ, and μT but - unlike the contact area - barely on the functional form of the finite-range attraction. The results can benefit the interpretation of atomic force microscopy in liquid environments and the modeling of multi-asperity contacts.

  11. Substring Range Reporting

    DEFF Research Database (Denmark)

    Bille, Philip; Gørtz, Inge Li

    2011-01-01

    We revisit various string indexing problems with range reporting features, namely, position-restricted substring searching, indexing substrings with gaps, and indexing substrings with intervals. We obtain the following main results. – We give efficient reductions for each of the above problems...... to a new problem, which we call substring range reporting. Hence, we unify the previous work by showing that we may restrict our attention to a single problem rather than studying each of the above problems individually. – We show how to solve substring range reporting with optimal query time and little...... range reporting are based on a novel combination of suffix trees and range reporting data structures. The reductions are simple and general and may apply to other combinations of string indexing with range reporting....

  12. Compact Antenna Range

    Data.gov (United States)

    Federal Laboratory Consortium — Facility consists of a folded compact antenna range including a computer controlled three axis position table, parabolic reflector and RF sources for the measurement...

  13. Dryden Aeronautical Test Range

    Data.gov (United States)

    Federal Laboratory Consortium — Recently redesignated to honor Dr. Hugh L. Dryden, NASA's Dryden Aeronautical Test Range (DATR) supports aerospace flight research and technology integration, space...

  14. On Range of Skill

    DEFF Research Database (Denmark)

    Hansen, Thomas Dueholm; Miltersen, Peter Bro; Sørensen, Troels Bjerre

    2008-01-01

    size (and doubly exponential in its depth). We also provide techniques that yield concrete bounds for unbalanced game trees and apply these to estimate the Range of Skill of Tic-Tac-Toe and Heads-Up Limit Texas Hold'em Poker. In particular, we show that the Range of Skill of Tic-Tac-Toe is more than...

  15. Range Scheduling Aid (RSA)

    Science.gov (United States)

    Logan, J. R.; Pulvermacher, M. K.

    1991-01-01

    Range Scheduling Aid (RSA) is presented in the form of the viewgraphs. The following subject areas are covered: satellite control network; current and new approaches to range scheduling; MITRE tasking; RSA features; RSA display; constraint based analytic capability; RSA architecture; and RSA benefits.

  16. Home range and travels

    Science.gov (United States)

    Stickel, L.F.; King, John A.

    1968-01-01

    The concept of home range was expressed by Seton (1909) in the term 'home region,' which Burr (1940, 1943) clarified with a definition of home range and exemplified in a definitive study of Peromyscus in the field. Burt pointed out the ever-changing characteristics of home-range area and the consequent absence of boundaries in the usual sense--a finding verified by investigators thereafter. In the studies summarized in this paper, sizes of home ranges of Peromyscus varied within two magnitudes, approximately from 0.1 acre to ten acres, in 34 studies conducted in a variety of habitats from the seaside dunes of Florida to the Alaskan forests. Variation in sizes of home ranges was correlated with both environmental and physiological factors; with habitat it was conspicuous, both in the same and different regions. Food supply also was related to size of home range, both seasonally and in relation to habitat. Home ranges generally were smallest in winter and largest in spring, at the onset of the breeding season. Activity and size also were affected by changes in weather. Activity was least when temperatures were low and nights were bright. Effects of rainfall were variable. Sizes varied according to sex and age; young mice remained in the parents' range until they approached maturity, when they began to travel more widely. Adult males commonly had larger home ranges than females, although there were a number of exceptions. An inverse relationship between population density and size of home range was shown in several studies and probably is the usual relationship. A basic need for activity and exploration also appeared to influence size of home range. Behavior within the home range was discussed in terms of travel patterns, travels in relation to home sites and refuges, territory, and stability of size of home range. Travels within the home range consisted of repeated use of well-worn trails to sites of food, shelter, and refuge, plus more random exploratory travels

  17. Health Data Interactive (HDI)

    Data.gov (United States)

    U.S. Department of Health & Human Services — Health Data Interactive (HDI) presents a broad range of important public health indicators through an interactive web-based application that provides access to...

  18. Competing exchange interactions and magnetic anisotropy of La{sub 1−x}Tb{sub x}Mn{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Gerasimov, E.G., E-mail: gerasimov@imp.uran.ru [Institute of Metal Physics UB RAS, S. Kovalevskaya str., 18, 620990 Ekaterinburg (Russian Federation); Mushnikov, N.V.; Terentev, P.B.; Yazovskikh, K.A.; Titov, I.S.; Gaviko, V.S. [Institute of Metal Physics UB RAS, S. Kovalevskaya str., 18, 620990 Ekaterinburg (Russian Federation); Umetsu, Rie Y. [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)

    2017-01-15

    Crystal structure, magnetization and magnetic susceptibility have been studied for the La{sub 1−x}Tb{sub x}Mn{sub 2}Si{sub 2} (0≤x≤1) polycrystalline and quasi-single crystalline samples. It has been shown that, at low temperature T =4.2 K, substitution of the terbium for lanthanum leads to recurred change of the type of interlayer Mn-Mn magnetic ordering. For the compounds with x<0.2 ≈ x{sub c1} the manganese magnetic moments of adjacent layers are ordered ferromagnetically, in the concentration range 0.2x{sub c2} the Mn sublattice is again ferromagnetically ordered and, due to the negative Tb–Mn interaction, ferrimagnetic structure is formed. Using the magnetization data, the concentration magnetic phase diagram has been suggested. The observed variation of the type of magnetic ordering has been explained in terms of the change of interatomic Mn-Mn distances and a competition of the Tb–Mn, Mn–Mn and Tb–Tb interlayer exchange interactions. - Highlights: • Crystal structure and magnetic properties have been studied for the polycrystalline and quasi-single crystalline samples. • Substitution of the terbium for lanthanum leads to recurred change of the type of interlayer Mn–Mn magnetic ordering. • The compounds have high magnetic anisotropy, the tetragonal c-axis being the easy magnetization direction. • The magnetic x-T phase diagram includes five different magnetically ordered states.

  19. Energy dependence of effective atomic numbers for photon energy absorption and photon interaction: Studies of some biological molecules in the energy range 1 keV-20 MeV

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif

    2008-01-01

    , linolenic, arachidonic, and arachidic acids), nucleotide bases (adenine, guanine, cytosine, uracil, and thymine), and carbohydrates (glucose, sucrose, raffinose, and starch). The Z(PEA, eff) and Z(PI, eff) values have been found to change with energy and composition of the biological molecules. The energy......Effective atomic numbers for photon energy absorption, Z(PEA,eff), and for photon interaction, Z(PI,eff), have been calculated by a direct method in the photon-energy region from 1 keV to 20 MeV for biological molecules, such as fatty acids (lauric, myristic, palmitic, stearic, oleic, linoleic...... dependence of the mass attenuation coefficient, Z(PEA, eff), and the mass energy-absorption coefficient, Z(PI, eff), is shown graphically and in tabular form. Significant differences of 17%-38% between Z(PI, eff) and Z(PEA, eff) occur in the energy region 5-100 keV. The reasons for these differences...

  20. Long range image enhancement

    CSIR Research Space (South Africa)

    Duvenhage, B

    2015-11-01

    Full Text Available and Vision Computing, Auckland, New Zealand, 23-24 November 2015 Long Range Image Enhancement Bernardt Duvenhage Council for Scientific and Industrial Research South Africa Email: bduvenhage@csir.co.za Abstract Turbulent pockets of air...

  1. SNOWY RANGE WILDERNESS, WYOMING.

    Science.gov (United States)

    Houston, Robert S.; Bigsby, Philip R.

    1984-01-01

    A mineral survey of the Snowy Range Wilderness in Wyoming was undertaken and was followed up with more detailed geologic and geochemical surveys, culminating in diamond drilling of one hole in the Snowy Range Wilderness. No mineral deposits were identified in the Snowy Range Wilderness, but inasmuch as low-grade uranium and associated gold resources were identified in rocks similar to those of the northern Snowy Range Wilderness in an area about 5 mi northeast of the wilderness boundary, the authors conclude that the northern half of the wilderness has a probable-resource potential for uranium and gold. Closely spaced drilling would be required to completely evaluate this mineral potential. The geologic terrane precludes the occurrence of fossil fuels.

  2. Atlantic Test Range (ATR)

    Data.gov (United States)

    Federal Laboratory Consortium — ATR controls fully-instrumented and integrated test ranges that provide full-service support for cradle-to-grave testing. Airspace and surface target areas are used...

  3. Light Detection And Ranging

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — LiDAR (Light Detection and Ranging) discrete-return point cloud data are available in the American Society for Photogrammetry and Remote Sensing (ASPRS) LAS format....

  4. Interatomic bonding in solids fundamentals, simulation, applications

    CERN Document Server

    Levitin , Valim

    2013-01-01

    The connection between the quantum behavior of the structure elements of a substance and the parameters that determine the macroscopic behavior of materials has a major influence on the properties exhibited by different solids. Although quantum engineering and theory should complement each other, this is not always the case. This book aims to demonstrate how the properties of materials can be derived and predicted from the features of their structural elements, generally electrons. In a sense, electronic structure forms the glue holding solids together and it is central to determining struct

  5. Next generation interatomic potentials for condensed systems

    Science.gov (United States)

    Handley, Christopher Michael; Behler, Jörg

    2014-07-01

    The computer simulation of condensed systems is a challenging task. While electronic structure methods like density-functional theory (DFT) usually provide a good compromise between accuracy and efficiency, they are computationally very demanding and thus applicable only to systems containing up to a few hundred atoms. Unfortunately, many interesting problems require simulations to be performed on much larger systems involving thousands of atoms or more. Consequently, more efficient methods are urgently needed, and a lot of effort has been spent on the development of a large variety of potentials enabling simulations with significantly extended time and length scales. Most commonly, these potentials are based on physically motivated functional forms and thus perform very well for the applications they have been designed for. On the other hand, they are often highly system-specific and thus cannot easily be transferred from one system to another. Moreover, their numerical accuracy is restricted by the intrinsic limitations of the imposed functional forms. In recent years, several novel types of potentials have emerged, which are not based on physical considerations. Instead, they aim to reproduce a set of reference electronic structure data as accurately as possible by using very general and flexible functional forms. In this review we will survey a number of these methods. While they differ in the choice of the employed mathematical functions, they all have in common that they provide high-quality potential-energy surfaces, while the efficiency is comparable to conventional empirical potentials. It has been demonstrated that in many cases these potentials now offer a very interesting new approach to study complex systems with hitherto unreached accuracy.

  6. Energetic analysis of conjugated hydrocarbons using the interacting quantum atoms method.

    Science.gov (United States)

    Jara-Cortés, Jesús; Hernández-Trujillo, Jesús

    2017-10-26

    A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in the theory. In particular, the CC interaction energies between bonded atoms allow to rationalize the energetic stabilization associated with the bond length alternation in conjugated polyenes. This approach also provides support to Clar's sextet rules devised for aromatic systems. In addition, the H⋯H bonding found in some of the aromatic molecules studied was of an attractive nature, according to the stabilizing exchange interaction between the bonded H atoms. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  7. Few Ramachandran Angle Changes Provide Interaction Strength Increase in Aβ42 versus Aβ40 Amyloid Fibrils

    Science.gov (United States)

    Bastidas, Oscar H.; Green, Benjamin; Sprague, Mary; Peters, Michael H.

    2016-11-01

    The pathology of Alzheimer’s disease can ultimately be traced to the increased aggregation stability of Aβ42 peptides which possess two extra residues (Ile 41 & Ala 42) that the non-pathological strain (Aβ40) lacks. We have found Aβ42 fibrils to exhibit stronger energies in inter-chain interactions and we have also identified the cause for this increase to be the result of different Ramachandran angle values in certain residues of the Aβ42 strain compared to Aβ40. These unique angle configurations result in the peptide planes in the fibril structures to be more vertical along the fibril axis for Aβ42 which thus reduces the inter-atomic distance between interacting atoms on vicinal peptide chains thereby increasing the electrostatic interaction energies. We lastly postulate that these different Ramachandran angle values could possibly be traced to the unique conformational folding avenues sampled by the Aβ42 peptide owing to the presence of its two extra residues.

  8. On Range of Skill

    DEFF Research Database (Denmark)

    Hansen, Thomas Dueholm; Miltersen, Peter Bro; Sørensen, Troels Bjerre

    2008-01-01

    is a small number, but only gave heuristic arguments for this. In this paper, we provide the first methods for rigorously estimating the Range of Skill of a given game. We provide some general, asymptotic bounds that imply that the Range of Skill of a perfectly balanced game tree is almost exponential in its......At AAAI'07, Zinkevich, Bowling and Burch introduced the Range of Skill measure of a two-player game and used it as a parameter in the analysis of the running time of an algorithm for finding approximate solutions to such games. They suggested that the Range of Skill of a typical natural game...... size (and doubly exponential in its depth). We also provide techniques that yield concrete bounds for unbalanced game trees and apply these to estimate the Range of Skill of Tic-Tac-Toe and Heads-Up Limit Texas Hold'em Poker. In particular, we show that the Range of Skill of Tic-Tac-Toe is more than...

  9. Supersymmetric inversion of effective-range expansions

    OpenAIRE

    Midya, Bikashkali; Evrard, Jérémie; Abramowicz, Sylvain; Ramirez Suarez, Oscar Leonardo; Sparenberg, Jean-Marc

    2015-01-01

    A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\\'e expanded, which allows high precision fitting of the experimental scattering phase shifts with a minimal number of parameters on a large energy range. Second, the corresponding poles of the scattering matrix are extracted in the complex wave-number plane. Thir...

  10. Interactive CFD simulations

    OpenAIRE

    Duque Lombana, Juan Fernando

    2007-01-01

    This project is about the development of an implementable Interactive Computer Fluid Dynamics methodology -- The range of this work begins with an overview of the current status of computational fluid dynamics simulation software and methodologies, continues with an introduction to what interactive and interactivity mean, develops an all original interactive CFD methodology to follow for the solution of fluid scenarios and finally, the description of the implementation of an interactive solve...

  11. Range Selection and Median

    DEFF Research Database (Denmark)

    Jørgensen, Allan Grønlund; Larsen, Kasper Green

    2011-01-01

    that supports queries in constant time, needs n1+ (1) space. For data structures that uses n logO(1) n space this matches the best known upper bound. Additionally, we present a linear space data structure that supports range selection queries in O(log k= log log n + log log n) time. Finally, we prove that any...

  12. Electric vehicles: Driving range

    Science.gov (United States)

    Kempton, Willett

    2016-09-01

    For uptake of electric vehicles to increase, consumers' driving-range needs must be fulfilled. Analysis of the driving patterns of personal vehicles in the US now shows that today's electric vehicles can meet all travel needs on almost 90% of days from a single overnight charge.

  13. Online Sorted Range Reporting

    DEFF Research Database (Denmark)

    Brodal, Gerth Stølting; Fagerberg, Rolf; Greve, Mark

    2009-01-01

    We study the following one-dimensional range reporting problem: On an arrayA of n elements, support queries that given two indices i ≤ j and an integerk report the k smallest elements in the subarray A[i..j] in sorted order. We present a data structure in the RAM model supporting such queries...... in optimal O(k) time. The structure uses O(n) words of space and can be constructed in O(n logn) time. The data structure can be extended to solve the online version of the problem, where the elements in A[i..j] are reported one-by-one in sorted order, in O(1) worst-case time per element. The problem...... is motivated by (and is a generalization of) a problem with applications in search engines: On a tree where leaves have associated rank values, report the highest ranked leaves in a given subtree. Finally, the problem studied generalizes the classic range minimum query (RMQ) problem on arrays....

  14. Long-Range Order in β Brass

    DEFF Research Database (Denmark)

    Norvell, J.C.; Als-Nielsen, Jens Aage

    1970-01-01

    The long-range order parameter M of β brass has been determined from measurements of the intensity of superlattice reflections of Bragg-scattered neutrons. Over the whole temperature range T=300 °K to T=Tc=736 °K, the data are in remarkable agreement with the prediction for the compressible Ising...... bcc lattice with only nearest-neighbor interactions. © 1970 The American Physical Society...

  15. Lightning detection and ranging

    Science.gov (United States)

    Lennon, C. L.; Poehler, H. A.

    1982-01-01

    A lightning detector and ranging (LDAR) system developed at the Kennedy Space Center and recently transferred to Wallops Island is described. The system detects pulsed VHF signals due to electrical discharges occurring in a thunderstorm by means of 56-75 MHz receivers located at the hub and at the tips of 8 km radial lines. Incoming signals are transmitted by wideband links to a central computing facility which processes the times of arrival, using two independent calculations to determine position in order to guard against false data. The results are plotted on a CRT display, and an example of a thunderstorm lightning strike detection near Kennedy Space Center is outlined. The LDAR correctly identified potential ground strike zones and additionally provided a high correlation between updrafts and ground strikes.

  16. Food and Drug Interactions

    OpenAIRE

    Choi, Jong Hwan; Ko, Chang Mann

    2017-01-01

    Natural foods and vegetal supplements have recently become increasingly popular for their roles in medicine and as staple foods. This has, however, led to the increased risk of interaction between prescribed drugs and the bioactive ingredients contained in these foods. These interactions range from pharmacokinetic interactions (absorption, distribution, metabolism, and excretion influencing blood levels of drugs) to pharmacodynamic interactions (drug effects). In a quantitative respect, these...

  17. Inner crust of neutron stars with finite range interactions

    Directory of Open Access Journals (Sweden)

    Khan Elias

    2012-12-01

    Full Text Available The microscopic structure of the inner crust of neutron stars is generally studied in the framework of local energy density functionals (EDF. Here, we discuss other possible frameworks, either based on non-relativistic EDF which are fully non-local, or covariant EDF of the relativistic mean field (RMF type. These other approaches must be more widely used in the context of neutron stars in order to gain confidence in predicting general trends.

  18. USGS Interactive Map of the Colorado Front Range Infrastructure Resources

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Infrastructure, such as roads, airports, water and energy transmission and distribution facilities, sewage treatment plants, and many other facilities, is vital to...

  19. Interactive Workspaces

    DEFF Research Database (Denmark)

    Mogensen, Preben Holst

    Many application domains such as architecture, engineering, industrial design, city planning, environmental supervision, health care etc. share the properties of users working collaboratively with complex mixtures of physical and digital materials. Studies in such domains show that it is hard...... augmented reality, interactive building elements, and mobile devices to support new ways of working in a diversity of application domains with work situations ranging from individual work, through local collaboration, to distributed collaboration. The work situations may take place in offices/project rooms...

  20. Van der Waals and resonance interactions between accelerated atoms in vacuum and the Unruh effect

    Science.gov (United States)

    Lattuca, M.; Marino, J.; Noto, A.; Passante, R.; Rizzuto, L.; Spagnolo, S.; Zhou, W.

    2017-08-01

    We discuss different physical effects related to the uniform acceleration of atoms in vacuum, in the framework of quantum electrodynamics. We first investigate the van der Waals/Casimir-Polder dispersion and resonance interactions between two uniformly accelerated atoms in vacuum. We show that the atomic acceleration significantly affects the van der Waals force, yielding a different scaling of the interaction with the interatomic distance and an explicit time dependence of the interaction energy. We argue how these results could allow for an indirect detection of the Unruh effect through dispersion interactions between atoms. We then consider the resonance interaction between two accelerated atoms, prepared in a correlated Bell-type state, and interacting with the electromagnetic field in the vacuum state, separating vacuum fluctuations and radiation reaction contributions, both in the free-space and in the presence of a perfectly reflecting plate. We show that nonthermal effects of acceleration manifest in the resonance interaction, yielding a change of the distance dependence of the resonance interaction energy. This suggests that the equivalence between temperature and acceleration does not apply to all radiative properties of accelerated atoms. To further explore this aspect, we evaluate the resonance interaction between two atoms in non inertial motion in the coaccelerated (Rindler) frame and show that in this case the assumption of an Unruh temperature for the field is not required for a complete equivalence of locally inertial and coaccelerated points of views.

  1. Food and Drug Interactions.

    Science.gov (United States)

    Choi, Jong Hwan; Ko, Chang Mann

    2017-01-01

    Natural foods and vegetal supplements have recently become increasingly popular for their roles in medicine and as staple foods. This has, however, led to the increased risk of interaction between prescribed drugs and the bioactive ingredients contained in these foods. These interactions range from pharmacokinetic interactions (absorption, distribution, metabolism, and excretion influencing blood levels of drugs) to pharmacodynamic interactions (drug effects). In a quantitative respect, these interactions occur mainly during metabolism. In addition to the systemic metabolism that occurs mainly in the liver, recent studies have focused on the metabolism in the gastrointestinal tract endothelium before absorption. Inhibition of metabolism causes an increase in the blood levels of drugs and could have adverse reactions. The food-drug interactions causing increased blood levels of drugs may have beneficial or detrimental therapeutic effects depending on the intensity and predictability of these interactions. It is therefore important to understand the potential interactions between foods and drugs should and the specific outcomes of such interactions.

  2. Interactions of condensate atoms in the process of velocity-selective coherent population trapping

    Science.gov (United States)

    Il'ichev, L. V.

    2011-06-01

    The properties of a one-dimensional atomic Bose condensate are studied under the assumption that the condensation leads to a state of velocity-selective coherent population trapping. This state is characterized by the quantum correlation (entanglement) between the intrinsic angular momentum of an atom and its translational motion underlying nontrivial features of the condensate. The effects of weak interatomic interaction are taken into account. The steady state of above-condensate atoms corresponding to the slow decay of the state with coherent population trapping is found. The dynamic problem concerning the evolution of the system of above-condensate atoms after switching off the optical field forming the state with coherent population trapping is solved. The solution is found by the diagonalization of the Hamiltonian based on introducing the Bogoliubov quasiparticles with the unusual dispersion law.

  3. Interaction-energy functional of the Hubbard model: Local formulation and application to low-dimensional lattices

    Science.gov (United States)

    Saubanère, Matthieu; Lepetit, Marie Bernadette; Pastor, G. M.

    2016-07-01

    The interaction energy W [γ ] of the Hubbard model is regarded as a functional of the single-particle density matrix γ in the framework of lattice density-functional theory. The local character of the Hubbard interaction is exploited to express W as a sum of local contributions ωi[γ ] , for which a simple semilocal scaling approximation is proposed. The method is applied to the ionic Hubbard model on one- and two-dimensional lattices with homogeneous and inhomogeneous Coulomb repulsions. Results are given for the kinetic and Coulomb energies, interatomic charge transfers, local magnetic moments, and charge gaps. Goals and limitations of the functional are discussed by comparison with exact results.

  4. Aspects, Dependencies, and Interactions

    NARCIS (Netherlands)

    Chitchyan, R; Fabry, J.; Bergmans, Lodewijk; Südholt, M.; Consel, C.

    2007-01-01

    For Aspect-Oriented Software Development (AOSD) the topic of Aspects, Dependencies and Interactions is of high importance across the whole range of development activities – from requirements engineering through to language design. Aspect interactions must be adequately addressed all across the

  5. Space Weather Effects on Range Operations

    Science.gov (United States)

    2013-02-01

    War II, with heavy reliance on radar and radio as war-fighting tools, we encountered unexplained outages. You may have seen movies showing soldiers...individual meteorology offices, and the issues that each range might possibly encounter. You may have radars that can be directly affected by solar radio...may interact with atomic nuclei thus imparting a certain recoil energy and generating secondary particles. Both the recoiling nucleus and secondary

  6. Storm surge and tidal range energy

    Science.gov (United States)

    Lewis, Matthew; Angeloudis, Athanasios; Robins, Peter; Evans, Paul; Neill, Simon

    2017-04-01

    The need to reduce carbon-based energy sources whilst increasing renewable energy forms has led to concerns of intermittency within a national electricity supply strategy. The regular rise and fall of the tide makes prediction almost entirely deterministic compared to other stochastic renewable energy forms; therefore, tidal range energy is often stated as a predictable and firm renewable energy source. Storm surge is the term used for the non-astronomical forcing of tidal elevation, and is synonymous with coastal flooding because positive storm surges can elevate water-levels above the height of coastal flood defences. We hypothesis storm surges will affect the reliability of the tidal range energy resource; with negative surge events reducing the tidal range, and conversely, positive surge events increasing the available resource. Moreover, tide-surge interaction, which results in positive storm surges more likely to occur on a flooding tide, will reduce the annual tidal range energy resource estimate. Water-level data (2000-2012) at nine UK tide gauges, where the mean tidal amplitude is above 2.5m and thus suitable for tidal-range energy development (e.g. Bristol Channel), were used to predict tidal range power with a 0D modelling approach. Storm surge affected the annual resource estimate by between -5% to +3%, due to inter-annual variability. Instantaneous power output were significantly affected (Normalised Root Mean Squared Error: 3%-8%, Scatter Index: 15%-41%) with spatial variability and variability due to operational strategy. We therefore find a storm surge affects the theoretical reliability of tidal range power, such that a prediction system may be required for any future electricity generation scenario that includes large amounts of tidal-range energy; however, annual resource estimation from astronomical tides alone appears sufficient for resource estimation. Future work should investigate water-level uncertainties on the reliability and

  7. Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The influence of solvent.

    Science.gov (United States)

    Sánchez-Sanz, Goar; Trujillo, Cristina

    2018-02-08

    A series of potential anion transporters, dithieno[3,2-b;2',3'-d]thiophenes (DTT), involving anion-chalcogen interactions have been studied by analyzing the interaction energy, geometry, and charge transfer. It was found that gas phase calculations show very negative interaction energies with short anion-chalcogen distances, but when solvent effects are considered, the interaction energy values decreased drastically concomitantly with an elongation on the interatomic distances. To enhance the chalcogen interaction between the DTT derivatives and the anion, increasing the anion transporter capacity, bisisothioazole moiety was considered; i.e., the σ-hole of the chalcogen atom was modulated by substitution of the adjacent carbon by a nitrogen atom in the S-C axis, increasing the depth of the σ-hole and therefore the interaction between the chalcogen and anion. Finally, different anions were analyzed within the complexes, finding that F - and NO 3 - would be the best candidates to form complexes and possibly displace other anions such as Cl - or Br - .

  8. Fundamentals of ion-solid interaction. A compact introduction

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, Wolfhard [Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany). Inst. of Ion Beam Physics and Materials Research

    2017-09-01

    about interatomic potentials as of 1972. An early lecture series by Sigmund gives an overview of transport theory for ion ranges, radiation damage and sputtering. More recent books by the same author review energy loss theory. Sputtering and related phenomena are extensively covered in a series of books edited by Behrisch et al. A textbook by Eckstein focuses on the computer simulation of particle irradiation phenomena. This issue is also particularly addressed in a book edited by Smith. A compact and comprehensive overview of most aspects of ion-solid interaction and their applications has been written by Nastasi et al. A recent collection of expert contributions edited by Sigmund addresses in particular modern aspects of ion-surface interaction, such as involving very high ion energies with applications in biomedicine, and the ion-induced formation and control of nanostructures. For new topics of recent interest, a volume edited by Bernas is also recommended. In view of this broad and well-collected information, it cannot be the purpose of the present report to re-formulate the general fundamentals of ion-solid interactions or any special aspects in detail. In the context of the present short introduction, it is rather intended to provide a compact display of the essential knowledge which is valuable for any user of fast ion methods and technologies, for a convenient application of the most suitable formalisms and/or computer assistance. The present report has been derived from a lecture given at Technische Universitat Dresden and is based on textbook knowledge, individual publications and own work by the author before the year 2012. It concentrates on collisional fundamentals, addressing only short-time phenomena during the slowing down of the incident ions and the generated fast atoms of the target material, whereas thermal and chemical effects acting on longer time scales, such as postirradiation diffusion and phase formation, are not included. Further, the

  9. Ranging Behaviour of Commercial Free-Range Laying Hens

    Directory of Open Access Journals (Sweden)

    Leonard Ikenna Chielo

    2016-04-01

    Full Text Available In this study, the range use and behaviour of laying hens in commercial free-range flocks was explored. Six flocks were each visited on four separate days and data collected from their outdoor area (divided into zones based on distance from shed and available resources. These were: apron (0–10 m from shed normally without cover or other enrichments; enriched belt (10–50 m from shed where resources such as manmade cover, saplings and dust baths were provided; and outer range (beyond 50 m from shed with no cover and mainly grass pasture. Data collection consisted of counting the number of hens in each zone and recording behaviour, feather condition and nearest neighbour distance (NND of 20 birds per zone on each visit day. In addition, we used techniques derived from ecological surveys to establish four transects perpendicular to the shed, running through the apron, enriched belt and outer range. Number of hens in each 10 m × 10 m quadrat was recorded four times per day as was the temperature and relative humidity of the outer range. On average, 12.5% of hens were found outside. Of these, 5.4% were found in the apron; 4.3% in the enriched zone; and 2.8% were in the outer range. This pattern was supported by data from quadrats, where the density of hens sharply dropped with increasing distance from shed. Consequently, NND was greatest in the outer range, least in the apron and intermediate in the enriched belt. Hens sampled in outer range and enriched belts had better feather condition than those from the apron. Standing, ground pecking, walking and foraging were the most commonly recorded activities with standing and pecking most likely to occur in the apron, and walking and foraging more common in the outer range. Use of the outer range declined with lower temperatures and increasing relative humidity, though use of apron and enriched belt was not affected by variation in these measures. These data support previous findings that outer range

  10. Ranging Behaviour of Commercial Free-Range Laying Hens.

    Science.gov (United States)

    Chielo, Leonard Ikenna; Pike, Tom; Cooper, Jonathan

    2016-04-26

    In this study, the range use and behaviour of laying hens in commercial free-range flocks was explored. Six flocks were each visited on four separate days and data collected from their outdoor area (divided into zones based on distance from shed and available resources). These were: apron (0-10 m from shed normally without cover or other enrichments); enriched belt (10-50 m from shed where resources such as manmade cover, saplings and dust baths were provided); and outer range (beyond 50 m from shed with no cover and mainly grass pasture). Data collection consisted of counting the number of hens in each zone and recording behaviour, feather condition and nearest neighbour distance (NND) of 20 birds per zone on each visit day. In addition, we used techniques derived from ecological surveys to establish four transects perpendicular to the shed, running through the apron, enriched belt and outer range. Number of hens in each 10 m × 10 m quadrat was recorded four times per day as was the temperature and relative humidity of the outer range. On average, 12.5% of hens were found outside. Of these, 5.4% were found in the apron; 4.3% in the enriched zone; and 2.8% were in the outer range. This pattern was supported by data from quadrats, where the density of hens sharply dropped with increasing distance from shed. Consequently, NND was greatest in the outer range, least in the apron and intermediate in the enriched belt. Hens sampled in outer range and enriched belts had better feather condition than those from the apron. Standing, ground pecking, walking and foraging were the most commonly recorded activities with standing and pecking most likely to occur in the apron, and walking and foraging more common in the outer range. Use of the outer range declined with lower temperatures and increasing relative humidity, though use of apron and enriched belt was not affected by variation in these measures. These data support previous findings that outer range areas tend to be

  11. Osprey Range - CWHR [ds601

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  12. Cascade Mountain Range in Oregon

    Science.gov (United States)

    Sherrod, David R.

    2016-01-01

    The Cascade mountain system extends from northern California to central British Columbia. In Oregon, it comprises the Cascade Range, which is 260 miles long and, at greatest breadth, 90 miles wide (fig. 1). Oregon’s Cascade Range covers roughly 17,000 square miles, or about 17 percent of the state, an area larger than each of the smallest nine of the fifty United States. The range is bounded on the east by U.S. Highways 97 and 197. On the west it reaches nearly to Interstate 5, forming the eastern margin of the Willamette Valley and, farther south, abutting the Coast Ranges

  13. Ranging Behaviour of Commercial Free-Range Laying Hens

    Science.gov (United States)

    Chielo, Leonard Ikenna; Pike, Tom; Cooper, Jonathan

    2016-01-01

    Simple Summary Commercial free-range production has become a significant sector of the fresh egg market due to legislation banning conventional cages and consumer preference for products perceived as welfare friendly, as access to outdoor range can lead to welfare benefits such as greater freedom of movement and enhanced behavioural opportunities. This study investigated dispersal patterns, feather condition and activity of laying hens in three distinct zones of the range area; the apron area near shed; enriched zone 10–50 m from shed; and outer range beyond 50 m, in six flocks of laying hens under commercial free-range conditions varying in size between 4000 and 24,000 hens. Each flock was visited for four days to record number of hens in each zone, their behaviour, feather condition and nearest neighbour distances (NND), as well as record temperature and relative humidity during the visit. Temperature and relative humidity varied across the study period in line with seasonal variations and influenced the use of range with fewer hens out of shed as temperature fell or relative humidity rose. On average, 12.5% of the hens were observed on the range and most of these hens were recorded in the apron zone as hen density decreased rapidly with increasing distance from the shed. Larger flocks appeared to have a lower proportion of hens on range. The hens used the range more in the early morning followed by a progressive decrease through to early afternoon. The NND was greatest in the outer range and decreased towards the shed. Feather condition was generally good and hens observed in the outer range had the best overall feather condition. Standing, pecking, walking and foraging were the most commonly recorded behaviours and of these, standing occurred most in the apron whereas walking and foraging behaviours were recorded most in the outer range. This study supported the findings of previous studies that reported few hens in the range and greater use of areas closer

  14. A Computational Approach to Competitive Range Expansions

    Science.gov (United States)

    Weber, Markus F.; Poxleitner, Gabriele; Hebisch, Elke; Frey, Erwin; Opitz, Madeleine

    2014-03-01

    Bacterial communities represent complex and dynamic ecological systems. Environmental conditions and microbial interactions determine whether a bacterial strain survives an expansion to new territory. In our work, we studied competitive range expansions in a model system of three Escherichia coli strains. In this system, a colicin producing strain competed with a colicin resistant, and with a colicin sensitive strain for new territory. Genetic engineering allowed us to tune the strains' growth rates and to study their expansion in distinct ecological scenarios (with either cyclic or hierarchical dominance). The control over growth rates also enabled us to construct and to validate a predictive computational model of the bacterial dynamics. The model rested on an agent-based, coarse-grained description of the expansion process and we conducted independent experiments on the growth of single-strain colonies for its parametrization. Furthermore, the model considered the long-range nature of the toxin interaction between strains. The integration of experimental analysis with computational modeling made it possible to quantify how the level of biodiversity depends on the interplay between bacterial growth rates, the initial composition of the inoculum, and the toxin range.

  15. Desert Experimental Range: Annotated bibliography

    Science.gov (United States)

    E. Durant McArthur; Stanley G. Kitchen

    2013-01-01

    Entries qualify for inclusion if they were conducted in whole or part at the Desert Experimental Range (DER, also known as the Desert Range Experiment Station) or were based on DER research in whole or part. They do not qualify merely by the author having worked at the DER when the research was performed or prepared. Entries were drawn from the original abstracts or...

  16. Foraging optimally for home ranges

    Science.gov (United States)

    Mitchell, Michael S.; Powell, Roger A.

    2012-01-01

    Economic models predict behavior of animals based on the presumption that natural selection has shaped behaviors important to an animal's fitness to maximize benefits over costs. Economic analyses have shown that territories of animals are structured by trade-offs between benefits gained from resources and costs of defending them. Intuitively, home ranges should be similarly structured, but trade-offs are difficult to assess because there are no costs of defense, thus economic models of home-range behavior are rare. We present economic models that predict how home ranges can be efficient with respect to spatially distributed resources, discounted for travel costs, under 2 strategies of optimization, resource maximization and area minimization. We show how constraints such as competitors can influence structure of homes ranges through resource depression, ultimately structuring density of animals within a population and their distribution on a landscape. We present simulations based on these models to show how they can be generally predictive of home-range behavior and the mechanisms that structure the spatial distribution of animals. We also show how contiguous home ranges estimated statistically from location data can be misleading for animals that optimize home ranges on landscapes with patchily distributed resources. We conclude with a summary of how we applied our models to nonterritorial black bears (Ursus americanus) living in the mountains of North Carolina, where we found their home ranges were best predicted by an area-minimization strategy constrained by intraspecific competition within a social hierarchy. Economic models can provide strong inference about home-range behavior and the resources that structure home ranges by offering falsifiable, a priori hypotheses that can be tested with field observations.

  17. Interaction with geospatial data

    OpenAIRE

    SCHOENING, Johannes

    2015-01-01

    My research interest lies at the interaction between human-computer interaction (HCI) and geoinformatics. I am interested in developing new methods and novel user interfaces to navigate through spatial information. This article will give a brief overview on my past and current research topics and streams. Generally speaking, geography is playing an increasingly important role in computer science and also in the field of HCI ranging from social computing to natural user interfaces (NUIs). At t...

  18. Interactive numerals

    Science.gov (United States)

    2017-01-01

    Although Arabic numerals (like ‘2016’ and ‘3.14’) are ubiquitous, we show that in interactive computer applications they are often misleading and surprisingly unreliable. We introduce interactive numerals as a new concept and show, like Roman numerals and Arabic numerals, interactive numerals introduce another way of using and thinking about numbers. Properly understanding interactive numerals is essential for all computer applications that involve numerical data entered by users, including finance, medicine, aviation and science. PMID:28484609

  19. Reference Ranges & What They Mean

    Science.gov (United States)

    ... Chains Sex Hormone Binding Globulin (SHBG) Shiga toxin-producing Escherichia coli Sickle Cell Tests Sirolimus Smooth Muscle ... If you're trying to follow a healthy lifestyle, take test results that are within range as ...

  20. Kenai National Moose Range Alaska

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This book presents a summary of the history, wildlife, recreational opportunities, economic uses, and future plans for Kenai National Moose Range.

  1. Historical Biogeography Using Species Geographical Ranges.

    Science.gov (United States)

    Quintero, Ignacio; Keil, Petr; Jetz, Walter; Crawford, Forrest W

    2015-11-01

    Spatial variation in biodiversity is the result of complex interactions between evolutionary history and ecological factors. Methods in historical biogeography combine phylogenetic information with current species locations to infer the evolutionary history of a clade through space and time. A major limitation of most methods for historical biogeographic inference is the requirement of single locations for terminal lineages, reducing contemporary species geographical ranges to a point in two-dimensional space. In reality, geographic ranges usually show complex geographic patterns, irregular shapes, or discontinuities. In this article, we describe a method for phylogeographic analysis using polygonal species geographic ranges of arbitrary complexity. By integrating the geographic diversification process across species ranges, we provide a method to infer the geographic location of ancestors in a Bayesian framework. By modeling migration conditioned on a phylogenetic tree, this approach permits reconstructing the geographic location of ancestors through time. We apply this new method to the diversification of two neotropical bird genera, Trumpeters (Psophia) and Cinclodes ovenbirds. We demonstrate the usefulness of our method (called rase) in phylogeographic reconstruction of species ancestral locations and contrast our results with previous methods that compel researchers to reduce the distribution of species to one point in space. We discuss model extensions to enable a more general, spatially explicit framework for historical biogeographic analysis. © The Author(s) 2015. Published by Oxford University Press, on behalf of the Society of Systematic Biologists. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  2. Structural short-range forces between solid-melt interfaces

    Science.gov (United States)

    Spatschek, R.; Adland, A.; Karma, A.

    2013-01-01

    We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase field crystal modeling. The solid ordering decays exponentially on the scale of the interface thickness at solid-melt interfaces; the overlap of two such profiles leads to a short-range interaction, which is mainly carried by the longest-range density waves, which can facilitate grain boundary premelting. We calculate the tail of these interactions, depending on the relative translation of the two crystals, fully analytically and predict the interaction potential, and compare it to numerical simulations. For grain boundaries the interaction is predicted to decay twice as fast as for two crystals without misorientation.

  3. Laser-surface interactions

    CERN Document Server

    Ganeev, Rashid A

    2014-01-01

    This book is about the interaction of laser radiation with various surfaces at variable parameters of radiation. As a basic principle of classification we chose the energetic or intensity level of interaction of laser radiation with the surfaces. These two characteristics of laser radiation are the most important parameters defining entire spectrum of the processes occurring on the surfaces during interaction with electromagnetic waves. This is a first book containing a whole spectrum of the laser-surface interactions distinguished by the ranges of used laser intensity. It combines the surface response starting from extremely weak laser intensities (~1 W cm-2) up to the relativistic intensities (~1020 W cm-2 and higher). The book provides the basic information about lasers and acquaints the reader with both common applications of laser-surface interactions (laser-related printers, scanners, barcode readers, discs, material processing, military, holography, medicine, etc) and unusual uses of the processes on t...

  4. Effective-range dependence of two-dimensional Fermi gases

    Science.gov (United States)

    Schonenberg, L. M.; Verpoort, P. C.; Conduit, G. J.

    2017-08-01

    The Feshbach resonance provides precise control over the scattering length and effective range of interactions between ultracold atoms. We propose the ultratransferable pseudopotential to model effective interaction ranges -1.5 ≤kF2Reff2≤0 , where Reff is the effective range and kF is the Fermi wave vector, describing narrow to broad Feshbach resonances. We develop a mean-field treatment and exploit the pseudopotential to perform a variational and diffusion Monte Carlo study of the ground state of the two-dimensional Fermi gas, reporting on the ground-state energy, contact, condensate fraction, momentum distribution, and pair-correlation functions as a function of the effective interaction range across the BEC-BCS crossover. The limit kF2Reff2→-∞ is a gas of bosons with zero binding energy, whereas ln(kFa )→-∞ corresponds to noninteracting bosons with infinite binding energy.

  5. Wide Operational Range Thermal Sensor

    Science.gov (United States)

    Goebel, John H. (Inventor); McMurray, Robert E., Jr. (Inventor)

    2005-01-01

    Bolometer system and method for detecting, at BLIP levels, presence of radiation over a broad range of wavelengths in an infrared spectrum and in a temperature range from 20 K to as high as room temperature. The radiation is received by a Si crystal having a region that is doped with one or more of In, Ga, S, Se, Te, B, Al, P, As and Sb in a concentration ratio in a range such as 5 x 10(exp -11) to 5 x 10(exp -6). Change in electrical resistance delta R due to receipt of the radiation is measured through a change in voltage difference or current within the crystal, and the quantity delta R is converted to an estimate of the amount of radiation received. Optionally, incident radiation having an energy high enough to promote photoconductivity is removed before detection.

  6. GEA CRDA Range Data Analysis

    Science.gov (United States)

    1999-07-28

    E1, July-August 1998 18 3.3. Example 3: SatMex, Solidaridad 2, May-June 1998 27 3.4. Example 4: PanAmSat, Galaxy IV, May-June 1998 33 3.5...17 Millstone measurements residuals for Telstar 401 on Days 181-263. 26 3-18 Millstone measurement residuals for Solidaridad 1 on Days 141-153...with 29 SatMex range data. 3-19 Hermosillo B-- Solidaridad 1 range residuals through Days 135-144 with bias 30 removed. 3-20 Iztapalapa D

  7. Radio pill antenna range test

    Science.gov (United States)

    Cummins, W. F.; Kane, R. J.

    1992-05-01

    In order to investigate the potential of a proposed 'radio pill' beacon transmitter, a range test experiment was devised and carried out in the VHF frequency range. Calculations and previous work indicated that optimum sensitivity and, thus, distance would be obtained in this frequency range provided body radio-frequency (RF) absorption was not too great. A ferrite-core loop antenna is compatible with a pill geometry and has better radiation efficiency than an air core loop. The ferrite core may be a hollow cylinder with the electronics and batteries placed inside. However, this range test was only concerned with experimentally developing test range data on the ferrite core antenna itself. A one turn strap loop was placed around a 9.5 mm diameter by 18.3 mm long stack of ferrite cores. This was coupled to a 50 Omega transmission line by 76 mm of twisted pair line and a capacitive matching section. This assembly was excited by a signal generator at output levels of -10 to +10 dBm. Signals were received on a VHF receiver and tape recorder coupled to a 14 element, circularly polarized Yagi antenna at a height of 2.5 m. Field strength measurements taken at ranges of 440, 1100, and 1714 m. Maximum field strengths referenced to 0 dBm transmitter level were -107 to -110 dB at 440 m, -124 to -127 dBm at 1100 m, and -116 to -119 dBm at 1714 m when the antenna cylinder was horizontal. Field strengths with a vertical antenna were about 6 dB below these values. The latter transmit site was elevated and had a clear line-of-site path to the receiving site. The performance of this test antenna was better than that expected from method-of-moment field calculations. When this performance data is scaled to a narrow bandwidth receiving system, ground level receiving ranges of a few to 10 km can be expected. Clear line-of-sight ranges where either or both the transmitter and receiver are elevated could vary from several km to 100 km.

  8. Method and apparatus for coherent burst ranging

    Science.gov (United States)

    Wachter, Eric A.; Fisher, Walter G.

    1998-01-01

    A high resolution ranging method is described utilizing a novel modulated waveform, hereafter referred to as coherent burst modulation. In the coherent burst method, high frequency modulation of an acoustic or electromagnetic transmitter, such as a laser, is performed at a modulation frequency. This modulation frequency is transmitted quasi-continuously in the form of interrupted bursts of radiation. Energy from the transmitter is directed onto a target, interacts with the target, and the returning energy is collected. The encoded burst pattern contained in the collected return signal is detected coherently by a receiver that is tuned so as to be principally sensitive to the modulation frequency. The receiver signal is processed to determine target range using both time-of-flight of the burst envelope and phase shift of the high frequency modulation. This approach effectively decouples the maximum unambiguous range and range resolution relationship of earlier methods, thereby allowing high precision ranging to be conducted at arbitrarily long distances using at least one burst of encoded energy. The use of a receiver tuned to the high frequency modulation contained within the coherent burst vastly improves both sensitivity in the detection of the target return signal and rejection of background interferences, such as ambient acoustic or electromagnetic noise. Simultaneous transmission at several energies (or wavelengths) is possible by encoding each energy with a separate modulation frequency or pattern; electronic demodulation at the receiver allows the return pattern for each energy to be monitored independently. Radial velocity of a target can also be determined by monitoring change in phase shift of the return signal as a function of time.

  9. Climate driven range divergence among host species affects range-wide patterns of parasitism

    Directory of Open Access Journals (Sweden)

    Richard E. Feldman

    2017-01-01

    Full Text Available Species interactions like parasitism influence the outcome of climate-driven shifts in species ranges. For some host species, parasitism can only occur in that part of its range that overlaps with a second host species. Thus, predicting future parasitism may depend on how the ranges of the two hosts change in relation to each other. In this study, we tested whether the climate driven species range shift of Odocoileus virginianus (white-tailed deer accounts for predicted changes in parasitism of two other species from the family Cervidae, Alces alces (moose and Rangifer tarandus (caribou, in North America. We used MaxEnt models to predict the recent (2000 and future (2050 ranges (probabilities of occurrence of the cervids and a parasite Parelaphostrongylus tenuis (brainworm taking into account range shifts of the parasite’s intermediate gastropod hosts. Our models predicted that range overlap between A. alces/R. tarandus and P. tenuis will decrease between 2000 and 2050, an outcome that reflects decreased overlap between A. alces/R. tarandus and O. virginianus and not the parasites, themselves. Geographically, our models predicted increasing potential occurrence of P. tenuis where A. alces/R. tarandus are likely to decline, but minimal spatial overlap where A. alces/R. tarandus are likely to increase. Thus, parasitism may exacerbate climate-mediated southern contraction of A. alces and R. tarandus ranges but will have limited influence on northward range expansion. Our results suggest that the spatial dynamics of one host species may be the driving force behind future rates of parasitism for another host species.

  10. Improved Range Searching Lower Bounds

    DEFF Research Database (Denmark)

    Larsen, Kasper Green; Nguyen, Huy L.

    2012-01-01

    by constructing a hard input set and query set, and then invoking Chazelle and Rosenberg's [CGTA'96] general theorem on the complexity of navigation in the pointer machine. For the group model, we show that input sets and query sets that are hard for range reporting in the pointer machine (i.e. by Chazelle...

  11. Anatomy of a Mountain Range.

    Science.gov (United States)

    Chew, Berkeley

    1993-01-01

    Provides written tour of Colorado Rockies along San Juan Skyway in which the geological features and formation of the mountain range is explored. Discusses evidence of geologic forces and products such as plate tectonic movement and the Ancestral Rockies; subduction and the Laramide Orogeny; volcanism and calderas; erosion, faulting, land…

  12. Mobile Lunar Laser Ranging Station

    Science.gov (United States)

    Intellect, 1977

    1977-01-01

    Harlan Smith, chairman of the University of Texas's Astronomy Department, discusses a mobile lunar laser ranging station which could help determine the exact rates of movement between continents and help geophysicists understand earthquakes. He also discusses its application for studying fundamental concepts of cosmology and physics. (Editor/RK)

  13. Range Compressed Holographic Aperture Ladar

    Science.gov (United States)

    2017-06-01

    step 1. This image can be obtained through any digital holography processing technique and contains no range information. Since the penny has a... digital holography, laser, active imaging , remote sensing, laser imaging 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT: SAR 8...30 15. Digital Hologram Image

  14. Mandibular movement range in children.

    Science.gov (United States)

    Machado, Barbara Cristina Zanandréa; Medeiros, Ana Paula Magalhães; Felício, Cláudia Maria de

    2009-01-01

    identification of the mandibular movement range is an important procedure in the evaluation of the stomatognathic system. However, there are few studies in children that focus on normal parameters or abnormalities. to determine the average range of mandibular movements in Brazilian children aged 6 to 12 years; to verify the difference between genders, in each age group, and between the different age groups: 6-8 years; 8.1-10 years; and 10.1-12 years. participants of the study were 240 healthy children selected among regular students from local schools of São Paulo State. The maximum mandibular opening, lateral excursion and protrusive movements, and deviation of the medium line, if present, were measured using a digital caliper. Student T test, Analysis of variance and Tukey test were considered significant for p mandibular opening; 7.71mm for lateral excursion to the right; 7.92mm for lateral excursion to the left; 7.45mm for protrusive movements. No statistical difference was observed between genders. There was a gradual increase in the range of mandibular movements, with significant differences mainly between the ages of 6-8 years and 10.1-12 years. during childhood the range of mandibular movements increases. Age should be considered in this analysis for a greater precision in the diagnosis.

  15. Floor interaction

    DEFF Research Database (Denmark)

    Petersen, Marianne Graves; Krogh, Peter; Ludvigsen, Martin

    2005-01-01

    Within architecture, there is a long tradition of careful design of floors. The design has been concerned with both decorating floors and designing floors to carry information. Ubiquitous computing technology offers new opportunities for designing interactive floors. This paper presents three...... different interactive floor concepts. Through an urban perspective it draws upon the experiences of floors in architecture, and provides a set of design issues for designing interactive floors....

  16. Interactive Timetabling

    OpenAIRE

    Muller, Tomas; Bartak, Roman

    2001-01-01

    Timetabling is a typical application of constraint programming whose task is to allocate activities to slots in available resources respecting various constraints like precedence and capacity. In this paper we present a basic concept, a constraint model, and the solving algorithms for interactive timetabling. Interactive timetabling combines automated timetabling (the machine allocates the activities) with user interaction (the user can interfere with the process of timetabling). Because the ...

  17. Human Work Interaction Design

    DEFF Research Database (Denmark)

    . The papers reflect many different areas and address many complex and diverse work domains, ranging from medical user interfaces, work and speech interactions at elderly care facilities, greenhouse climate control, navigating through large oil industry engineering models, crisis management, library usability...

  18. Playful Interaction

    DEFF Research Database (Denmark)

    2003-01-01

    The video Playful Interaction describes a future architectural office, and envisions ideas and concepts for playful interactions between people, materials and appliances in a pervasive and augmented working environment. The video both describes existing developments, technologies and designs...... as well as ideas not yet implemented such as playful modes of interaction with an augmented ball. Playful Interaction has been used as a hybrid of a vision video and a video prototype (1). Externally the video has been used to visualising our new ideas, and internally the video has also worked to inspire...

  19. A ∼32–70 K FORMATION TEMPERATURE RANGE FOR THE ICE GRAINS AGGLOMERATED BY COMET 67 P/CHURYUMOV–GERASIMENKO

    Energy Technology Data Exchange (ETDEWEB)

    Lectez, S.; Simon, J.-M.; Salazar, J. M. [Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303, CNRS-Université de Bourgogne Franche Comté, Dijon (France); Mousis, O. [Aix Marseille Université, CNRS, Laboratoire d’Astrophysique de Marseille (LAM), UMR 7326, F-13388 Marseille (France); Picaud, S. [Institut UTINAM, UMR 6213, CNRS-Université de Bourgogne Franche Comté, Besançon (France); Altwegg, K.; Rubin, M., E-mail: jmsimon@u-bourgogne.fr [Physikalisches Institut, University of Bern, Sidlerstrasse 5, CH-3012 Bern (Switzerland)

    2015-05-20

    Grand Canonical Monte Carlo simulations are used to reproduce the N{sub 2}/CO ratio ranging between 1.7 × 10{sup −3} and 1.6 × 10{sup −2} observed in situ in the Jupiter-family comet 67 P/Churyumov–Gerasimenko (67 P) by the ROSINA mass spectrometer on board the Rosetta spacecraft. By assuming that this body has been agglomerated from clathrates in the protosolar nebula (PSN), simulations are developed using elaborated interatomic potentials for investigating the temperature dependence of the trapping within a multiple-guest clathrate formed from a gas mixture of CO and N{sub 2} in proportions corresponding to those expected for the PSN. By assuming that 67 P agglomerated from clathrates, our calculations suggest the cometary grains must have been formed at temperatures ranging between ∼31.8 and 69.9 K in the PSN to match the N{sub 2}/CO ratio measured by the ROSINA mass spectrometer. The presence of clathrates in Jupiter-family comets could then explain the potential N{sub 2} depletion (factor of up to ∼87 compared to the protosolar value) measured in 67 P.

  20. Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data

    Directory of Open Access Journals (Sweden)

    Dirk König

    2016-08-01

    Full Text Available Semiconductor nanocrystals (NCs experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size dNC. I deduce geometrical number series as analytical tools to obtain the number of NC atoms NNC(dNC[i], bonds between NC atoms Nbnd(dNC[i] and interface bonds NIF(dNC[i] for seven high symmetry zinc-blende (zb NCs with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.

  1. Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data

    Energy Technology Data Exchange (ETDEWEB)

    König, Dirk, E-mail: dirk.koenig@unsw.edu.au [Integrated Materials Design Centre (IMDC) and School of Photovoltaic and Renewable Energy Engineering (SPREE), University of New South Wales, Sydney (Australia)

    2016-08-15

    Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size d{sub NC}. I deduce geometrical number series as analytical tools to obtain the number of NC atoms N{sub NC}(d{sub NC}[i]), bonds between NC atoms N{sub bnd}(d{sub NC}[i]) and interface bonds N{sub IF}(d{sub NC}[i]) for seven high symmetry zinc-blende (zb) NCs with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.

  2. Short-range communication system

    Science.gov (United States)

    Alhorn, Dean C. (Inventor); Howard, David E. (Inventor); Smith, Dennis A. (Inventor)

    2012-01-01

    A short-range communication system includes an antenna, a transmitter, and a receiver. The antenna is an electrical conductor formed as a planar coil with rings thereof being uniformly spaced. The transmitter is spaced apart from the plane of the coil by a gap. An amplitude-modulated and asynchronous signal indicative of a data stream of known peak amplitude is transmitted into the gap. The receiver detects the coil's resonance and decodes same to recover the data stream.

  3. Countering short range ballistic missiles

    OpenAIRE

    Conner, George W.; Ehiers, Mark A.; Marshall, Kneale T.

    1993-01-01

    Approved for public release; distribution is unlimited. Concepts commonly found in ASW search are used to model the flow and detection of mobile launchers for short range ballistic missiles. Emphasis is on detection and destruction of the launcher before launch. The benefit of pre-hostility intelligence and pre-missile-launch prosecution, the backbone of successful ASW, is revealed through the analysis of a circulation model which reflects the standard operations of a third world mobile mi...

  4. Interactive benchmarking

    DEFF Research Database (Denmark)

    Lawson, Lartey; Nielsen, Kurt

    2005-01-01

    We discuss individual learning by interactive benchmarking using stochastic frontier models. The interactions allow the user to tailor the performance evaluation to preferences and explore alternative improvement strategies by selecting and searching the different frontiers using directional...... in the suggested benchmarking tool. The study investigates how different characteristics on dairy farms influences the technical efficiency....

  5. System Estimation of Panel Data Models under Long-Range Dependence

    DEFF Research Database (Denmark)

    Ergemen, Yunus Emre

    A general dynamic panel data model is considered that incorporates individual and interactive fixed effects allowing for contemporaneous correlation in model innovations. The model accommodates general stationary or nonstationary long-range dependence through interactive fixed effects and innovat...

  6. Kinesthetic Interaction

    DEFF Research Database (Denmark)

    Fogtmann, Maiken Hillerup; Fritsch, Jonas; Kortbek, Karen Johanne

    2008-01-01

    Within the Human-Computer Interaction community there is a growing interest in designing for the whole body in interaction design. The attempts aimed at addressing the body have very different outcomes spanning from theoretical arguments for understanding the body in the design process, to more...... practical examples of designing for bodily potential. This paper presents Kinesthetic Interaction as a unifying concept for describing the body in motion as a foundation for designing interactive systems. Based on the theoretical foundation for Kinesthetic Interaction, a conceptual framework is introduced...... to reveal bodily potential in relation to three design themes – kinesthetic development, kinesthetic means and kinesthetic disorder; and seven design parameters – engagement, sociality, movability, explicit motivation, implicit motivation, expressive meaning and kinesthetic empathy. The framework is a tool...

  7. Aesthetic Interaction

    DEFF Research Database (Denmark)

    Ludvigsen, Martin; Petersen, M.G.; Iversen, O.

    2004-01-01

    There is a growing interest in considering aesthetic aspects in the design of interactive systems. A set of approaches are emerging each representing different applications of the terminology as well as different inherent assumptions on the role of the user, designer and interaction ideals....... In this paper, we use the concept of Pragmatist Aesthetics to provide a framework for distinguishing between different approaches to aesthetics. Moreover, we use our own design cases to illustrate how pragmatist aesthetics is a promising path to follow in the context of designing interactive systems......, as it promotes aesthetics of use, rather than aesthetics of appearance. We coin this approach in the perspective of aesthetic interaction. Finally we make the point that aesthetics is not re-defining everything known about interactive systems. We provide a framework placing this perspective among other...

  8. Medium Range Forecasts Representation (and Long Range Forecasts?)

    Science.gov (United States)

    Vincendon, J.-C.

    2009-09-01

    The progress of the numerical forecasts urges us to interest us in more and more distant ranges. We thus supply more and more forecasts with term of some days. Nevertheless, precautions of use are necessary to give the most reliable and the most relevant possible information. Available in a TV bulletin or on quite other support (Internet, mobile phone), the interpretation and the representation of a medium range forecast (5 - 15 days) must be different from those of a short range forecast. Indeed, the "foresee-ability” of a meteorological phenomenon decreases gradually in the course of the ranges, it decreases all the more quickly that the phenomenon is of small scale. So, at the end of some days, the probability character of a forecast becomes very widely dominating. That is why in Meteo-France the forecasts of D+4 to D+7 are accompanied with a confidence index since around ten years. It is a figure between 1 and 5: the more we approach 5, the more the confidence in the supplied forecast is good. In the practice, an indication is supplied for period D+4 / D+5, the other one for period D+6 / D+7, every day being able to benefit from a different forecast, that is be represented in a independent way. We thus supply a global tendency over 24 hours with less and less precise symbols as the range goes away. Concrete examples will be presented. From now on two years, we also publish forecasts to D+8 / J+9, accompanied with a sign of confidence (" good reliability " or " to confirm "). These two days are grouped together on a single map because for us, the described tendency to this term is relevant on a duration about 48 hours with a spatial scale slightly superior to the synoptic scale. So, we avoid producing more than two zones of types of weather over France and we content with giving an evolution for the temperatures (still, in increase or in decline). Newspapers began to publish this information, it should soon be the case of televisions. It is particularly

  9. Human Work Interaction Design

    DEFF Research Database (Denmark)

    . The papers reflect many different areas and address many complex and diverse work domains, ranging from medical user interfaces, work and speech interactions at elderly care facilities, greenhouse climate control, navigating through large oil industry engineering models, crisis management, library usability......This book constitutes the thoroughly refereed post-conference proceedings of the Third IFIP WG 13.6 Working Conference on Human Work Interaction Design, HWID 2012, held in Copenhagen, Denmark, in December 2012. The 16 revised papers presented were carefully selected for inclusion in this volume......, and mobile probing. They have been organized in the following topical sections: work analysis: dimensions and methods; interactions, models and approaches; and evaluations, interactions and applications....

  10. Human Work Interaction Design

    DEFF Research Database (Denmark)

    This book constitutes the thoroughly refereed post-conference proceedings of the Third IFIP WG 13.6 Working Conference on Human Work Interaction Design, HWID 2012, held in Copenhagen, Denmark, in December 2012. The 16 revised papers presented were carefully selected for inclusion in this volume. ......, and mobile probing. They have been organized in the following topical sections: work analysis: dimensions and methods; interactions, models and approaches; and evaluations, interactions and applications........ The papers reflect many different areas and address many complex and diverse work domains, ranging from medical user interfaces, work and speech interactions at elderly care facilities, greenhouse climate control, navigating through large oil industry engineering models, crisis management, library usability...

  11. Human Work Interaction Design

    DEFF Research Database (Denmark)

    Lopes, Arminda; Ørngreen, Rikke

    This book constitutes the thoroughly refereed post-conference proceedings of the Third IFIP WG 13.6 Working Conference on Human Work Interaction Design, HWID 2012, held in Copenhagen, Denmark, in December 2012. The 16 revised papers presented were carefully selected for inclusion in this volume....... The papers reflect many different areas and address many complex and diverse work domains, ranging from medical user interfaces, work and speech interactions at elderly care facilities, greenhouse climate control, navigating through large oil industry engineering models, crisis management, library usability......, and mobile probing. They have been organized in the following topical sections: work analysis: dimensions and methods; interactions, models and approaches; and evaluations, interactions and applications....

  12. An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I).

    Science.gov (United States)

    Alkorta, Ibon; Thacker, Joseph C R; Popelier, Paul L A

    2017-11-10

    The quantum chemical topology method has been used to analyze the energetic profiles in the X-  + CH3 X → XCH3  + X- SN 2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum atoms (IQA) method has been used to evaluate the intra-atomic and interatomic energy variations along the reaction path. The different energetic terms have been examined by the relative energy gradient method and the ANANKE program, which enables automatic and unbiased IQA analysis. Four of the six most important IQA energy contributions were needed to reproduce the reaction barrier common to all reactions. The four reactions considered share many common characteristics but when X = F a number of particularities occur. © 2017 Wiley Periodicals, Inc. © 2017 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  13. Interference of lee waves over mountain ranges

    Directory of Open Access Journals (Sweden)

    N. I. Makarenko

    2011-01-01

    Full Text Available Internal waves in the atmosphere and ocean are generated frequently from the interaction of mean flow with bottom obstacles such as mountains and submarine ridges. Analysis of these environmental phenomena involves theoretical models of non-homogeneous fluid affected by the gravity. In this paper, a semi-analytical model of stratified flow over the mountain range is considered under the assumption of small amplitude of the topography. Attention is focused on stationary wave patterns forced above the rough terrain. Adapted to account for such terrain, model equations involves exact topographic condition settled on the uneven ground surface. Wave solutions corresponding to sinusoidal topography with a finite number of peaks are calculated and examined.

  14. Public Safety Transmitter Towers, Civil Service emergency siren locations within Sedgwick County. Cover is maintained interactively by GIS staff. Primary attributes include siren ID, class, range, model, description, ownership, control, address, city, and GPS verification status. Publi, Published in 2008, 1:1200 (1in=100ft) scale, Sedgwick County Government.

    Data.gov (United States)

    NSGIC Local Govt | GIS Inventory — Public Safety Transmitter Towers dataset current as of 2008. Civil Service emergency siren locations within Sedgwick County. Cover is maintained interactively by GIS...

  15. PLSS Townships and Sections, Public Land Survey square-mile section boundaries within Sedgwick County. Layer was developed interactively by GIS staff. Primary attribues include section, township, and range identifiers, and x-y coordinates, and Public Safety (ortho) map numbers., Published in 2008, 1:1200 (1in=100ft) scale, Sedgwick County Government.

    Data.gov (United States)

    NSGIC Local Govt | GIS Inventory — PLSS Townships and Sections dataset current as of 2008. Public Land Survey square-mile section boundaries within Sedgwick County. Layer was developed interactively...

  16. Cities, Towns and Villages, Public Land Survey township boundaries within Sedgwick County. Layer was developed interactively by GIS staff. Primary attribues include township, and range identifiers, and x-y coordinates., Published in 2008, 1:1200 (1in=100ft) scale, Sedgwick County Government.

    Data.gov (United States)

    NSGIC Local Govt | GIS Inventory — Cities, Towns and Villages dataset current as of 2008. Public Land Survey township boundaries within Sedgwick County. Layer was developed interactively by GIS staff....

  17. Truthful approximations to range voting

    DEFF Research Database (Denmark)

    Filos-Ratsika, Aris; Miltersen, Peter Bro

    We consider the fundamental mechanism design problem of approximate social welfare maximization under general cardinal preferences on a finite number of alternatives and without money. The well-known range voting scheme can be thought of as a non-truthful mechanism for exact social welfare......-unilateral has an approximation ratio between 0.610 and 0.611, the best ordinal mechanism has an approximation ratio between 0.616 and 0.641, while the best mixed-unilateral mechanism has an approximation ratio bigger than 0.660. In particular, the best mixed-unilateral non-ordinal (i.e., cardinal) mechanism...

  18. Nonlinear dynamic range compression deconvolution

    Science.gov (United States)

    Haji-Saeed, Bahareh; Sengupta, Sandip K.; Goodhue, William; Khoury, Jed; Woods, Charles L.; Kierstead, John

    2006-07-01

    We introduce a dynamic range image compression technique for nonlinear deconvolution; the impulse response of the distortion function and the noisy distorted image are jointly transformed to pump a clean reference beam in a two-beam coupling arrangement. The Fourier transform of the pumped reference beam contains the deconvolved image and its conjugate. In contrast to standard deconvolution approaches, for which noise can be a limiting factor in the performance, this approach allows the retrieval of distorted signals embedded in a very high-noise environment.

  19. Programming Interactivity

    CERN Document Server

    Noble, Joshua

    2012-01-01

    Ready to create rich interactive experiences with your artwork, designs, or prototypes? This is the ideal place to start. With this hands-on guide, you'll explore several themes in interactive art and design-including 3D graphics, sound, physical interaction, computer vision, and geolocation-and learn the basic programming and electronics concepts you need to implement them. No previous experience is necessary. You'll get a complete introduction to three free tools created specifically for artists and designers: the Processing programming language, the Arduino microcontroller, and the openFr

  20. Live Fire Range Environmental Assessment

    Energy Technology Data Exchange (ETDEWEB)

    None

    1993-08-01

    The Central Training Academy (CTA) is a DOE Headquarters Organization located in Albuquerque, New Mexico, with the mission to effectively and efficiently educate and train personnel involved in the protection of vital national security interests of DOE. The CTA Live Fire Range (LFR), where most of the firearms and tactical training occurs, is a complex separate from the main campus. The purpose of the proposed action is to expand the LFR to allow more options of implementing required training. The Department of Energy has prepared this Environmental Assessment (EA) for the proposed construction and operation of an expanded Live Fire Range Facility at the Central Training Academy in Albuquerque, New Mexico. Based on the analysis in the EA, DOE has determined that the proposed action is not a major Federal action significantly affecting the quality of the human environment, within the meaning of the National Environmental Policy Act (NEPA) of 1969. Therefore, the preparation of an environmental impact statement is not required and DOE is issuing this Finding of No Significant Impact (FONSI).

  1. Range image segmentation for tree detection in forest scans

    Directory of Open Access Journals (Sweden)

    A. Bienert

    2013-10-01

    Full Text Available To make a tree-wise analysis inside a forest stand, the trees have to be identified. An interactive segmentation is often labourintensive and time-consuming. Therefore, an automatic detection process will aspired using a range image. This paper presents a method for the segmentation of range images extracted from terrestrial laser scanner point clouds of forest stands. After range image generation the segmentation is carried out with a connectivity analysis using the differences of the range values as homogeneity criterion. Subsequently, the tree detection is performed interactively by analysing one horizontal image line. When passing objects with a specific width, the object indicates a potential tree. By using the edge points of a segmented pixel group the tree position and diameter is calculated. Results from one test site are presented to show the performance of the method.

  2. Hypervideos and interactive multimedia presentations

    NARCIS (Netherlands)

    B. Meixner (Britta)

    2017-01-01

    textabstractHypervideos and interactive multimedia presentations allow the creation of fully interactive and enriched video. It is possible to organize video scenes in a nonlinear way. Additional information can be added to the video ranging from short descriptions to images and more videos.

  3. Interaction graphs

    DEFF Research Database (Denmark)

    Seiller, Thomas

    2016-01-01

    Interaction graphs were introduced as a general, uniform, construction of dynamic models of linear logic, encompassing all Geometry of Interaction (GoI) constructions introduced so far. This series of work was inspired from Girard's hyperfinite GoI, and develops a quantitative approach that should...... be understood as a dynamic version of weighted relational models. Until now, the interaction graphs framework has been shown to deal with exponentials for the constrained system ELL (Elementary Linear Logic) while keeping its quantitative aspect. Adapting older constructions by Girard, one can clearly define...... "full" exponentials, but at the cost of these quantitative features. We show here that allowing interpretations of proofs to use continuous (yet finite in a measure-theoretic sense) sets of states, as opposed to earlier Interaction Graphs constructions were these sets of states were discrete (and finite...

  4. Embarrassing Interactions

    DEFF Research Database (Denmark)

    Deterding, Sebastian; Lucero, Andrés; Holopainen, Jussi

    2015-01-01

    Wherever the rapid evolution of interactive technologies disrupts standing situational norms, creates new, often unclear situational audiences, or crosses cultural boundaries, embarrassment is likely. This makes embarrassment a fundamental adoption and engagement hurdle, but also a creative desig...... space for human-computer interaction. However, research on embarrassment in HCI has remained scattered and unsystematic so far. This workshop therefore convenes researchers and practitioners to assemble and advance the current state of research on embarrassing interactions.......Wherever the rapid evolution of interactive technologies disrupts standing situational norms, creates new, often unclear situational audiences, or crosses cultural boundaries, embarrassment is likely. This makes embarrassment a fundamental adoption and engagement hurdle, but also a creative design...

  5. Interaction Widget

    DEFF Research Database (Denmark)

    Ingstrup, Mads

    2003-01-01

    This pattern describes the idea of making a user interface of discrete, reusable entities---here called interaction widgets. The idea behind widgets is described using two perspectives, that of the user and that of the developer. It is the forces from these two perspectives that are balanced...... in the pattern. The intended audience of the pattern is developers and researchers within the field of human computer interaction....

  6. Human Work Interaction Design

    DEFF Research Database (Denmark)

    This book constitutes the thoroughly refereed post-conference proceedings of the Third IFIP WG 13.6 Working Conference on Human Work Interaction Design, HWID 2012, held in Copenhagen, Denmark, in December 2012. The 16 revised papers presented were carefully selected for inclusion in this volume....... The papers reflect many different areas and address many complex and diverse work domains, ranging from medical user interfaces, work and speech interactions at elderly care facilities, greenhouse climate control, navigating through large oil industry engineering models, crisis management, library usability...

  7. Dynamic range majority data structures

    DEFF Research Database (Denmark)

    Elmasry, Amr Ahmed Abd Elmoneim; He, Meng; Munro, J. Ian

    2011-01-01

    data structure for answering range α-majority queries on a dynamic set of points, where α ε (0,1). Our data structure uses O(n) space, supports queries in O((lg n)/α) time, and updates in O((lg n)/α) amortized time. If the coordinates of the points are integers, then the query time can be improved to O......((lg n/(α lglg n)). For constant values of α, this improved query time matches an existing lower bound, for any data structure with polylogarithmic update time. We also generalize our data structure to handle sets of points in d-dimensions, for d ≥ 2, as well as dynamic arrays, in which each entry...

  8. Effects of three-body interactions in the parametric and modulational instabilities of Bose–Einstein condensates

    Energy Technology Data Exchange (ETDEWEB)

    Wamba, Etienne, E-mail: wambaetienne@yahoo.fr [Laboratory of Mechanics, Department of Physics, Faculty of Science, University of Yaounde I, P.O. Box 812, Yaounde (Cameroon); Mohamadou, Alidou, E-mail: mohdoufr@yahoo.fr [Condensed Matter Laboratory, Department of Physics, Faculty of Science, University of Douala, P.O. Box 24157, Douala (Cameroon); The Abdus Salam International Center for Theoretical Physics, P.O. Box 586, Strada Costiera, 11, I-34014 Trieste (Italy); Ekogo, Thierry B. [Departement de Physique, Université des Sciences et Techniques de Masuku, B.P. 943, Franceville (Gabon); Atangana, Jacque [High Teachers Training College of Yaounde, P.O. Box 47, Yaounde (Cameroon); Kofane, Timoleon C. [Laboratory of Mechanics, Department of Physics, Faculty of Science, University of Yaounde I, P.O. Box 812, Yaounde (Cameroon); The Abdus Salam International Center for Theoretical Physics, P.O. Box 586, Strada Costiera, 11, I-34014 Trieste (Italy)

    2011-11-21

    The parametric modulational instability for a discrete nonlinear Schrödinger equation with a cubic–quintic nonlinearity is analyzed. This model describes the dynamics of BECs, with both two- and three-body interatomic interactions trapped in an optical lattice. We identify and discuss the salient features of the three-body interaction in the parametric modulational instability. It is shown that the three-body interaction term can both, shift as well as narrow the window of parametric instability, and also change the behavior of a modulationally stable and parametrically unstable BEC with attractive two-body interaction. We explore this instability through the multiple-scale analysis and identify it numerically. The effect of the three body losses have also been investigated. -- Highlights: ► The parametric MI for the 1D GPE with a cubic–quintic nonlinearity is analyzed. ► The two- and three-body recombination and time-dependent scattering length is considered. ► We generate bright matter waves soliton through MI.

  9. Investigation of matter-antimatter interaction for possible propulsion applications

    Science.gov (United States)

    Morgan, D. L., Jr.

    1974-01-01

    Matter-antimatter annihilation is discussed as a means of rocket propulsion. The feasibility of different means of antimatter storage is shown to depend on how annihilation rates are affected by various circumstances. The annihilation processes are described, with emphasis on important features of atom-antiatom interatomic potential energies. A model is developed that allows approximate calculation of upper and lower bounds to the interatomic potential energy for any atom-antiatom pair. Formulae for the upper and lower bounds for atom-antiatom annihilation cross-sections are obtained and applied to the annihilation rates for each means of antimatter storage under consideration. Recommendations for further studies are presented.

  10. Prediction of glass-forming ability and characterization of atomic structure of the Co-Ni-Zr metallic glasses by a proposed long range empirical potential

    Science.gov (United States)

    Ye, Dai; Jiahao, Li; Baixin, Liu

    2012-02-01

    An interatomic potential is constructed for the Co-Ni-Zr ternary metal system under long range empirical formalism and applied to conduct molecular dynamics simulations and Voronoi tessellations. Using solid solution models with varying solute concentrations, the simulations reveal that the physical origin of metallic glass formation is the crystalline lattice collapsing while solute concentration exceeding the critical solid solubility and determine a series of critical values. In the composition triangle, the determined critical solid solubilities define a quadrilateral region, in which the formation of Co-Ni-Zr ternary metallic glasses is favored and could therefore be considered as the quantitative glass-forming ability of the system. Voronoi tessellations indicate that the atomic structure of the Co-Ni-Zr ternary metallic glasses is obviously affected by the concentration of the component metals and that the differences of the atomic radii play the key role in influencing the atomic structure of the metallic glasses, e.g., for the Co50 - x/2Ni50 - x/2Zrx (15 popular polyhedrons, and they are almost Co- or Ni-centered. With increasing Zr concentration, the average coordination numbers of Co, Ni, or Zr decrease. When the Zr concentration is greater than 50 at. %, the fractions of {0, 0, 12, 0} icosahedrons and {0, 1, 12, 0} icosidihedrons decrease and the fraction of {0, 2, 8, 1} octadecahedrons remarkably increases. It turns out that the predicted glass-forming ability is well supported by the experimental observations so far reported in the literature.

  11. Long-range depletion forces induced by associating small molecules

    NARCIS (Netherlands)

    Knoben, W.; Besseling, N.A.M.; Cohen Stuart, M.A.

    2006-01-01

    This is the first report of experimental observations of depletion interactions in solutions of a (hydrogen-bonded) reversible supramolecular polymer. Depletion forces were measured directly by colloidal probe atomic force microscopy. The range of the depletion force is consistent with existing

  12. IM-UFF: Extending the universal force field for interactive molecular modeling.

    Science.gov (United States)

    Jaillet, Léonard; Artemova, Svetlana; Redon, Stephane

    2017-10-01

    The universal force field (UFF) is a broadly applicable classical force field that contains parameters for almost every atom type of the periodic table. This force field is non-reactive, i.e. the topology of the system under study is considered as fixed and no creation or breaking of covalent bonds is possible. This paper introduces interactive modeling-UFF (IM-UFF), an extension of UFF that combines the possibility to significantly modify molecular structures (as with reactive force fields) with a broad diversity of supported systems thanks to the universality of UFF. Such an extension lets the user easily build and edit molecular systems interactively while being guided by physics based inter-atomic forces. This approach introduces weighted atom types and weighted bonds, used to update topologies and atom parameterizations at every time step of a simulation. IM-UFF has been evaluated on a large set of benchmarks and is proposed as a self-contained implementation integrated in a new module for the SAMSON software platform for computational nanoscience available at http://www.samson-connect.net. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Interactive governance

    DEFF Research Database (Denmark)

    Sørensen, Eva; Torfing, Jacob; Peters, B. Guy

    Governance has become one of the most commonly used concepts in contemporary political science. It is, however, often used to mean a variety of different things. This book helps to clarify this conceptual muddle by concentrating on one variety of governance-interactive governance. The authors argue...... that although the state may remain important for many aspects of governing, interactions between state and society represent an important, and perhaps increasingly important, dimension of governance. These interactions may be with social actors such as networks, with market actors or with other governments......, but all these forms represent means of governing involving mixtures of state action with the actions of other entities.This book explores thoroughly this meaning of governance, and links it to broader questions of governance. In the process of explicating this dimension of governance the authors also...

  14. Programming Interactivity

    CERN Document Server

    Noble, Joshua

    2009-01-01

    Make cool stuff. If you're a designer or artist without a lot of programming experience, this book will teach you to work with 2D and 3D graphics, sound, physical interaction, and electronic circuitry to create all sorts of interesting and compelling experiences -- online and off. Programming Interactivity explains programming and electrical engineering basics, and introduces three freely available tools created specifically for artists and designers: Processing, a Java-based programming language and environment for building projects on the desktop, Web, or mobile phonesArduino, a system t

  15. Expansion of interatomic distances in platinum catalyst nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Du, K. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)] [Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Ernst, F., E-mail: frank.ernst@case.edu [Department of Materials Science and Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Pelsozy, M.C. [Department of Chemical Engineering, Case Western Reserve University, Cleveland, OH 44106 (United States); Barthel, J.; Tillmann, K. [Ernst Ruska-Centrum fuer Mikroskopie und Spektroskopie mit Elektronen (ER-C) and Institut fuer Festkoerperforschung, Forschungszentrum Juelich GmbH, Juelich (Germany)

    2010-02-15

    We study the atomistic structure of Pt catalyst nanoparticles using HRTEM (high-resolution transmission electron microscopy). The particles exhibit a faceted, cubo-octahedral shape, extended planar defects, and mono-atomic surface steps. HRTEM imaging with negative spherical aberration yielded atomic-resolution images with a minimum of artifacts. Combining digital image processing, quantitative image analysis, and HRTEM image simulations to determine local variations of the spacing between neighboring Pt atom columns, we have found an expansion of the lattice parameter in the particle core and even larger, locally varying expansion of Pt-Pt next-neighbor distances at the particle surface. The latter likely originates from an amorphous oxide on the nanoparticle surface and/or dissolution of oxygen on subsurface sites. These structural features may significantly impact the catalytic activity of Pt nanoparticles.

  16. Negative expansions of interatomic distances in metallic melts

    Science.gov (United States)

    Lou, Hongbo; Wang, Xiaodong; Cao, Qingping; Zhang, Dongxian; Zhang, Jing; Hu, Tiandou; Mao, Ho-kwang; Jiang, Jian-Zhong

    2013-01-01

    When a material is heated, generally, it dilates. Here, we find a general trend that the average distance between a center atom and atoms in the first nearest-neighbor shell contracts for several metallic melts upon heating. Using synchrotron X-ray diffraction technique and molecular dynamics simulations, we elucidate that this anomaly is caused by the redistribution of polyhedral clusters affected by temperature. In metallic melts, the high-coordinated polyhedra are inclined to evolve into low-coordinated ones with increasing temperature. As the coordination number decreases, the average atomic distance between a center atom and atoms in the first shell of polyhedral clusters is reduced. This phenomenon is a ubiquitous feature for metallic melts consisting of various-sized polyhedra. This finding sheds light on the understanding of atomic structures and thermal behavior of disordered materials and will trigger more experimental and theoretical studies of liquids, amorphous alloys, glasses, and casting temperature effect on solidification process of crystalline materials. PMID:23733928

  17. Bayesian ensemble approach to error estimation of interatomic potentials

    DEFF Research Database (Denmark)

    Frederiksen, Søren Lund; Jacobsen, Karsten Wedel; Brown, K.S.

    2004-01-01

    Using a Bayesian approach a general method is developed to assess error bars on predictions made by models fitted to data. The error bars are estimated from fluctuations in ensembles of models sampling the model-parameter space with a probability density set by the minimum cost. The method is app...

  18. Interatomic potential construction with self-learning and adaptive database

    Science.gov (United States)

    Miwa, Kazutoshi; Ohno, Hiroshi

    2017-10-01

    We have developed an automatic machine learning potential (MLP) construction scheme, the self-learning and adaptive database (SLAD). The sample structures for training are collected by the molecular dynamics simulations using the MLP itself with the aid of the spilling factor for simultaneous error estimation. The utility of the SLAD is demonstrated by applying it for the solid-state ionic conductor, Li2B12H12 . Starting from the low-temperature α -phase structure, the MLP is successfully developed, for which the total number of density functional calculations required is only 84. The constructed MLP reproduces well the phase transition to the high-temperature β phase accompanied by an abrupt lattice expansion, promotion of Li diffusion, and orientational disordering of B12H12 complexes. The SLAD allows us the efficient construction of MLPs for complicated systems.

  19. Cardiopulmonary interactions

    African Journals Online (AJOL)

    2006-08-28

    Aug 28, 2006 ... applications to a particular subspecialty,2-5 the reader is advised to have .... Using Ohm's law, it is known that PVR = (mean PAP – mean LAP)/Qp. PVR is determined by the interactions of the large capacitance vessels of the pulmonary arterial tree and ..... care setting, the application of this gas is usually.

  20. Explicit Interaction

    DEFF Research Database (Denmark)

    Löwgren, Jonas; Eriksen, Mette Agger; Linde, Per

    2006-01-01

    as an interpretation of palpability, comprising usability as well as patient empowerment and socially performative issues. We present a prototype environment for video recording during physiotherapeutical consultation which illustrates our current thoughts on explicit interaction and serves as material for further...

  1. Interacting Components

    NARCIS (Netherlands)

    Orlic, B.; Broenink, Johannes F.; Welch, Peter; Kerridge, Jon; Barnes, Fred

    2006-01-01

    SystemCSP is a graphical modeling language based on both CSP and concepts of component-based software development. The component framework of SystemCSP enables specification of both interaction scenarios and relative execution ordering among components. Specification and implementation of

  2. Interactive Television.

    Science.gov (United States)

    Bisesi, Michael; Felder, B. Dell

    1986-01-01

    Universities can offer opportunities for workers in high-technology fields to gain state-of-the-art information and skills without traveling to campus, through interactive television training. Careful organization and planning of such programs, including selection of effective faculty and remote site personnel, are essential to their success. (MSE)

  3. Interactive Storytelling

    DEFF Research Database (Denmark)

    Schoenau-Fog, Henrik; Reng, Lars

    2015-01-01

    This book constitutes the refereed proceedings of the 8th International Conference on Interactive Digital Storytelling, ICIDS 2015, held in Copenhagen, Denmark, in November/December 2015. The 18 revised full papers and 13 short papers presented together with 9 posters, 9 workshop descriptions...

  4. Home range defense in the red fox, Vulpes vulpes L

    Science.gov (United States)

    Preston, E.M.

    1975-01-01

    This paper describes the home range defense behavior observed when nonresident male red foxes were introduced into established home ranges of resident male-female pairs. In 12 observation periods, four intruders were introduced to each of three mated pairs which had been given three weeks to acclimate to a 4.05-hectare, fenced enclosure. The residents centered their activities around a natural den and the frequency of intruder-resident encounters decreased rapidly with increasing distance from the den. The primary home range defense was continual harassment of the intruders by the resident males through agonistic displays and chases. Physical contact was rare. Even though the resident males were dominant in less than a majority of the interactions observed, they were usually successful in displacing the intruders within a few hours. The resident females seldom interacted with the intruders.

  5. Interactional Competence in Japanese as an Additional Language. Pragmatics & Interaction. Volume 4

    Science.gov (United States)

    Greer, Tim, Ed.; Ishida, Midori, Ed.; Tateyama, Yumiko, Ed.

    2017-01-01

    In the research literature on interactional competence in talk among second language speakers and their coparticipants, this volume of "Pragmatics & Interaction" is the first to focus on interaction in Japanese. The chapters examine the use and development of interactional practices in a wide range of social settings, from everyday…

  6. Fire and water: volcanology, geomorphology, and hydrogeology of the Cascade Range, central Oregon

    Science.gov (United States)

    Katharine V. Cashman; Natalia I. Deligne; Marshall W. Gannett; Gordon E. Grant; Anne. Jefferson

    2009-01-01

    This field trip guide explores the interactions among the geologic evolution, hydrology, and fluvial geomorphology of the central Oregon Cascade Range. Key topics include the geologic control of hydrologic regimes on both the wet and dry sides of the Cascade Range crest, groundwater dynamics and interaction between surface and groundwater in young volcanic arcs, and...

  7. Survivial Strategies in Bacterial Range Expansions

    Science.gov (United States)

    Frey, Erwin

    2014-03-01

    Bacterial communities represent complex and dynamic ecological systems. Different environmental conditions as well as bacterial interactions determine the establishment and sustainability of bacterial diversity. In this talk we discuss the competition of three Escherichia coli strains during range expansions on agar plates. In this bacterial model system, a colicin E2 producing strain C competes with a colicin resistant strain R and with a colicin sensitive strain S for new territory. Genetic engineering allows us to tune the growth rates of the strains and to study distinct ecological scenarios. These scenarios may lead to either single-strain dominance, pairwise coexistence, or to the coexistence of all three strains. In order to elucidate the survival mechanisms of the individual strains, we also developed a stochastic agent-based model to capture the ecological scenarios in silico. In a combined theoretical and experimental approach we are able to show that the level of biodiversity depends crucially on the composition of the inoculum, on the relative growth rates of the three strains, and on the effective reach of colicin toxicity.

  8. Relativistic tests with lunar laser ranging

    Science.gov (United States)

    Hofmann, F.; Müller, J.

    2018-02-01

    This paper presents the recent version of the lunar laser ranging (LLR) analysis model at the Institut für Erdmessung (IfE), Leibniz Universität Hannover and highlights a few tests of Einstein’s theory of gravitation using LLR data. Investigations related to a possible temporal variation of the gravitational constant, the equivalence principle, the PPN parameters β and γ as well as the geodetic precession were carried out. The LLR analysis model was updated by gravitational effects of the Sun and planets with the Moon as extended body. The higher-order gravitational interaction between Earth and Moon as well as effects of the solid Earth tides on the lunar motion were refined. The basis for the modeled lunar rotation is now a 2-layer core/mantle model according to the DE430 ephemeris. The validity of Einstein’s theory was studied using this updated analysis model and an LLR data set from 1970 to January 2015. Within the estimated accuracies, no deviations from Einstein’s theory are detected. A relative temporal variation of the gravitational constant is estimated as \\dot{G}/G_0=(7.1+/-7.6)×10-14~yr-1 , the test of the equivalence principle gives Δ(m_g/m_i)EM=(-3+/-5)×10-14 and the Nordtvedt parameter \

  9. Interactive cinema : engagement and interaction

    NARCIS (Netherlands)

    Vosmeer, Mirjam; Schouten, Ben; Mitchell, Alex; Fernández-Vara, Clara; Thue, David

    2014-01-01

    Technologies that were initially developed to be applied within the domain of video games are currently being used in experiments to explore their meaning and possibilities for cinema and cinema audiences. In this position paper we examine how narrativity, interactivity and engagement are mutually

  10. Interactive Macroeconomics

    Science.gov (United States)

    Di Guilmi, Corrado; Gallegati, Mauro; Landini, Simone

    2017-04-01

    Preface; List of tables; List of figures, 1. Introduction; Part I. Methodological Notes and Tools: 2. The state space notion; 3. The master equation; Part II. Applications to HIA Based Models: 4. Financial fragility and macroeconomic dynamics I: heterogeneity and interaction; 5. Financial fragility and macroeconomic Dynamics II: learning; Part III. Conclusions: 6. Conclusive remarks; Part IV. Appendices and Complements: Appendix A: Complements to Chapter 3; Appendix B: Solving the ME to solve the ABM; Appendix C: Specifying transition rates; Index.

  11. Plasma Interactions with Mixed Materials and Impurity Transport

    Energy Technology Data Exchange (ETDEWEB)

    Rognlien, T. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Beiersdorfer, Peter [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Chernov, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Frolov, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Magee, E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Rudd, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Umansky, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-10-28

    The project brings together three discipline areas at LLNL to develop advanced capability to predict the impact of plasma/material interactions (PMI) on metallic surfaces in magnetic fusion energy (MFE) devices. These areas are (1) modeling transport of wall impurity ions through the edge plasma to the core plasma, (2) construction of a laser blow-off (LBO) system for injecting precise amounts of metallic atoms into a tokamak plasma, and (3) material science analysis of fundamental processes that modify metallic surfaces during plasma bombardment. The focus is on tungsten (W), which is being used for the ITER divertor and in designs of future MFE devices. In area (1), we have worked with the University of California, San Diego (UCSD) on applications of the UEDGE/DUSTT coupled codes to predict the influx of impurity ions from W dust through the edge plasma, including periodic edge-plasma oscillations, and revived a parallel version of UEDGE to speed up these simulations. In addition, the impurity transport model in the 2D UEDGE code has been implemented into the 3D BOUT++ turbulence/transport code to allow fundamental analysis of the impact of strong plasma turbulence on the impurity transport. In area (2), construction and testing of the LBO injection system has been completed. The original plan to install the LBO on the National Spherical Torus Experiment Upgrade (NSTX-U) at Princeton and its use to validate the impurity transport simulations is delayed owing to NSTX-U being offline for substantial magnetic coil repair period. In area (3), an analytic model has been developed to explain the growth of W tendrils (or fuzz) observed for helium-containing plasmas. Molecular dynamics calculations of W sputtering by W and deuterium (D) ions shows that a spatial blending of interatomic potentials is needed to describe the near-surface and deeper regions of the material.

  12. Long-range electrostatic screening in ionic liquids.

    Science.gov (United States)

    Gebbie, Matthew A; Dobbs, Howard A; Valtiner, Markus; Israelachvili, Jacob N

    2015-06-16

    Electrolyte solutions with high concentrations of ions are prevalent in biological systems and energy storage technologies. Nevertheless, the high interaction free energy and long-range nature of electrostatic interactions makes the development of a general conceptual picture of concentrated electrolytes a significant challenge. In this work, we study ionic liquids, single-component liquids composed solely of ions, in an attempt to provide a novel perspective on electrostatic screening in very high concentration (nonideal) electrolytes. We use temperature-dependent surface force measurements to demonstrate that the long-range, exponentially decaying diffuse double-layer forces observed across ionic liquids exhibit a pronounced temperature dependence: Increasing the temperature decreases the measured exponential (Debye) decay length, implying an increase in the thermally driven effective free-ion concentration in the bulk ionic liquids. We use our quantitative results to propose a general model of long-range electrostatic screening in ionic liquids, where thermally activated charge fluctuations, either free ions or correlated domains (quasiparticles), take on the role of ions in traditional dilute electrolyte solutions. This picture represents a crucial step toward resolving several inconsistencies surrounding electrostatic screening and charge transport in ionic liquids that have impeded progress within the interdisciplinary ionic liquids community. More broadly, our work provides a previously unidentified way of envisioning highly concentrated electrolytes, with implications for diverse areas of inquiry, ranging from designing electrochemical devices to rationalizing electrostatic interactions in biological systems.

  13. Monte Carlo simulation of the interaction of X-ray spectrum with human tissue, in the energies range of diagnostic radiology; Simulacion Monte Carlo de la interaccion del espectro de rayos X con el tejido humano, en el rango de energias de diagnostico radiologico

    Energy Technology Data Exchange (ETDEWEB)

    Cayllahua Q, L. F.; Apaza V, G.; Vega R, J. L., E-mail: fredycayllahua@gmail.com [Universidad Nacional de San Agustin, Area de Fisica Medica, Av. Independencia s/n, Arequipa (Peru)

    2015-10-15

    Full text: This paper is an approach to an increasingly complete knowledge about the nature of the processes that occur during a simple examination of radiological diagnosis; know as X-rays are produced and how they will put their energy into the tissue of patients when they are subjected to an examination of radiological diagnosis. First, using the MCNP code an X-rays tube was simulated, where electrons are emitted from a filament (cathode) which travel a certain distance with a certain kinetic energy and then be stopped suddenly in the tungsten target. The X-rays emitted as a result of this interaction, are previously filtered through the inherent filter of Pyrex glass and then by a thin aluminum foil before quantification as an X-rays spectrum. 6 spectra (for 60, 80, 100, 120 and 140 KeV) were obtained. Second, using the Penelope code was simulated the interaction of the X-rays spectrum, obtained in the first part with human tissue, putting as simile of human tissue water phantoms of different thicknesses. As final result: dose of energy deposited (in 2 and 3-dimensional) and reflected, absorbed and transmitted photons spectra. (Author)

  14. Range-expanding pests and pathogens in a warming world.

    Science.gov (United States)

    Bebber, Daniel Patrick

    2015-01-01

    Crop pests and pathogens (CPPs) present a growing threat to food security and ecosystem management. The interactions between plants and their natural enemies are influenced by environmental conditions and thus global warming and climate change could affect CPP ranges and impact. Observations of changing CPP distributions over the twentieth century suggest that growing agricultural production and trade have been most important in disseminating CPPs, but there is some evidence for a latitudinal bias in range shifts that indicates a global warming signal. Species distribution models using climatic variables as drivers suggest that ranges will shift latitudinally in the future. The rapid spread of the Colorado potato beetle across Eurasia illustrates the importance of evolutionary adaptation, host distribution, and migration patterns in affecting the predictions of climate-based species distribution models. Understanding species range shifts in the framework of ecological niche theory may help to direct future research needs.

  15. Climate change-driven species' range shifts filtered by photoperiodism

    Science.gov (United States)

    Saikkonen, Kari; Taulavuori, Kari; Hyvönen, Terho; Gundel, Pedro E.; Hamilton, Cyd E.; Vänninen, Irene; Nissinen, Anne; Helander, Marjo

    2012-04-01

    Forecasts of species range shifts as a result of climate change are essential, because invasions by exotic species shape biodiversity and therefore ecosystem functions and services. Ecologists have focused on propagule pressure (for example, the number of individuals and invasion events), the characteristics of an invading species, and its new abiotic and biotic environment to predict the likelihood of range expansion and invasion. Here, we emphasize the role of photoperiodic response on the range expansion of species. Unlike temperature, the latitudinal gradient of seasonal changes in day length is a stable, abiotic environmental factor that does not change with local or global climate. Predicting range expansions across latitudes and the subsequent consequences for native communities requires a more comprehensive understanding of how species use day length to coordinate seasonal growth, reproduction, physiology and synchronization of life cycles with interacting individuals and species.

  16. Interactive Governance

    DEFF Research Database (Denmark)

    Bang, Henrik

    2016-01-01

    Governance analysis has exploded in recent years, and it has become nearly impossible to tell what difference the concept and practice of governance makes from those of government and state. In addition governance analysis has been placed more and more in the shadow of the new institutionalisms and...... and growth. However, interactive governance is not a property or effect of institutions; nor does it apply solely to those individuals who seek success above everything else. It is connective more than individualistic or collectivistic in nature; and it manifests a governability capacity which...

  17. Progress and Challenges in Short to Medium Range Coupled Prediction

    Science.gov (United States)

    Brassington, G. B.; Martin, M. J.; Tolman, H. L.; Akella, Santha; Balmeseda, M.; Chambers, C. R. S.; Cummings, J. A.; Drillet, Y.; Jansen, P. A. E. M.; Laloyaux, P.; hide

    2014-01-01

    The availability of GODAE Oceanview-type ocean forecast systems provides the opportunity to develop high-resolution, short- to medium-range coupled prediction systems. Several groups have undertaken the first experiments based on relatively unsophisticated approaches. Progress is being driven at the institutional level targeting a range of applications that represent their respective national interests with clear overlaps and opportunities for information exchange and collaboration. These include general circulation, hurricanes, extra-tropical storms, high-latitude weather and sea-ice forecasting as well as coastal air-sea interaction. In some cases, research has moved beyond case and sensitivity studies to controlled experiments to obtain statistically significant metrics.

  18. Study of beam-beam long range compensation with octupoles

    CERN Document Server

    AUTHOR|(CDS)2068329; Pieloni, Tatiana; Buffat, Xavier; Tambasco, Claudia

    2017-01-01

    Long range beam-beam effects are responsible for particle losses and define fundamental operational parameters of colliders (i.e. crossing angles, intensities, emittances, ${\\beta}$${^∗}$). In this study we propose octuple magnets as a possible scheme to efficiently compensate long-range beam-beam interactions with a global correction scheme. The impact and improvements on the dynamic aperture of colliding beams together with estimates of the luminosity potentials are dis- cussed for the HL-LHC upgrade and extrapolations made for the FCC project.

  19. Radar range measurements in the atmosphere.

    Energy Technology Data Exchange (ETDEWEB)

    Doerry, Armin Walter

    2013-02-01

    The earths atmosphere affects the velocity of propagation of microwave signals. This imparts a range error to radar range measurements that assume the typical simplistic model for propagation velocity. This range error is a function of atmospheric constituents, such as water vapor, as well as the geometry of the radar data collection, notably altitude and range. Models are presented for calculating atmospheric effects on radar range measurements, and compared against more elaborate atmospheric models.

  20. Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications

    Directory of Open Access Journals (Sweden)

    Fernanda Juarez

    2016-07-01

    Full Text Available Hydrogen interaction with bimetallic Au(Pd and Au(Rh systems are studied with the density functional theory (DFT-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111 were considered. The reactivity of the doped Au(111 toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s.

  1. Covalent magnetism, exchange interactions and anisotropy of the high temperature layered antiferromagnet MnB₂.

    Science.gov (United States)

    Khmelevskyi, S; Mohn, P

    2012-01-11

    The investigation of the electronic structure and magnetism for the compound MnB(2) with crystal structure type AlB(2) has been revisited to resolve contradictions between various experimental and theoretical results present in the literature. We find that MnB(2) exhibits an interesting example of a Kübler's covalent magnetism (Williams et al 1981 J. Appl. Phys. 52 2069). The covalent magnetism also appears to be the source of some disagreement between the calculated values of the magnetic moments and those given by neutron diffraction experiments. We show that this shortcoming is due to the atomic sphere approximation applied in earlier calculations. The application of the disordered local moment approach and the calculation of the inter-atomic exchange interactions within the Liechtenstein formalism reveal strong local moment antiferromagnetism with a high Néel temperature predicted from Monte Carlo simulations. A fully relativistic band structure calculation and then the application of the torque method yields a strong in-plane anisotropy of the Mn magnetic moments. The agreement of these results with neutron diffraction studies rules out any possible weak itinerant electron magnetism scenarios as proposed earlier for MnB(2).

  2. Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations

    Energy Technology Data Exchange (ETDEWEB)

    Grigorev, Petr [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Ghent University, Applied Physics EA17 FUSION-DC, St. Pietersnieuwstraat, 41 B4, B-9000 Gent (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Bakaev, Alexander; Terentyev, Dmitry [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Van Oost, Guido; Noterdaeme, Jean-Marie [Ghent University, Applied Physics EA17 FUSION-DC, St. Pietersnieuwstraat, 41 B4, B-9000 Gent (Belgium); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation)

    2017-02-15

    The interaction of H and He interstitial atoms with ½〈1 1 1〉 and 〈1 0 0〉 loops in tungsten (W) was studied by means of Molecular Static and Molecular Dynamics simulations. A recently developed interatomic potential was benchmarked using data for dislocation loops obtained earlier with two other W potentials available in literature. Molecular Static calculations demonstrated that ½〈1 1 1〉 loops feature a wide spectrum of the binding energy with a maximum value of 1.1 eV for H and 1.93 eV for He as compared to 0.89 eV and 1.56 eV for a straight ½〈1 1 1〉{1 1 0} edge dislocation. For 〈1 0 0〉 loops, the values of the binding energy were found to be 1.63 eV and 2.87 eV for H and He, respectively. These results help to better understand the role played by dislocation loops in H/He retention in tungsten. Based on the obtained results, a contribution of the considered dislocation loops to the trapping and retention under plasma exposure is discussed.

  3. Thermal motion in proteins: Large effects on the time-averaged interaction energies

    Energy Technology Data Exchange (ETDEWEB)

    Goethe, Martin, E-mail: martingoethe@ub.edu; Rubi, J. Miguel [Departament de Física Fonamental, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain); Fita, Ignacio [Institut de Biologia Molecular de Barcelona, Baldiri Reixac 10, 08028 Barcelona (Spain)

    2016-03-15

    As a consequence of thermal motion, inter-atomic distances in proteins fluctuate strongly around their average values, and hence, also interaction energies (i.e. the pair-potentials evaluated at the fluctuating distances) are not constant in time but exhibit pronounced fluctuations. These fluctuations cause that time-averaged interaction energies do generally not coincide with the energy values obtained by evaluating the pair-potentials at the average distances. More precisely, time-averaged interaction energies behave typically smoother in terms of the average distance than the corresponding pair-potentials. This averaging effect is referred to as the thermal smoothing effect. Here, we estimate the strength of the thermal smoothing effect on the Lennard-Jones pair-potential for globular proteins at ambient conditions using x-ray diffraction and simulation data of a representative set of proteins. For specific atom species, we find a significant smoothing effect where the time-averaged interaction energy of a single atom pair can differ by various tens of cal/mol from the Lennard-Jones potential at the average distance. Importantly, we observe a dependency of the effect on the local environment of the involved atoms. The effect is typically weaker for bulky backbone atoms in beta sheets than for side-chain atoms belonging to other secondary structure on the surface of the protein. The results of this work have important practical implications for protein software relying on free energy expressions. We show that the accuracy of free energy expressions can largely be increased by introducing environment specific Lennard-Jones parameters accounting for the fact that the typical thermal motion of protein atoms depends strongly on their local environment.

  4. Plaster glue complex permittivity response in the microwave range

    Directory of Open Access Journals (Sweden)

    Antonio Jeronimo Belfort de Oliveira

    2004-12-01

    Full Text Available This paper describes a complementary method for determining dielectric properties of granular materials using the Transmission/Reflection Method in order to estimate their moisture content. The Newton's Complex Interactive Method is used here as a numerical tool to calculate the complex permittivity of the plaster glue material. Results for samples with moisture contents of 35%, 40% and 45% in the range of 100 MHz to 3 GHz are presented.

  5. Finite-range effects in dilute Fermi gases at unitarity

    Energy Technology Data Exchange (ETDEWEB)

    Simonucci, Stefano [Department of Physics, University of Camerino, via Madonna delle Carceri 9, I-62032 Camerino, Italy, and INFN Sezione Perugia (Italy); Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Trento (Italy); Garberoglio, Giovanni [Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Trento (Italy); Taioli, Simone [Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Trento (Italy); Department of Physics, University of Trento, Via Sommarive 14, I-38123, Trento (Italy)

    2011-10-15

    We develop a theoretical method going beyond the contact-interaction approximation frequently used in mean-field theories of many-fermion systems, based on the low-energy T matrix of the pair potential to rigorously define the effective radius of the interaction. One of the main consequences of our approach is the possibility to investigate finite-density effects, which are outside the range of validity of approximations based on {delta}-like potentials. We apply our method to the calculation of density-dependent properties of an ultracold gas of {sup 6}Li atoms at unitarity, whose two-body interaction potential is calculated using ab initio quantum chemistry methods. We find that density effects will be significant in ultracold gases with densities 1 order of magnitude higher than those attained in current experiments.

  6. Electromagnetic interactions

    CERN Document Server

    Bosanac, Slobodan Danko

    2016-01-01

    This book is devoted to theoretical methods used in the extreme circumstances of very strong electromagnetic fields. The development of high power lasers, ultrafast processes, manipulation of electromagnetic fields and the use of very fast charged particles interacting with other charges requires an adequate theoretical description. Because of the very strong electromagnetic field, traditional theoretical approaches, which have primarily a perturbative character, have to be replaced by descriptions going beyond them. In the book an extension of the semi-classical radiation theory and classical dynamics for particles is performed to analyze single charged atoms and dipoles submitted to electromagnetic pulses. Special attention is given to the important problem of field reaction and controlling dynamics of charges by an electromagnetic field.

  7. Towards Generic Interaction Styles for Product Design

    DEFF Research Database (Denmark)

    Buur, Jacob; Stienstra, Marcelle

    2008-01-01

    a wider range of interactive products. In this paper we report on five years of continued research into interaction styles for telephones, kitchen equipment, HiFi products and medical devices, and we show how it is indeed possible and beneficial to formulate a set of generic interaction styles....... qualities among designers in a team, and that the naming of interaction styles helps establish an aesthetics of interaction design. However, that research focused on one particular product field, namely industrial controllers, and it was yet to be proven, if interaction styles do have generic traits across...

  8. Range profiles of low energy (100 to 1500 eV) implanted /sup 3/He and /sup 4/He in tungsten. II. Analysis and discussion. Materials Science Center Report No. 4108

    Energy Technology Data Exchange (ETDEWEB)

    Amano, J; Wagner, A; Seidman, D N

    1980-08-01

    The identifiable sources of possible systematic error in the measurement of the mean range (x bar) and the straggling (..delta..x) of the /sup 3/He and /sup 4/He range profiles, reported on in a previous paper were modeled mathematically and the resulting expressions numerically evaluated. The evaluations showed that these possible sources of systematic error were not of significant magnitude to affect the range parameters x bar and ..delta..x. The role of the transfer of energy, either indirectly or directly, from the incoming beam of He ions to those He atoms that had already been implanted was also considered as a possible source of systematic error. It was shown that there was a possibility of radiation-induced diffusion or the simple collisional displacement of He atoms at an implantation energy of 100 eV and a dose of 4 x 10/sup 15/ cm/sup -2/. It was also demonstrated that for the sample sizes employed in the experimental work (Part I) the integral profiles were characterized with a reasonable degree of statistical significance. The experimental results presented in Part I were compared with the calculated results of Biersack's and Haggmark's TRIM simulation program. There was qualitative agreement between the experimental and calculated values of the range parameters but not quantitative. In general, the experimental values of the dimensionless range parameters were greater then the calculated values. The possible sources of this discrepancy were attributed to: the use of the Moliere interatomic potential in the TRIM program; and possible low-energy channeling effects along the (110) direction of W. Simple expressions were given for the experimental range-energy data and the effective stopping powers of both /sup 3/He and /sup 4/He in W in the energy range 100 to 1500 eV.

  9. Interacting With Robots to Investigate the Bases of Social Interaction.

    Science.gov (United States)

    Sciutti, Alessandra; Sandini, Giulio

    2017-12-01

    Humans show a great natural ability at interacting with each other. Such efficiency in joint actions depends on a synergy between planned collaboration and emergent coordination, a subconscious mechanism based on a tight link between action execution and perception. This link supports phenomena as mutual adaptation, synchronization, and anticipation, which cut drastically the delays in the interaction and the need of complex verbal instructions and result in the establishment of joint intentions, the backbone of social interaction. From a neurophysiological perspective, this is possible, because the same neural system supporting action execution is responsible of the understanding and the anticipation of the observed action of others. Defining which human motion features allow for such emergent coordination with another agent would be crucial to establish more natural and efficient interaction paradigms with artificial devices, ranging from assistive and rehabilitative technology to companion robots. However, investigating the behavioral and neural mechanisms supporting natural interaction poses substantial problems. In particular, the unconscious processes at the basis of emergent coordination (e.g., unintentional movements or gazing) are very difficult-if not impossible-to restrain or control in a quantitative way for a human agent. Moreover, during an interaction, participants influence each other continuously in a complex way, resulting in behaviors that go beyond experimental control. In this paper, we propose robotics technology as a potential solution to this methodological problem. Robots indeed can establish an interaction with a human partner, contingently reacting to his actions without losing the controllability of the experiment or the naturalness of the interactive scenario. A robot could represent an "interactive probe" to assess the sensory and motor mechanisms underlying human-human interaction. We discuss this proposal with examples from our

  10. Constraints on New Gravitylike Forces in the Nanometer Range

    CERN Document Server

    Kamiya, Y; Tani, M; Kim, G N; Komamiya, S

    2015-01-01

    We report on a new constraint on gravitylike short-range forces, in which the interaction charge is mass, obtained by measuring the angular distribution of 5 A neutrons scattering off atomic xenon gas. Around 10^7 scattering events were collected at the 40 m small angle neutron scattering beam line located at the HANARO research reactor of the Korean Atomic Energy Research Institute. The extracted coupling strengths of new forces in the Yukawa-type parametrization are g^2 = (0.2 \\pm 6.8 \\pm 2.0) \\times 10^-15 GeV^2 and g^2 = (-5.3 \\pm 9.0 + 2.7 -2.8) \\times 10^-17 GeV^2 for interaction ranges of 0.1 and 1.0 nm, respectively. These strengths correspond to 95% confidence level limits of g^2 < (1.4 \\pm 0.2) \\times 10^-14 GeV^-2 and g^2 < (1.3 \\pm 0.2) \\times 10^-16 GeV^-2, improving the current limits for interaction ranges between 4 and 0.04 nm by a factor of up to 10.

  11. Flavivirus-Mosquito Interactions

    Directory of Open Access Journals (Sweden)

    Yan-Jang S. Huang

    2014-11-01

    Full Text Available The Flavivirus genus is in the family Flaviviridae and is comprised of more than 70 viruses. These viruses have a broad geographic range, circulating on every continent except Antarctica. Mosquito-borne flaviviruses, such as yellow fever virus, dengue virus serotypes 1–4, Japanese encephalitis virus, and West Nile virus are responsible for significant human morbidity and mortality in affected regions. This review focuses on what is known about flavivirus-mosquito interactions and presents key data collected from the field and laboratory-based molecular and ultrastructural evaluations.

  12. Colored Range Searching in Linear Space

    DEFF Research Database (Denmark)

    Grossi, Roberto; Vind, Søren Juhl

    2014-01-01

    In colored range searching, we are given a set of n colored points in d ≥ 2 dimensions to store, and want to support orthogonal range queries taking colors into account. In the colored range counting problem, a query must report the number of distinct colors found in the query range, while...... an answer to the colored range reporting problem must report the distinct colors in the query range. We give the first linear space data structure for both problems in two dimensions (d = 2) with o(n) worst case query time. We also give the first data structure obtaining almost-linear space usage and o...

  13. WPC's Short Range Forecast Coded Bulletin

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Short Range Forecast Coded Bulletin. The Short Range Forecast Coded Bulletin describes the expected locations of high and low pressure centers, surface frontal...

  14. Range-Based Auto-Focus Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Maracel Systems and Software Technologies, LLC proposes a revolutionary Range-Based Auto Focus (RBAF) system that will combine externally input range, such as might...

  15. Grounded theory: building a middle-range theory in nursing

    Directory of Open Access Journals (Sweden)

    Maria João Fernandes

    2015-03-01

    Full Text Available The development of nursing as a discipline results from a boom of investigations underway for nearly a century, and of the construction of theories that have arisen during the 1950’s, with greater relevance since the 1960’s. Giving continuation to the production of knowledge in nursing and seeking to contribute to the increase in the number of explanatory theories of the functional content of nurses, there is interest in answering the question: how can a middle-range theory in nursing be built that explains the nurse-elderly interaction in a successful aging process? As well, we address the goal of describing the process of building a middle-range theory in nursing. Middle-range theory refers to a qualitative paradigm study of inductive thinking, developed in the context of primary health care. The information was collected through participant observation and interviews. Method of analysis grounded theory by Corbin and Strauss(1 was followed, utilizing the triangulation of data and theoretical sampling. Grounded theory has become a method of analysis which facilitates the understanding and explanation of the phenomenon under study. By making clear the nature and process of the nurse-elderly interaction in the selected context and within the context of successful aging, a middle-range theory proposal emerged.

  16. Report to Congress on Sustainable Ranges, 2008

    Science.gov (United States)

    2008-01-01

    Air Facility Quantico in FY2008. RAICUZ studies at Townsend Range, Chocolate Mountain Aerial Gunnery Range, and Barry M Goldwater Range-West are on...representatives from Arizona, California, Nevada, New Mexico and Utah and other interested stakeholders. Part of the working group’s tactical

  17. Long-range beam–beam compensation using wires

    CERN Document Server

    Zimmermann, F

    2015-01-01

    At the LHC, the effect of unavoidable long-range beam–beam collisions reduces the dynamic aperture, calling for a minimum crossing angle. A wire compensator partially cancels the effect of the long-range collisions, and may allow operation with reduced crossing angle or decreased beta function at the interaction point, thereby increasing the (virtual) peak luminosity. In this chapter, we describe the proposed compensation scheme, previous validation experiments with a single beam and multiple wires at the SPS, simulations for the LHC high-luminosity upgrade, a demonstrator project with real long-range encounters foreseen in the LHC proper, and the possible use of a low-energy electron beam as a future ultimate “wire”.

  18. Short-Range Correlation Models in Electronic Structure Theory

    Science.gov (United States)

    Goldey, Matthew Bryant

    Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, the correlation of the movement of electrons proves to be sufficient, yet exact methods for capturing dynamic correlation inherently scale polynomially with system size despite the locality of the electron cusp. This work explores a new family of methods for enhancing the locality of dynamic correlation methodologies with an aim toward improving accuracy and scalability. The introduction of range-separation into ab initio wavefunction methods produces short-range correlation methodologies, which can be supplemented with much faster approximate methods for long-range interactions. First, I examine attenuation of second-order Moller-Plesset perturbation theory (MP2) in the aug-cc-pVDZ basis. MP2 treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter within either the complementary error function (erfc) or a sum of two error functions (terfc), superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intra-molecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy (SMP2) proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a

  19. Hard probes of short-range nucleon-nucleon correlations

    Energy Technology Data Exchange (ETDEWEB)

    J. Arrington, D. W. Higinbotham, G. Rosner, M. Sargsian

    2012-10-01

    The strong interaction of nucleons at short distances leads to a high-momentum component to the nuclear wave function, associated with short-range correlations between nucleons. These short-range, high-momentum structures in nuclei are one of the least well understood aspects of nuclear matter, relating to strength outside of the typical mean-field approaches to calculating the structure of nuclei. While it is difficult to study these short-range components, significant progress has been made over the last decade in determining how to cleanly isolate short-range correlations in nuclei. We have moved from asking if such structures exist, to mapping out their strength in nuclei and studying their microscopic structure. A combination of several different measurements, made possible by high-luminosity and high-energy accelerators, coupled with an improved understanding of the reaction mechanism issues involved in studying these structures, has led to significant progress, and provided significant new information on the nature of these small, highly-excited structures in nuclei. We review the general issues related to short-range correlations, survey recent experiments aimed at probing these short-range structures, and lay out future possibilities to further these studies.

  20. Compressed Data Structures for Range Searching

    DEFF Research Database (Denmark)

    Bille, Philip; Gørtz, Inge Li; Vind, Søren Juhl

    2015-01-01

    matrices and web graphs. Our contribution is twofold. First, we show how to compress geometric repetitions that may appear in standard range searching data structures (such as K-D trees, Quad trees, Range trees, R-trees, Priority R-trees, and K-D-B trees), and how to implement subsequent range queries......We study the orthogonal range searching problem on points that have a significant number of geometric repetitions, that is, subsets of points that are identical under translation. Such repetitions occur in scenarios such as image compression, GIS applications and in compactly representing sparse...... that supports range searching....

  1. Interactive Theorem Proving and Verification

    Indian Academy of Sciences (India)

    Research in the area of automated reasoning is largely concentrated around two major themes – Automated Theorem Proving and Interactive Theorem Proving. The goal of Auto- mated Theorem Proving, as the name suggests, is to try to prove a wide range of mathematical theorems using a computer in an automatic ...

  2. Structure, stability, and formation pathways of colloidal gels in systems with short-range attraction and long-range repulsion.

    Science.gov (United States)

    van Schooneveld, Matti M; de Villeneuve, Volkert W A; Dullens, Roel P A; Aarts, Dirk G A L; Leunissen, Mirjam E; Kegel, Willem K

    2009-04-09

    We study colloidal gels formed upon centrifugation of dilute suspensions of spherical colloids (radius 446 nm) that interact through a long-range electrostatic repulsion (Debye length approximately 850 nm) and a short-range depletion attraction (approximately 12.5 nm), by means of confocal scanning laser microscopy (CSLM). In these systems, at low colloid densities, colloidal clusters are stable. Upon increasing the density by centrifugation, at different stages of cluster formation, we show that colloidal gels are formed that significantly differ in structure. While significant single-particle displacements do not occur on the hour time scale, the different gels slowly evolve within several weeks to a similar structure that is at least stable for over a year. Furthermore, while reference systems without long-range repulsion collapse into dense glassy states, the repulsive colloidal gels are able to support external stress in the form of a centrifugal field of at least 9g.

  3. On lattice oscillator equilibrium equation with positive infinite-range many-body potentials

    National Research Council Canada - National Science Library

    W.I. Skrypnik

    2010-01-01

    The symmetrized lattice Kirkwood-Salsburg (KS) equation for the Gibbs grand canonical correlation functions of the lattice oscillators, interacting via positive infinite-range manybody potentials, is solved...

  4. Novel trends in electrocatalysis: Extended Brewer hypo-hyper-d-interionic bonding theory and selective interactive grafting of composite bifunctional electrocatalysts for simultaneous anodic hydrogen

    Directory of Open Access Journals (Sweden)

    Neophytides S.G.

    2003-01-01

    Full Text Available Novel Trends in Electrocatalysis: Extended Brewer Hypo-Hyper-d-lnterionic Bonding Theory and Selective Interactive Grafting of Composite Bifunctional Electrocatalysts for Simultaneous Anodic Hydrogen and CO OxidationThe Extended Brewer Interactive Interionic Bonding Theory (EBIIBT has been developed to show the equivalence of interatomic and interionic bonding features, and for their mutual combinations, as well as its effect upon electrocatalytic properties for the hydrogen electrode reactions (HELR. The equivalence of interionic hypo-hyper-d-interelectronic interaction in both metallic and any other ionic state and its effect upon electrocatalytic properties for hydrogen electrode reactions (HELR has been proved and inferred. TG (Thermal Gravimetry analysis of TPR (Temperature Programmed Reduction of mixed hypc-hyper-d-electronic oxides of transition elements was broadly employed to prove the EBIIBT effect as reflected in dramatically decreased individual temperatures of their mutual reduction into intermetallic phases. The same interionic Brewer (and/or intermetallic bonding effect has been confirmed both by UPD of hyper-d-upon hypo-d-electronic substrates and vice versa, and by the shift of bonding peaks in XPS analysis.

  5. An algorithm for segmenting range imagery

    Energy Technology Data Exchange (ETDEWEB)

    Roberts, R.S.

    1997-03-01

    This report describes the technical accomplishments of the FY96 Cross Cutting and Advanced Technology (CC&AT) project at Los Alamos National Laboratory. The project focused on developing algorithms for segmenting range images. The image segmentation algorithm developed during the project is described here. In addition to segmenting range images, the algorithm can fuse multiple range images thereby providing true 3D scene models. The algorithm has been incorporated into the Rapid World Modelling System at Sandia National Laboratory.

  6. Report to Congress on Sustainable Ranges, 2010

    Science.gov (United States)

    2010-05-01

    Continuing to work with JIOR to provide a mobile service which can be deployed at the Urban Operations Complex ( UOC ) on Range 62. Electronic Combat...range; some means of facilitating IO play but no organic capability. NTTR continuing to work with JIOR to provide a mobile service to deploy at UOC ...no organic capability. Continuing to work with JIOR to provide a mobile service which can be deployed at the UOC . Collective Ranges Information

  7. Report to Congress on Sustainable Ranges, 2015

    Science.gov (United States)

    2015-03-01

    no organic capability. HQ NTTR continues to work with JIOR to provide a mobile service which can be deployed at the Urban Operations Complex ( UOC ...NTTR continues to work with JIOR to provide a mobile service which can be deployed at the Urban Operations Complex ( UOC ) on Range 62. Electronic... UOC ) on Range 62. Electronic Combat Support h The range lacks a complete electronic target set. EA platforms do not get real-time feedback on their

  8. Ultracold fermions with repulsive interactions

    Directory of Open Access Journals (Sweden)

    Ketterle W.

    2013-08-01

    Full Text Available An ultracold Fermi gas with repulsive interaction has been studied. For weak interactions, the atomic gas is metastable, and the interactions were characterized by obtaining the isothermal compressibility from atomic density profiles. For stronger interactions (kFa ≈ 1, rapid conversion into Feshbach molecules is observed. When the conversion rate becomes comparable to the Fermi energy divided by η, the atomic gas cannot reach equilibrium without forming pairs. This precludes the predicted transition to a ferromagnetic state (Stoner transition. The absence of spin fluctuations proves that the gas stays paramagnetic. In free space, a Fermi gas with strong short-range repulsion does not exist because of the rapid coupling to molecular states.

  9. Range contraction in large pelagic predators.

    Science.gov (United States)

    Worm, Boris; Tittensor, Derek P

    2011-07-19

    Large reductions in the abundance of exploited land predators have led to significant range contractions for those species. This pattern can be formalized as the range-abundance relationship, a general macroecological pattern that has important implications for the conservation of threatened species. Here we ask whether similar responses may have occurred in highly mobile pelagic predators, specifically 13 species of tuna and billfish. We analyzed two multidecadal global data sets on the spatial distribution of catches and fishing effort targeting these species and compared these with available abundance time series from stock assessments. We calculated the effort needed to reliably detect the presence of a species and then computed observed range sizes in each decade from 1960 to 2000. Results suggest significant range contractions in 9 of the 13 species considered here (between 2% and 46% loss of observed range) and significant range expansions in two species (11-29% increase). Species that have undergone the largest declines in abundance and are of particular conservation concern tended to show the largest range contractions. These include all three species of bluefin tuna and several marlin species. In contrast, skipjack tuna, which may have increased its abundance in the Pacific, has also expanded its range size. These results mirror patterns described for many land predators, despite considerable differences in habitat, mobility, and dispersal, and imply ecological extirpation of heavily exploited species across parts of their range.

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    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

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    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

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    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  13. Willow Flycatcher Range - CWHR [ds594

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  14. Western Pond Turtle Range - CWHR [ds598

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  15. Great Blue Heron Range - CWHR [ds609

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

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    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  17. Bank Swallow Range - CWHR [ds606

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  18. Northern Leopard Frog Range - CWHR [ds593

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  19. Yellow Warbler Range - CWHR [ds607

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...

  20. Great Egret Range - CWHR [ds610

    Data.gov (United States)

    California Department of Resources — Vector datasets of CWHR range maps are one component of California Wildlife Habitat Relationships (CWHR), a comprehensive information system and predictive model for...